Subject: Summary of the coordinates of Ru(bpy)23+

From: <[email-masked]>
Date: Thu, 27 Mar 1997 13:52:19 +0100 (NFT)

Dear CCl'ers,

I would like to thank everyone who have answered me.
 
You will find below the summary of the answers that i received for the 
following question:

> I'm looking for the X-ray coordinates of the complexe [Ru(bipy)3]2+ to
> study its properties. I have a reference with a structural description
> but i would like to describe the system with its whole symetry. 
>    
> Is there anyone who could help me?
> 

Geoffrey 

**********************************************************************************
* Geoffrey                            * Service de Chimie des Materiaux Nouveaux *          
* Pourtois, PhD student - Assistant   * Center for Research in                   * 
* e-mail : [email-masked] * Molecular Electronics and Photonics      * 
* tel    : +32 65 37 3363             * University of Mons-Hainaut 7000 Mons     *
* fax  : +32 65 37 3366               * Belgium		                         *           
*        +32 65 37 3054               *                                          *
* http://morris.umh.ac.be/            * 					 *	      
**********************************************************************************

Dr EWA SKRZYPCZAK-JAN wrote:

Do the search in the Cambridge structural database (CSD), if this structure
was ever solved you should get coordinates, bond length and angles, torsion
angles, stereo diagram, etc. You can also find similar compounds and calculate
a histogram of geometrical data to know the probability of the occurance of
a certain value. CSD is not a public domain but most universities pay the
license and keep it somewhere.
Good luck,
Ewa

Dr Aikinori MURAKAMI wrote:

Hi,

You may get the structure from CCDC, Cambridge Crystal Data.
I heard it is free for academic site.
        http://www.ccdc.cam.ac.uk
It's has (almost) D3 symmetry.

It may help you.

Akinori Murakami
RITE

P.S.
I am also interested in the oxidation power of [Ru(bipy)3]2+. 
I calculated the structure of [Ru(bipy)3]2+ by HF method

Dr Pablo Vitoria Garc wrote:

Dear Geoffrey,

Below I send you the results of a search of the Cambridge 
Crystallographic Database for [Ru(bipy)3]2+. You may find some useful 
references there. I also send you an attached file with the crystal 
coordinates of the compounds mentioned below. The format is CCD .DAT.

Best regards

Pablo

---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF
tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate)
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
D.P.Rillema,D.S.Jones,H.A.Levy
J.Chem.Soc.,Chem.Comm., , 849,1979
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF01
tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate)
at 105 deg.K
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
M.Biner,H.-B.Burgi,A.Ludi,C.Rohr
J.Am.Chem.Soc., 114, 5197,1992
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF10
tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate)
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy
Inorg.Chem., 31, 2935,1992
---------+---------+---------+---------+---------+---------+---------+---------+
HEGMIP
tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
J.M.Harrowfield,A.N.Sobolev
Aust.J.Chem., 47, 763,1994
---------+---------+---------+---------+---------+---------+---------+---------+
HEGMIP01
tris(2,2'-Bipyridyl)-ruthenium diperchlorate
racemic form
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
E.Krausz,H.Riesen,A.D.Rae
Aust.J.Chem., 48, 929,1995
---------+---------+---------+---------+---------+---------+---------+---------+
HIGZAY
bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr
      ate
2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1)
H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi
Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996
---------+---------+---------+---------+---------+---------+---------+---------+
YUMJOF
tris(2,2'-Bipyridyl)-ruthenium diperchlorate monohydrate
resolved form
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-),H2 O1
E.Krausz,H.Riesen,A.D.Rae
Aust.J.Chem., 48, 929,1995
---------+---------+---------+---------+---------+---------+---------+---------+
ZEZMAS
tris(2,2'-Bipyridyl)-ruthenium (o-phenylenebis(oxamato-N,O))-copper(ii) nonahydr
      ate
C30 H24 N6 Ru1 2+,C10 H4 Cu1 N2 O6 2-,9(H2 O1)
S.S.Turner,C.Michaut,O.Kahn,L.Ouahab,A.Lecas,E.Amouyal
New J.Chem.(Nouv.J.Chim.), 19, 773,1995

--------------------------------------------------------------------------------
Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
--------------------------------------------------------------------------------

Content-Type: TEXT/PLAIN; charset=US-ASCII; name="rubipy.dat"
Content-ID: <Pine.ULT.3.91.970324212743.3078B@lgdx02>
Content-Description: .dat file

