From akimototso@gt.chugai-pharm.co.jp Thu Feb 19 03:12:52 1998 Received: from ns.chugai-pharm.co.jp for akimototso@gt.chugai-pharm.co.jp by www.ccl.net (8.8.3/950822.1) id DAA13396; Thu, 19 Feb 1998 03:09:20 -0500 (EST) Received: by ns.chugai-pharm.co.jp; (5.65v3.2/1.3/10May95) id AA13082; Thu, 19 Feb 1998 17:10:22 +0900 Received: from unix0216.gt.chugai-pharm.co.jp by toyow019.chugai-pharm.co.jp (5.65v4.0/1.1.8.2/24Jun96-0306PM) id AA05317; Thu, 19 Feb 1998 17:13:11 +0900 Received: from mac1030.gt.chugai-pharm.co.jp by gtsrv03.gt.chugai-pharm.co.jp; (5.65v3.2/1.1.8.2/21Jun96-0309PM) id AA08067; Thu, 19 Feb 1998 17:13:15 +0900 Message-Id: <9802190813.AA08067@gtsrv03.gt.chugai-pharm.co.jp> Date: Fri, 20 Feb 1998 17:30:18 +0900 To: chemistry@www.ccl.net From: akimototso@gt.chugai-pharm.co.jp (Toshio Akimoto) X-Sender: akimototso@gtsrv03.gt.chugai-pharm.co.jp Subject: The evaluation of 2 cross vectors sets Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) I might find better way of above mentioned problem. To use coordinates set instead of vectors could give me the quatitative answer. In addition to get the correlation quantity, it will give me the tilt angle of the contact plane of the two molecules. Name: Toshio Akimoto E-mail Adress: akimototso@gtsrv03.gt.chugai-pharm.co.jp From zhangxd@xx1.icas.ac.cn Thu Feb 19 04:13:03 1998 Received: from xx1.icas.ac.cn for zhangxd@xx1.icas.ac.cn by www.ccl.net (8.8.3/950822.1) id DAA13528; Thu, 19 Feb 1998 03:33:11 -0500 (EST) Received: (from zhangxd@localhost) by xx1.icas.ac.cn (8.6.12/8.6.9) id OAA02311; Thu, 19 Feb 1998 14:24:34 +0800 Date: Thu, 19 Feb 1998 14:24:33 +0800 (CST) From: zhang To: chemistry@www.ccl.net Subject: help Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear person in duty I come from China. I have connected with CCL for a long time, but since Feb. 9, I have not received any informations from her. I want to know what happen. Please help me to connect with her! My E-mail address: zhangxd@xx1.icas.ac.cn Stay tune! Thanks! Sincerly yours zhang xiao-dong From zhangxd@xx1.icas.ac.cn Thu Feb 19 05:04:50 1998 Received: from xx1.icas.ac.cn for zhangxd@xx1.icas.ac.cn by www.ccl.net (8.8.3/950822.1) id DAA13533; Thu, 19 Feb 1998 03:33:20 -0500 (EST) Received: (from zhangxd@localhost) by xx1.icas.ac.cn (8.6.12/8.6.9) id OAA02325; Thu, 19 Feb 1998 14:29:41 +0800 Date: Thu, 19 Feb 1998 14:29:40 +0800 (CST) From: zhang To: chemistry@www.ccl.net Subject: help In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear person in duty I am from China. I have connected with CCl for a long time, but I have not received any information from her since Feb.9, so I want to know what happened. Please help me to connect with her. Thanks in advances! My E-mail: zhangxd@xx1.icas.ac.cn Stay tune! Sincerly yours zhang xiaodong From LIUSHI@MEENA.CC.UREGINA.CA Thu Feb 19 05:09:23 1998 Received: from veena.cc.uregina.ca for LIUSHI@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id EAA13600; Thu, 19 Feb 1998 04:01:19 -0500 (EST) From: Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-9 #27364) id <01ITMNWJVZREBEZDDN@meena.cc.uregina.ca> for chemistry@www.ccl.net; Mon, 16 Feb 1998 01:20:44 CST Date: Mon, 16 Feb 1998 01:20:44 -0600 (CST) Subject: multiplicity of FeCl3 and FeCl3/MnO4- complex To: chemistry@www.ccl.net Message-id: <01ITMNWJVZRGBEZDDN@meena.cc.uregina.ca> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Hi, CCLers, I am a newbie in computational chemistry. Ask a simple question: In Gaussian94w input file what is the multiplicity for FeCl3 or FeCl3/MnO4- complex? The electronic structure of Fe is 3d6 4s2 and FeCl3 has magnetism. For FeCl3/Mno4- complex I assume an oxygen atom >from MnO4- interacts with Fe. I need to optimize both structures, especially the complex to get their LUMO energies and other information. (LUMO energies are the most important). I'll appreciate any reply. Thank you for your time and your help. Have a good day! Wayne From portmann@cscs.ch Thu Feb 19 05:12:53 1998 Received: from orange.cscs.ch for portmann@cscs.ch by www.ccl.net (8.8.3/950822.1) id DAA13546; Thu, 19 Feb 1998 03:39:42 -0500 (EST) Received: from chysis (chysis [148.187.140.16]) by orange.cscs.ch (8.8.7/8.8.7) with SMTP id IAA14583 for ; Thu, 19 Feb 1998 08:26:22 +0100 (CET) From: Stefan Portmann Received: by chysis (950413.SGI.8.6.12) id HAA15585; Thu, 19 Feb 1998 07:26:21 GMT Date: Thu, 19 Feb 1998 07:26:21 GMT Message-Id: <9802190826.ZM15583@chysis> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: molpro96.4 on an SPP2000 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi I tried to compile molpro96.4 on an HP/EXEMPLAR SPP-2000. The testjobs c2h4_d2 and o2_vtz failed the test. Both fail in the PROGRAM * RHF-SCF in iteration 4 where ENERGY and 2-EL.EN. are different to the reference file. In both cases the SCF does not converge. Did anybody compile molpro successfully on a SPP-2000 (HP-UX pollux B.10.01 U 9000/889)? Any hints are welcome! Stefan -- Dr. Stefan Portmann CSCS/SCSC Centro Svizzero di Calcolo Scientifico Chemistry Software Support Via Cantonale CH-6928 Manno, Switzerland Phone (Manno): +41 (91) 610 82 65 Phone (Zurich): +41 (1) 632 57 82 Fax (Manno): +41 (91) 610 82 82 Fax (Zurich): +41 (1) 632 11 04 e-mail: portmann@cscs.ch From desingh@syr.edu Thu Feb 19 10:12:55 1998 Received: from mailbox.syr.edu for desingh@syr.edu by www.ccl.net (8.8.3/950822.1) id JAA15558; Thu, 19 Feb 1998 09:59:30 -0500 (EST) Received: from fermi.syr.edu (fermi.cat.syr.edu [128.230.59.16]) by mailbox.syr.edu (8.8.8/8.8.8) with SMTP id JAA08768 for ; Thu, 19 Feb 1998 09:59:16 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <34EC4834.167E@syr.edu> Date: Thu, 19 Feb 1998 09:56:52 -0500 From: Deepak Singh X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 To: computational chem list Subject: BABEL Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi everyone, I have a problem with babel. Everytime I try to add hydrogens to a pdb file, the resultant file is not viewable with RasMol, which gives a message which says "too many new atom types". Any idea why? Is there any other program to add hydrogens to a pdb file? Thank you -- Deepak. ---------------------------------------------------------------------- Deepak Singh Graduate Student Department of Chemistry & W. M. Keck Center for Molecular Electronics Syracuse University Syracuse, NY 13244 Voice: (315) 443 5928, 443 1739 email:desingh@syr.edu Fax : (315) 443 4070 URL:http://web.syr.edu/~desingh ......the time is gone the song is over, thought I'd something more to say. Roger Waters in "time" ----------------------------------------------------------------------- From szilagyi@indy.mars.vein.hu Tue Feb 17 12:12:39 1998 Received: from indy.mars.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.8.3/950822.1) id LAA03277; Tue, 17 Feb 1998 11:27:19 -0500 (EST) Received: from szilagyi.mars.vein.hu by indy.mars.vein.hu via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id RAA11750; Tue, 17 Feb 1998 17:27:21 -0800 Message-ID: <34E9B9DC.1CD8@mm2.vein.hu> Date: Tue, 17 Feb 1998 17:25:00 +0100 From: "Robert K. Szilagyi" Reply-To: szilagyi@almos.vein.hu Organization: University of Veszprem To: Karl Irikura CC: chemistry@www.ccl.net Subject: Re: CCL:recommendations for MM software? References: <3.0.5.32.19980217072719.00a313a0@mailserver3.nist.gov> Dear Karl, we recomend to use the Desktop Molecular Modeller (DTMM ver. 2.0) by Oxford University Press. We are using this programme with its crystallogtaphic extension at different level of undergraduate education on chemist, chemical engineering, environmental engineering, material engineering, chemical teacher training courses. It is simple, easy to use and very nice molecular graphical demonstrations (cliparts or animations) can be prepared. The accuracy of the structures are between MM1 and MM2 level. The relative energy is a bit worse due to the very simple potential energy functions. It is cheap and does not required much computer power to run. If you wish to invest more and you need more accurate methods, contacting the MSI Inc. is strongly recomended about the product line Cerius2 - excellent tool for molecular simulations by force field calculations. You should contact the WAVEFUNCTION Inc. as well about the code Spartan, if you are interested in quantum chemical calculations. Let me know if you need more information! Best wishes, -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi Mueller Laboratory ph.d. student Dept. Organic Chemistry University of Veszprem szilagyi@mm2.vein.hu Veszprem, H-8201 POB. 158; Egyetem u. 10. Phone: +36 88 422022 extn. 395 HUNGARY Mobile: +36 20 745915 Fax: +36 88 427492 http://mm1.vein.hu/ ====================================================================== ********** All opinions are my own, NOT my employer's ! ********** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From lanig@organik.uni-erlangen.de Tue Feb 17 12:12:45 1998 Received: from faui45.informatik.uni-erlangen.de for