#BPYRUF  53800409       32  9  0  0  0  6  6 14 54  0 84132100000000000000100079
 10760 10760 16391    90    90   120333000 1 1 3 0 0 0  0  0165P-3c1     240
R=0.0440 
211 0121 0112 0101 0201 0112 0021 0011 0112 0101 0011 0112 6021 0121 0112 6
211 0201 0112 6
C  68H  23F  64N  68P 105RU140
RU1        0      0  25000 P1     33333  66667  12953 F1     35200  55840   7401
F2     22394  54183  18373 N1     18925  10629  18604 C1     28389  24013  21255
C2     40792  32488  17038 C3     43818  27453  10050 C4     34631  13961   7551
C5     22349   5751  11839 H1     46123  40281  18560 H2     51502  32929   7510
H3     35539  10219   2944 H4     16308  -3239  10481 N1A   -10629   8296  18604
N1B    -8296 -18925  18604 N1I    10629  18925  31396 N1J     8296 -10629  31396
N1K   -18925  -8296  31396 C1I    24013  28389  28745 C1A   -24013   4376  21255
C5A    -5751  16598  11839 C1B    -4376 -28389  21255 C5B   -16598 -22349  11839
C5I     5751  22349  38161 C1J     4376 -24013  28745 C5J    16598  -5751  38161
C1K   -28389  -4376  28745 C5K   -22349 -16598  38161 C2I    32488  40792  32962
C2A   -32488   8304  17038 C4A   -13961  20670   7551 H4A     3239  19547  10481
C2B    -8304 -40792  17038 C4B   -20670 -34631   7551 H4B   -19547 -16308  10481
C4I    13961  34631  42449 H4I    -3239  16308  39519 C2J     8304 -32488  32962
C4J    20670 -13961  42449 H4J    19547   3239  39519 C2K   -40792  -8304  32962
C4K   -34631 -20670  42449 H4K   -16308 -19547  39519 C3I    27453  43818  39950
H1I    40281  46123  31440 C3A   -27453  16365  10050 H1A   -40281   5842  18560
H3A   -10219  25320   2944 C3B   -16365 -43818  10050 H1B    -5842 -46123  18560
H3B   -25320 -35539   2944 H3I    10219  35539  47056 C3J    16365 -27453  39950
H1J     5842 -40281  31440 H3J    25320 -10219  47056 C3K   -43818 -16365  39950
H1K   -46123  -5842  31440 H3K   -35539 -25320  47056 H2I    32929  51502  42490
H2A   -32929  18573   7510 H2B   -18573 -51502   7510 H2J    18573 -32929  42490
H2K   -51502 -18573  42490 F1A    44160  79360   7401 F1B    20640  64800   7401
F2A    45817  68211  18373 F2B    31789  77606  18373
 5 3 0 2 620 6 7 8 5 7 8 910 1 1 1 1 1171515161617181819192021222223242425252627
272829293030313132343435373939404242434547505457 2 2 2 2 91021282326324735503745
40544357
#BPYRUF0153930223       82  9  0  0  0  6  6 77120  0245132200000000000000000092
 18338 18338 16216    90    90   120333000 7 713 0 0 0  0181159P31c      640
R=0.0270 
211 0121 0112 0101 0201 0112 0021 0011 0112 0121 0211 0112 6201 0101 0112 6
011 0021 0112 6
C  68H  23F  64N  68P 105RU140
RU1        0      0  23490 N1     -9890   -770  30120 N2    -10100  -9230  17160
C1    -17660  -6810  27740 C2    -24590  -8750  32570 C3    -23770  -4390  39830
C4    -15860   2150  41790 C5     -9090   3890  36880 C6    -17810 -11320  20090
C7    -25200 -17040  16240 C8    -24600 -20920   9130 C9    -16780 -18800   6040
C10    -9700 -13120  10240 RU2    33333  66667  24840 N3     23570  66430  31260
N4     23120  57920  18260 C11    15750  61210  28300 C12     8720  60010  32570
C13     9550  64160  39980 C14    17580  69940  42530 C15    24430  70890  38190
C16    15510  56620  20690 C17     8200  51890  16250 C18     8720  47880   9200
C19    16360  48810   6820 C20    23370  53720  11510 RU3    33300  66667  76670
N5     31540  56230  83060 N6     23750  57160  70050 C21    25510  48710  80110
C22    23580  41330  84150 C23    27860  41510  91280 C24    34270  49190  93980
C25    35870  56380  89860 C26    21530  49230  72340 C27    16000  42200  67880
C28    12690  43540  60710 C29    14700  51560  58340 C30    20230  58190  63150
P1     30970  32710  63420 F1     34540  41130  68623 F2     36190  29670  68740
F3     27330  24320  58040 F4     23090  28190  69540 F5     25580  35570  57850
F6     38650  37300  57120 P2      1950  35600  36590 F7      7080  32630  42520
F8     -3150  38390  30730 F9      9790  39890  30490 F10    -5980  31090  42750
F11    -1660  27010  31520 F12     5450  44080  41750 H1    -29920 -12910  30860
H2    -28090  -6050  43300 H3    -15050   5440  46570 H4     -4120   8380  38370
H5    -30510 -18330  18450 H6    -29580 -24860   6320 H7    -16220 -21320   1150
H8     -4330 -11920   8280 H9      3280  56290  30410 H10     4780  63160  43140
H11    18310  73140  47380 H12    29920  74770  40140 H13     3010  51400  17950
H14     3840  44590   5950 H15    16780  46010   2070 H16    29150  55330  11150
H17    19310  36080  82050 H18    26480  36480  94170 H19    37460  49440  98700
H20    40090  61650  91970 H21    14570  36700  69650 H22     8980  38870  57410
H23    12400  52540  53500 H24    21380  63720  61840 N1A      770  -9120  30120
N1B     9120   9890  30120 N2A     9230   -870  17160 N2B      870  10100  17160
C1A     6810 -10850  27740 C5A    -3890 -12980  36880 C1B    10850  17660  27740
C5B    12980   9090  36880 C6A    11320  -6490  20090 C10A   13120   3420  10240
C6B     6490  17810  20090 C10B   -3420   9700  10240 C2A     8750 -15840  32570
C4A    -2150 -18010  41790 H4A    -8380 -12500  38370 C2B    15840  24590  32570
C4B    18010  15860  41790 H4B    12500   4120  38370 C7A    17040  -8160  16240
C9A    18800   2020   6040 H8A    11920   7590   8280 C7B     8160  25200  16240
C9B    -2020  16780   6040 H8B    -7590   4330   8280 C3A     4390 -19380  39830
H1A    12910 -17010  30860 H3A    -5440 -20490  46570 C3B    19380  23770  39830
H1B    17010  29920  30860 H3B    20490  15050  46570 C8A    20920  -3680   9130
H5A    18330 -12180  18450 H7A    21320   5100   1150 C8B     3680  24600   9130
H5B    12180  30510  18450 H7B    -5100  16220   1150 H2A     6050 -22040  43300
H2B    22040  28090  43300 H6A    24860  -4720   6320 H6B     4720  29580   6320
N3A    33570  57140  31260 N3B    42860  76430  31260 N4A    42080  65200  18260
N4B    34800  76880  18260 C11A   38790  54540  28300 C15A   29110  53540  38190
C11B   45460  84250  28300 C15B   46460  75570  38190 C16A   43380  58890  20690
C20A   46280  69650  11510 C16B   41110  84490  20690 C20B   30350  76630  11510
C12A   39990  48710  32570 C14A   30060  47640  42530 H12A   25230  55150  40140
C12B   51290  91280  32570 C14B   52360  82420  42530 H12B   44850  70080  40140
C17A   48110  56310  16250 C19A   51190  67550   6820 H16A   44670  73820  11150
C17B   43690  91800  16250 C19B   32450  83640   6820 H16B   26180  70850  11150
C13A   35840  45390  39980 H9A    43710  46990  30410 H11A   26860  45170  47380
C13B   54610  90450  39980 H9B    53010  96720  30410 H11B   54830  81690  47380
C18A   52120  60840   9200 H13A   48600  51610  17950 H15A   53990  70770   2070
C18B   39160  91280   9200 H13B   48390  96990  17950 H15B   29230  83220   2070
H10A   36840  41620  43140 H10B   58380  95220  43140 H14A   55410  59250   5950
H14B   40750  96160   5950 N5A    43770  75310  83060 N5B    24690  68460  83060
N6A    42840  66590  70050 N6B    33410  76250  70050 C21A   51290  76800  80110
C25A   43620  79490  89860 C21B   23200  74490  80110 C25B   20510  64130  89860
C26A   50770  72300  72340 C30A   41810  62040  63150 C26B   27700  78470  72340
C30B   37960  79770  63150 C22A   58670  82250  84150 C24A   50810  85080  93980
H20A   38350  78440  91970 C22B   17750  76420  84150 C24B   14920  65730  93980
H20B   21560  59910  91970 C27A   57800  73800  67880 C29A   48440  63140  58340
H24A   36280  57660  61840 C27B   26200  84000  67880 C29B   36860  85300  58340
H24B   42340  78620  61840 C23A   58490  86350  91280 H17A   63920  83230  82050
H19A   50560  88020  98700 C23B   13650  72140  91280 H17B   16770  80690  82050
H19B   11980  62540  98700 C28A   56460  69150  60710 H21A   63300  77870  69650
H23A   47460  59860  53500 C28B   30850  87310  60710 H21B   22130  85430  69650
H23B   40140  87600  53500 H18A   63520  90000  94170 H18B   10000  73520  94170
H22A   61130  70110  57410 H22B   29890  91020  57410
  2  4  1  5  6  7  8  2  3  9 10 11  3 15 17 14 18 19 20 21 15 16 22 23 24 16
 28 30 27 31 32 33 34 28 29 35 36 37 29 41  0 40 40 40 40 40 48  0 47 47 47 47
 47  5  6  7  8 10 11 12 13 18 19 20 21 23 24 25 26 31 32 33 34 36 37 38 39  1
  1  1  1 78 78 79 79 80 80 81 81 82 83 83 84 85 85 86 87 87 88 89 89 90 90 91
 93 93 94 96 96 97 99 99100102105108111 14 14 14 14118118119119120120121121122
123123124125125126127127128129129130130131133133134136136137139139140142145148
151 27 27 27 27158158159159160160161161162163163164165165166167167168169169170
170171173173174176176177179179180182185188191  4  9 12 13 17 22 25 26 30 35 38
 39 82 86 84 88 91102 94105 97108100111122126124128131142134145137148140151162
166164168171182174185177188180191
#BPYRUF1053930429       32  9  0  0  0  6  6 14 54  0 84132100000010000000000092
 10760 10760 16391    90    90   120333000 1 1 3 0 0 0  0174165P-3c1     240
R=0.0440 
211 0121 0112 0101 0201 0112 0021 0011 0112 0101 0011 0112 6021 0121 0112 6
211 0201 0112 6
C  68H  23F  64N  68P 105RU140
RU1        0      0  25000 N1     18930  10630  18600 C1     28390  24010  21260
C2     40790  32490  17040 C3     43820  27450  10050 C4     34630  13960   7550
C5     22350   5750  11840 P1     33333  66667  12953 F1     35200  55840   7400
F2     22390  54180  18370 H1     46100  40300  18600 H2     51500  32900   7500
H3     35500  10230   2900 H4     16300  -3200  10500 N1A   -10630   8300  18600
N1B    -8300 -18930  18600 N1I    10630  18930  31400 N1J     8300 -10630  31400
N1K   -18930  -8300  31400 C1I    24010  28390  28740 C1A   -24010   4380  21260
C5A    -5750  16600  11840 C1B    -4380 -28390  21260 C5B   -16600 -22350  11840
C5I     5750  22350  38160 C1J     4380 -24010  28740 C5J    16600  -5750  38160
C1K   -28390  -4380  28740 C5K   -22350 -16600  38160 C2I    32490  40790  32960
C2A   -32490   8300  17040 C4A   -13960  20670   7550 H4A     3200  19500  10500
C2B    -8300 -40790  17040 C4B   -20670 -34630   7550 H4B   -19500 -16300  10500
C4I    13960  34630  42450 H4I    -3200  16300  39500 C2J     8300 -32490  32960
C4J    20670 -13960  42450 H4J    19500   3200  39500 C2K   -40790  -8300  32960
C4K   -34630 -20670  42450 H4K   -16300 -19500  39500 C3I    27450  43820  39950
H1I    40300  46100  31400 C3A   -27450  16370  10050 H1A   -40300   5800  18600
H3A   -10230  25270   2900 C3B   -16370 -43820  10050 H1B    -5800 -46100  18600
H3B   -25270 -35500   2900 H3I    10230  35500  47100 C3J    16370 -27450  39950
H1J     5800 -40300  31400 H3J    25270 -10230  47100 C3K   -43820 -16370  39950
H1K   -46100  -5800  31400 H3K   -35500 -25270  47100 H2I    32900  51500  42500
H2A   -32900  18600   7500 H2B   -18600 -51500   7500 H2J    18600 -32900  42500
H2K   -51500 -18600  42500 F1A    44160  79360   7400 F1B    20640  64800   7400
F2A    45820  68210  18370 F2B    31790  77610  18370
 2 320 3 4 5 2 9 0 8 4 5 6 7 1 1 1 1 1171515161617181819192021222223242425252627
272829293030313132343435373939404242434547505457 8 8 8 8 6 721282326324735503745
40544357
#HEGMIP  23941122       30  9  0  0  0  4  6 36 30  0 82132100000010000000000094
 17633 10761 15924    90  9077    90333020 4 2 4 0 2 0  0169 15C2/c      440
R=0.0340 
211 0121 0112 0211 6121 6112 0011 0121 0110 6011 6121 6110 6
C  68H  23CL 99N  68O  68RU140
RU1        0   2087  25000 N1      4300  16870  31720 C1      2090  28280  29070
C2      3450  38820  33800 C3      7260  37680  41370 C4      9850  26310  43880
C5      8340  16130  38980 N2      5670 -11870  31310 C6     12200 -15820  27750
C7     16460 -25240  31290 C8     14070 -30790  38570 C9      7430 -26960  42130
C10     3400 -17580  38390 N3      9740    580  18070 C11    14290  -9170  20060
C12    20330 -12450  15060 C13    21900  -5610   7970 C14    17500   4550   6170
C15    11560   7520  11300 CL1    17406  50680  63689 O1     11700  41450  62910
O2     16330  57130  71010 O3     24680  45120  63790 O4     16710  58530  56800
H1      1800  45900  31900 H2      8000  44200  44700 H3     12100  25000  48600
H4      9800   8600  40500 H5     20400 -26900  29200 H6     17000 -37000  41500
H7      5800 -30200  46900 H8     -1200 -15300  40300 H9     23300 -19000  16600
H10    25700  -7800   4500 H11    18400   9500   1700 H12     8200  14200  10200
N1B    -4300  16870  18280 N2B    -5670 -11870  18690 N3B    -9740    580  31930
C1B    -2090  28280  20930 C5B    -8340  16130  11020 C6B   -12200 -15820  22250
C10B   -3400 -17580  11610 C11B  -14290  -9170  29940 C15B  -11560   7520  38700
C2B    -3450  38820  16200 C4B    -9850  26310   6120 H4B    -9800   8600   9500
C7B   -16460 -25240  18710 C9B    -7430 -26960   7870 H8B     1200 -15300   970

C12B  -20330 -12450  34940 C14B  -17500   4550  43830 H12B   -8200  14200  39800
C3B    -7260  37680   8630 H1B    -1800  45900  18100 H3B   -12100  25000   1400
C8B   -14070 -30790  11430 H5B   -20400 -26900  20800 H7B    -5800 -30200   3100
C13B  -21900  -5610  42030 H9B   -23300 -19000  33400 H11B  -18400   9500  48300
H2B    -8000  44200   5300 H6B   -17000 -37000   8500 H10B  -25700  -7800  45500
 2 340 3 4 5 2 1 8 91011 8 1 91516171421 0202020 4 5 6 71011121316171819 1 1 137
3738383939404141424343444545464647494950525253555861 6 7121314151819424447555058
5361
#HEGMIP0123960130       30  9  0  0  0  4  6 36 30  0 82132100000020000000000095
 17625 10751 15918    90  9076    90333020 2 3 2 0 1 0  0169 15C2/c      440
R=0.0370 
211 0121 0112 0011 0121 0110 6211 6121 6112 0011 6121 6110 6
C  68H  23CL 99N  68O  68RU140
RU1    50000  52070  25000 N1     55670  38110  31300 C1     53420  32360  38370
C2     57500  23060  42180 C3     64140  19170  38590 C4     66530  24780  31280
C5     62190  34190  27730 N2     59730  50640  18050 C6     61540  57490  11290
C7     67490  54630   6160 C8     71890  44370   7930 C9     70320  37480  15140
C10    64310  40850  20040 N3     54280  66840  31720 C11    58350  66130  38970
C12    59840  76280  43920 C13    57280  87800  41360 C14    53450  88810  33740
C15    52090  78340  29070 CL1    82590  49300  36310 O1     83710  42830  28990
O2     75330  54840  36220 O3     88360  58500  37070 O4     83280  41520  43230
H1     48540  35030  40960 H2     55670  19160  47490 H3     67200  12360  41230
H4     71350  22070  28580 H5     58410  65010   9940 H6     68620  59960   1180
H7     76110  41890   4140 H8     73550  30180  16710 H9     60350  57840  40790
H10    62750  75340  49320 H11    58170  95310  44940 H12    51700  97120  31670
N1A    44330  38110  18700 N2A    40270  50640  31950 N3A    45720  66840  18280
C15A   47910  78340  20930 C1A    46580  32360  11630 C5A    37810  34190  22270
C6A    38460  57490  38710 C10A   35690  40850  29960 C11A   41650  66130  11030
C14A   46550  88810  16260 C2A    42500  23060   7820 H1A    51460  35030   9040
C4A    33470  24780  18720 C7A    32510  54630  43840 H5A    41590  65010  40060
C9A    29680  37480  34860 C12A   40160  76280   6080 H9A    39650  57840   9210
C13A   42720  87800   8640 H12A   48300  97120  18330 C3A    35860  19170  11410
H2A    44330  19160   2510 H4A    28650  22070  21420 C8A    28110  44370  42070
H6A    31380  59960  48820 H8A    26450  30180  33290 H10A   37250  75340    680
H11A   41830  95310   5060 H3A    32800  12360   8770 H7A    23890  41890  45860
 2 3 4 5 6 7 2 1 8 91011 7 1141516171421 0202020 3 4 5 6 910111215161718 1 1 119
3737383839404141424343444545464647474950505253555760 813121318193940424449575260
5355
#HIGZAY  23960716       62  9 20 56  0  4  7145  0  0177132200010020000000000096
 22201 13667 22087    90  9043    90333020 5 3 4 0 2 0  0152  5C2        440
R=0.0350 CIF entry ta1068    Cl(1) and O(9) are disordered with an occupancy of 
0.5  
211 0121 0112 0011 0121 0110 0211 6121 6112 0011 6121 6110 0
C  68H  23CL 99CO133N  68O  68RU140
RU1    16489  18600    198 RU2    16525  13811  50735 CO1    50009  16039  25011
CL1    82898  15650  24000 O1     50000  24000      0 O2         0  58470  50000
O3     25820  29600  23200 O4      6480  28880  24800 O5     73310   -670  26350
O6     68190  47540  25580 O7     80270  38170  24650 O8     94000   1780  25620
O9     16940  17290  26890 N1     10260  26010  -5200 N2     15740  31890   4690
N3     23770  23440  -4700 N4     23610  13360   5440 N5     15580   5510  -4370
N6     10180  11520   5470 N7     10350   6950  45210 N8     15570    840  55130
N9     23740   8580  45800 N10    23640  18700  55980 N11    15890  26930  46190
N12    10130  21270  55920 N13    50020  14800  11290 N14    40970   -400  25470
N15    39070  29630  24200 N16    50030  18110  38790 N17    58590  33530  24290
N18    60370   1830  25790 C1      8200  22860 -10660 C2      4660  28830 -14410
C3      3250  37990 -12720 C4      5440  41340  -7140 C5      8940  35170  -3530
C6     11550  38430   2330 C7     10250  46910   5210 C8     12990  48820  10710
C9     16910  42800  13140 C10    18450  34210   9980 C11    23650  28370  -9970
C12    28950  30190 -13300 C13    34420  27690 -10980 C14    34580  23260  -5500
C15    29190  20890  -2420 C16    29010  15970   3430 C17    34300  13840   6750
C18    33710   8860  12240 C19    28290   6200  14100 C20    23100   8640  10770
C21    18340   3200  -9670 C22    16860  -5290 -12900 C23    12810 -11620 -10460
C24    10030  -9630  -4960 C25    11450   -930  -1930 C26     8840   2250   3620
C27     5530  -4060   7160 C28     3200   -430  12860 C29     4520   8770  14590
C30     7870  14550  10770 C31     8240  10290  39820 C32     5020   4400  35820
C33     3610  -4990  37600 C34     5500  -8450  43100 C35     8950  -2360  46880
C36    11650  -5500  52590 C37    10090 -14380  55450 C38    12650 -16800  60970
C39    16860 -10160  63430 C40    18030  -1650  60550 C41    23530   4130  40410
C42    28300   1520  37200 C43    33930   4760  39270 C44    34390   9660  44710
C45    29320  11390  47980 C46    29340  16760  53730 C47    34430  19160  56980
C48    34090  23490  62490 C49    28350  25520  64900 C50    23410  23290  61360
C51    18560  29190  40880 C52    17280  37370  37760 C53    12940  43960  39680
C54    10400  41690  45180 C55    11830  33260  48240 C56     8830  30340  54000
C57     4980  36520  57300 C58     3070  33630  62770 C59     4470  24200  64750
C60     7970  18170  61190 C61    50040  15060  16400 C62    44420   5590  25440
C63    43330  24610  24450 C64    50000  17090  33570 C65    55310  26980  24650
C66    56670   7420  25460 H1      9190  16450 -11980 H2      3240  26390 -18180
H3       840  42070 -15230 H4      4550  47780  -5810 H5      7500  51450   3480
H6     12000  54670  12800 H7     18690  44200  16960 H8     21450  29980  11600
H9     19900  30690 -11500 H10    28680  33190 -17180 H11    38020  29000 -13130
H12    38360  21730  -3680 H13    38140  15740   5300 H14    37170   7380  14620
H15    27910   2590  17750 H16    19240   6970  12270 H17    21340   7450 -11210
H18    18650  -6610 -16700 H19    11870 -17500 -12550 H20     7210 -14100  -3300
H21     4800 -10610   5910 H22      760  -4480  15330 H23     3180  11220  18370
H24     8600  21140  11950 H25     9000  16900  38730 H26     3820   6780  31950
H27     1300  -9070  34980 H28     4500 -14910  44340 H29     7270 -18670  53580
H30    11630 -22690  63010 H31    18870 -11670  67120 H32    20720   2830  62440
H33    19660   2720  38750 H34    27900  -2360  33660 H35    37430   3570  36930
H36    38200  11820  46160 H37    38280  17740  55330 H38    37650  25140  64690
H39    27910  28310  68810 H40    19560  25130  62820 H41    21470  24790  39290
H42    19410  38700  34130 H43    11810  49580  37400 H44     7570  46090  46900
H45     3750  42640  55680 H46      800  37930  65250 H47     3020  21920  68530
H48     8850  11720  62520
 14 20 92  0  0  0  0  0  0  0  0  0  0 32  1  1  1  1  1 62  2  2  2  2  2 92
 93 94 95 96 97 33 34 35 36 14 15 37 38 39 15 16 42 43 44 16 17 47 48 49 17 18
 52 53 54 18 19 57 58 59 19 63 64 65 66 20 21 67 68 69 21 22 72 73 74 22 23 77
 78 79 23 24 82 83 84 24 25 87 88 89 25  0  3  3  3  3  3 32 33 34 35 38 39 40
 41 42 43 44 45 48 49 50 51 52 53 54 55 58 59 60 61 62 63 64 65 68 69 70 71 72
 73 74 75 78 79 80 81 82 83 84 85 88 89 90 91 36 37 40 41 45 46 46 47 50 51 55
 56 56 57 60 61 66 67 70 71 75 76 76 77 80 81 85 86 86 87 90 91
#YUMJOF  23960130       62  9  0156  0  4  6142  0  0174132200010020000000000095
 22977 14269 21898    90 11483    90333020 6 3 6 0 2 0  0160  5C2        840
R=0.0520 The perchlorate anions are disordered; occupancy factors are 0.60 and 0
 .40 for AA', 0.59 and 0.41 for BB', 0.50 and 0.50 for CC' and 0.60 and 0.40 for 
DD'  
211 0121 0112 0011 0121 0110 0211 6121 6112 0011 6121 6110 0
C  68H  23CL 99N  68O  68RU140
RU1    35460  52540  57260 N1     31380  60630  62280 C1     24910  59850  59980
C2     21590  64960  62970 C3     24870  70800  68270 C4     31390  71520  70530
C5     34530  66390  67470 N2     25820  50720  51350 C6     21800  54240  53880
C7     15140  53100  50400 C8     12650  48410  44400 C9     16770  44890  41900
C10    23310  46130  45460 N3     35280  40160  61970 C11    36850  32490  59300
C12    36630  23510  61780 C13    34820  22400  66950 C14    33250  30190  69600
C15    33510  38960  67030 N4     38410  43510  51950 C16    38860  34400  53920
C17    40670  27440  50540 C18    42000  29790  45200 C19    41540  39000  43270
C20    39740  45700  46710 N5     44940  55830  63090 C21    47170  63510  61080
C22    53710  65760  64060 C23    57920  60200  69050 C24    55610  52470  71030
C25    49130  50440  67980 N6     36480  64680  52600 C26    42380  68710  55480
C27    43740  76860  52750 C28    39100  80820  47110 C29    33180  76680  44250
C30    31990  68640  47080 RU2    15900  48600  98940 N7     11580  41150 103990
C31    10050  32170 101840 C32     7970  25870 105410 C33     7460  28730 111130
C34     9020  37810 113250 C35    11050  43860 109610 N8     13450  36560  93350
C36    10690  29830  95640 C37     8650  21360  92150 C38     9430  19800  86380
C39    12230  26650  84130 C40    14190  34940  87680 N9     24940  43610 104820
C41    29560  45970 102760 C42    35930  43140 106450 C43    37540  37950 112190
C44    32830  35610 114200 C45    26590  38520 110450 N10    21110  54160  94000
C46    27340  51400  96520 C47    31250  53950  93310 C48    28800  59260  87580
C49    22500  61990  85090 C50    18770  59360  88380 N11    17080  61040 104420
C51    12230  67350 101770 C52    12340  75740 105140 C53    17380  77640 111170
C54    22240  71220 113790 C55    21980  63010 110340 N12     7510  55930  93130
C56     7030  64660  95340 C57     1760  70400  91660 C58     2960  67210  85780
C59     2420  58380  83600 C60     2840  52900  87350 CL1    24170  50820  27840
O1     18050  54470  24090 O2     27430  56540  33430 O3     27570  50510  23830
O4     23650  41770  30000 CL2    45070  49640  85980 O5     48580  52500  82410
O6     45830  56200  91000 O7     47290  40900  88920 O8     38580  48960  81570
CL3    17620  40630  71470 O9     15190  31510  70280 O10    18190  44000  65740
O11    23650  40620  76910 O12    13460  46410  72930 CL4     5150  70660  70040
O13     1410  64360  65040 O14     2490  79630  68440 O15    11380  70770  70440
O16     5310  67880  76230 O33     4140  53790  56940 O34      270  45030  71200
H1     16860  64350  61270 H2     22560  74450  70450 H3     33860  75710  74390
H4     39280  66980  69190 H5     12220  55680  52280 H6      7930  47520  41890
H7     15050  41430  37560 H8     26240  43520  43570 H9     37780  17930  59810
H10    34650  16060  68770 H11    31940  29550  73370 H12    32370  44580  69020
H13    40990  20790  52010 H14    43300  24890  42770 H15    42500  40840  39410
H16    39430  52380  45240 H17    55300  71410  62560 H18    62580  61750  71210
H19    58600  48350  74650 H20    47530  44780  69480 H21    48050  79780  54880
H22    40010  86610  45120 H23    29740  79450  40150 H24    27640  65710  44930
H25     6870  19310 103810 H26     5980  24310 113700 H27     8660  40020 117380
H28    12150  50450 111220 H29     6620  16470  93850 H30     7990  13810  83850
H31    12840  25660  79930 H32    16230  39860  85970 H33    39280  44890 104910
H34    42060  35890 114840 H35    33920  31840 118360 H36    23220  36760 112000
H37    35800  51900  95170 H38    31530  61110  85250 H39    20630  65860  80930
H40    14190  61420  86500 H41     8780  80320 103160 H42    17510  83590 113620
H43    25930  72480 118180 H44    25560  58390 112330 H45     1450  76780  93320
H48     3160  46480  85680                                                      
  2  3  4  5  6  7  2  1  3  9 10 11  8  1 14 15 16 17 14  1 15 21 22 23 20  1
 26 27 28 29 26  1 27 33 34 35 32 39 40 41 42 43 44 39 38 40 46 47 48 45 38 51
 52 53 54 51 38 52 58 59 60 57 38 63 64 65 66 63 38 64 70 71 72 69 76  0 75 75
 75 81  0 80 80 80 86  0 85 85 85 91  0 90 90 90  0  0  4  5  6  7 10 11 12 13
 16 17 18 19 22 23 24 25 28 29 30 31 34 35 36 37 41 42 43 44 47 48 49 50 53 54
 55 56 59 60 61 62 65 66 67 68 71 74  8  9 12 13 18 19 20 21 24 25 30 31 32 33
 36 37 45 46 49 50 55 56 57 58 61 62 67 68 69 70 73 74
#ZEZMAS  23960614       39  9 56  0  0  2  6 93  0  0115132100000030000000100095
 12365 13861 26678    90 10326    90333020 0 6 9 0 2 0  0155 14P21/c     440
R=0.0450 Author has supplied correct value for cell parameter a  
211 0121 0112 0011 0121 6110 6
C  68H  23CU152N  68O  68RU140
RU1    54179   4053  67087 N1     66300  10630  64250 N2     47720  17610  65500
N3     61800  -9250  67920 N4     48130  -1930  59970 N5     41790   -910  70260
N6     59590   8530  74520 C1     75730   6390  63560 C2     83730  11230  61690
C3     82160  20850  60640 C4     72630  25460  61320 C5     64730  20090  63050
C6     54100  23980  63640 C7     50610  33440  62330 C8     40210  36400  62960
C9     33850  30030  64940 C10    37760  20770  66210 C11    69020 -12460  72180
C12    74690 -21010  72410 C13    72990 -26520  68090 C14    65420 -23610  63690
C15    60100 -14900  63830 C16    51870 -11020  59240 C17    48130 -16070  54640
C18    40670 -11760  50720 C19    36880  -2490  51380 C20    40710   2060  55990
C21    32730  -5980  67720 C22    24430  -8910  70110 C23    25480  -6640  75360
C24    34580  -1550  77850 C25    42600   1360  75250 C26    52470   6950  77690
C27    55000  10070  82640 C28    64700  14850  84570 C29    72160  16160  81540
C30    69150  13150  76510 CU1    10213  39335  56916 N7     16640  47900  52910
N8      4970  50790  59450 O1     30800  48290  48560 O2     28660  28230  48290
O3     17340  29270  53740 O4      4900  33040  62470 O5     -3070  36970  68890
O6     -3880  56030  65800 C31    24040  44070  50680 C32    23330  32960  50930
C33      230  49880  63460 C34      620  39180  65070 C35    14240  57880  53600
C36    17850  65630  51120 C37    14590  74850  52280 C38     7680  76350  55580
C39     4410  68640  58120 C40     7550  59330  57180 O7     93970  23870  76280
O8     99940   4340  73320 O9     27210    810  88130 O10    17710  12190  43240
O11     4050  11590  33360 O12    12310  14820  67260 O13    50840   9410  95480
O14    14110  10290  56530 O15     7400   -700  48490 H1     76720   -410  64330
H2     90500   8150  61190 H3     87680  24370  59300 H4     71430  32340  60540
H5     55360  38000  60920 H6     37510  42780  61900 H7     26760  32040  65640
H8     33160  16160  67650 H9     70260  -8410  75340 H10    79680 -23040  75580
H11    76860 -32600  67950 H12    64070 -27360  60510 H13    50740 -22860  54290
H14    38210 -14920  47440 H15    31510    460  48670 H16    38120   8560  56420
H17    32110  -7330  64020 H18    17950 -12980  68170 H19    20010  -8380  77200
H20    35580     70  81490 H21    49800   8600  84810 H22    66220  17420  88040
H23    79430  19350  82790 H24    74260  14180  74230 H25    22430  64670  48570
H26    17390  80360  50680 H27     5360  82930  56300 H28     -300  69540  60600
 2 8 1 1 1 1 1 9101112 2 3131415 3 4181920 4 5232425 5 6282930 6 7333435 7394738
47483838504948434044395152535440 0 0 0 0 0 0 0 0 0 8 910111415161718192021242526
2728293031343536375253545512131617212222232627313232333637495051565556

Dr Jie Yuan wrote:

If you have access to CSD (Cambridge Structural Database), it will be
easy.  A quick search of the core [Ru-(N-C)6] will generate half a dozen
structures with Ru-tris(bipy) cation.  The differences are on the counter
ions.  CSD is free for academic users.

Here is the bibliography info for some of them that I have seen.
Coordinate data are available in CSD format.  Email me if you like them.

Cheers!

Jie
-- Jie Yuan, PhD - U. of Cincinnati - Dept. of Pharmacology & C.B. --
== POBox 670575, Cin., OH 45267-0575 = 513-558-2352 = x-1169 (fax) ==
== www.uc.edu/~yuanj = [email-masked] = using Pine (Irix5.3)      ==
== PGP key: finger -l [email-masked]                      ==

COMM +----------------------------------------------------------------------+
COMM | These are comments in the QUEST initialisation file. This file can   |
COMM | contain QUEST commands, such as terminal type, that are always read. |
COMM | For more information enter "HELP INITIALISATION FILES" within QUEST. |
COMM +----------------------------------------------------------------------+
COMM | For more information on...                                           |
COMM |    the Brookhaven Protein Data Bank,    type "HELP BROOKHAVEN"       |
COMM |    the QUEST/RASMOL link,               type "HELP RASMOL"           |
COMM |    the database of CSDS citations,      type "HELP DBUSE"            |
COMM |    starting the graphical interface,    type "HELP GRAPHICS"         |
COMM |    the distributed release notes,       type "HELP RELEASE NOTES"    |
COMM |    the PreQuest data input program,     type "HELP PREQUEST"         |
COMM |    the CIF/MIF output file,             type "HELP SAVE"             |
COMM +----------------------------------------------------------------------+
COMM | Visit the CCDC web site at:             http://www.ccdc.cam.ac.uk/   |
COMM +----------------------------------------------------------------------+
COMM  Set better PRINT style:
      PRINT 10
COMM +----------------------------------------------------------------------+
T1 *CONN
NFRAG   1
AT1 Ru 6                                           :XY   483   455
AT2 N 2                                            :XY   425   675
AT3 N 2                                            :XY   668   616
AT4 N 2                                            :XY   698   376
AT5 N 2                                            :XY   473   283
AT6 N 2                                            :XY   329   390
AT7 N 2                                            :XY   263   586
AT8 C 1                                            :XY   379   789
AT9 C 1                                            :XY   728   716
AT10 C 1                                           :XY   820   360
NFRAG   1
AT1 Ru 6                                           :XY   483   455
AT2 N 2                                            :XY   425   675
AT3 N 2                                            :XY   668   616
AT4 N 2                                            :XY   698   376
AT5 N 2                                            :XY   473   283
AT6 N 2                                            :XY   329   390
AT7 N 2                                            :XY   263   586
AT8 C 1                                            :XY   379   789
AT9 C 1                                            :XY   728   716
AT10 C 1                                           :XY   820   360
AT11 C 1                                           :XY   483   211
AT12 C 1                                           :XY   256   320
AT13 C 1                                           :XY   180   577
AT11 C 1                                           :XY   483   211
AT12 C 1                                           :XY   256   320
AT13 C 1                                           :XY   180   577
BO 1 2 1
BO 1 2 1
BO 7 13 99
BO 1 7 99
BO 1 6 99
BO 6 12 99
BO 5 11 99
BO 1 5 99
BO 1 4 99
BO 7 13 99
BO 1 7 99
BO 1 6 99
BO 6 12 99
BO 5 11 99
BO 1 5 99
BO 1 4 99
BO 4 10 99
BO 4 10 99
BO 1 3 99
BO 1 3 99
BO 3 9 99
BO 3 9 99
BO 2 8 99
BO 2 8 99
END
SAVE 0 FDAT
QUES  T1
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF
tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate)
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
END
D.P.Rillema,D.S.Jones,H.A.Levy
SAVE 0 FDAT
J.Chem.Soc.,Chem.Comm., , 849,1979
QUES  T1
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF
tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate)
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
D.P.Rillema,D.S.Jones,H.A.Levy
J.Chem.Soc.,Chem.Comm., , 849,1979
---------+---------+---------+---------+---------+---------+---------+---------+
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF01
tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate)
at 105 deg.K
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
M.Biner,H.-B.Burgi,A.Ludi,C.Rohr
J.Am.Chem.Soc., 114, 5197,1992
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF10
tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate)
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy
BPYRUF01
tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate)
at 105 deg.K
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
M.Biner,H.-B.Burgi,A.Ludi,C.Rohr
J.Am.Chem.Soc., 114, 5197,1992
---------+---------+---------+---------+---------+---------+---------+---------+
BPYRUF10
tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate)
Inorg.Chem., 31, 2935,1992
---------+---------+---------+---------+---------+---------+---------+---------+
HEGMIP
tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
J.M.Harrowfield,A.N.Sobolev
Aust.J.Chem., 47, 763,1994
---------+---------+---------+---------+---------+---------+---------+---------+
C30 H24 N6 Ru1 2+,2(F6 P1 1-)
D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy
Inorg.Chem., 31, 2935,1992
---------+---------+---------+---------+---------+---------+---------+---------+
HEGMIP
tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
J.M.Harrowfield,A.N.Sobolev
HEGMIP01
Aust.J.Chem., 47, 763,1994
tris(2,2'-Bipyridyl)-ruthenium diperchlorate
---------+---------+---------+---------+---------+---------+---------+---------+
racemic form.
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
E.Krausz,H.Riesen,A.D.Rae
HEGMIP01
Aust.J.Chem., 48, 929,1995
tris(2,2'-Bipyridyl)-ruthenium diperchlorate
---------+---------+---------+---------+---------+---------+---------+---------+
racemic form.
HIGZAY
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-)
bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr
E.Krausz,H.Riesen,A.D.Rae
Aust.J.Chem., 48, 929,1995
---------+---------+---------+---------+---------+---------+---------+---------+
HIGZAY
bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr
      ate
2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1)
H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi
Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996
      ate
---------+---------+---------+---------+---------+---------+---------+---------+
2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1)
KUFDOE
H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi
tris(2,2'-Bipyridyl)-ruthenium tris(hexafluorophosphate)
Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996
at 105 deg.K
---------+---------+---------+---------+---------+---------+---------+---------+
C30 H24 N6 Ru1 3+,3(F6 P1 1-)
KUFDOE
M.Biner,H.-B.Burgi,A.Ludi,C.Rohr
tris(2,2'-Bipyridyl)-ruthenium tris(hexafluorophosphate)
J.Am.Chem.Soc., 114, 5197,1992
---------+---------+---------+---------+---------+---------+---------+---------+
at 105 deg.K
VUKTOK
bis(2,2'-Bipyrimidine)-ruthenium(ii) bis(hexafluorophosphate) acetonitrile solva
      te
at 143 deg.K
C24 H18 N12 Ru1 2+,2(F6 P1 1-),C2 H3 N1
D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy
Inorg.Chem., 31, 2935,1992
---------+---------+---------+---------+---------+---------+---------+---------+
YUMJOF
tris(2,2'-Bipyridyl)-ruthenium diperchlorate monohydrate
resolved form
C30 H24 N6 Ru1 2+,2(Cl1 O4 1-),H2 O1
E.Krausz,H.Riesen,A.D.Rae
Aust.J.Chem., 48, 929,1995

Dr Jerry Perlstein wrote:

Geoffrey-I have attached a list of the x-ray structures for
[Ru(bipy)3]2+ taken from the Cambridge Structural Database. You can look
up the coordnates in the original references.