lanig@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id LAA03199; Tue, 17 Feb 1998 11:21:28 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by faui45.informatik.uni-erlangen.de (8.8.8/8.1.16-FAU) with ESMTP id RAA06486 for ; Tue, 17 Feb 1998 17:21:21 +0100 (MET) Received: from indigo11 (indigo11.organik.uni-erlangen.de [131.188.128.69]) by derioc1.organik.uni-erlangen.de (8.8.7/8.1.30-FAU) with SMTP id RAA17826; Tue, 17 Feb 1998 17:21:17 +0100 (GMT-1:00) Sender: lanig@organik.uni-erlangen.de Message-ID: <34E9B8FC.167E@organik.uni-erlangen.de> Date: Tue, 17 Feb 1998 17:21:16 +0100 From: Harald Lanig Organization: Computer-Chemie-Centrum Uni Erlangen/Nbg. To: CHEMISTRY@www.ccl.net CC: murashov@is2.dal.ca, agrawal@ra.anl.gov Subject: Summary: Question about Zeolite coordinates [--- sorry for intrusion -- heavily compacted by jkl@ccl.net ---] Dear Reader, here is a summary of the answers concerning my question about zeolite coordinates. Thanks a lot to everyone, especially to Brian Teppen! Best wishes -Harry -- --------------------------------------------------------------------- Dr. Harald Lanig Computer Chemie Centrum der Universitaet Erlangen/Nuernberg Institut fuer Organische Chemie I Naegelsbachstr. 25 D-91052 Erlangen, Germany Phone +49(0)9131-85 6581 Fax -85 6565 mailto:lanig@organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/lanig --------------------------------------------------------------------- =================================================== > From - Fri Jan 30 09:21:40 1998 Date: Thu, 29 Jan 1998 20:18:35 +0100 (NFT) From: "Dr. Bruno Manunza" To: Harald Lanig Cc: CHEMISTRY@www.ccl.net On Thu, 29 Jan 1998, Harald Lanig wrote: > Dear readers, > > within a project calculating the adsorption energy of small organic > ........ Dear Harald, you may check the 'zeolite web' at http://trigger.ch.umist.ac.uk:8081/zeolites/web/intro.htm it has a database of structures which may be helpful to you. Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it =================================================== > From - Fri Jan 30 09:21:40 1998 Message-Id: <3.0.1.32.19980130084955.007aab50@fluo.univ-lemans.fr> Date: Fri, 30 Jan 1998 08:49:55 +0100 To: lanig@organik.uni-erlangen.de From: Armel Le Bail Subject: Re: CCL:Zeolite coordinates Cc: CHEMISTRY@www.ccl.net There is a demo version of the ICSD (Inorganic Crystal Structure Database) with full access to 4% of the data. There are 33 zeolites inside (courtesy of A. Hewat, ILL-Grenoble and ICSD) Go to the form : http://193.49.43.4/dif/icsd/icsdm.htm type anything as "username", type "zeolite" as "mineral name", remove the "for expert only" and click on "go". The more general entry is : http://193.49.43.4/dif/icsd/ Best wishes Armel Le Bail - Universite du Maine - Laboratoire des Fluorures CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France Web : http://fluo.univ-lemans.fr:8001/ =================================================== > From - Thu Jan 29 17:33:09 1998 Message-ID: From: "Stavrev, Krassimir" To: "'Harald Lanig'" Subject: RE: Zeolite coordinates Date: Thu, 29 Jan 1998 11:27:58 -0500 Harald: Have a look at the Oxford database, http://www.chem.ox.ac.uk/mom/default.html I think I saw a zeolite structure (ZSM-5) on the list. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 =================================================== > From - Thu Jan 29 17:39:39 1998 Date: Thu, 29 Jan 1998 10:27:17 -0500 From: Brian Teppen To: lanig@organik.uni-erlangen.de Subject: CCL:Zeolite coordinates -Reply Hello, Harald Lanig: I do not know of any public databases, but I have MSI's molecular modeling software and I would be willing to supply you with a few lists of Cartesian coordinates. Please send me the zeolites and sizes that you want, and I will make some files that I can send to you. Best wishes, Brian J. Teppen teppen@srel.edu Advanced Analytical Center for Environmental Sciences Savannah River Ecology Laboratory University of Georgia Drawer E Aiken, SC 29802 phone:803-725-8157 fax:803-725-3309 =================================================== > From - Thu Jan 29 17:11:01 1998 From: "Andreas Parusel" Date: Thu, 29 Jan 1998 17:01:26 +0100 To: Harald Lanig Subject: Re: CCL:Zeolite coordinates hi harry.... auf meine mail antwortest ja gar nimmer .... aber vielleicht kann ich dir weiterhelfen mit dne zeolithen. der prof. schwarz an der tu hier in wien macht viel mit zeolithen und klaus rechnet dazu. mail ihn mal an, er kann dir sicher weiterhelfen. er is recht nett .. aber ein wenmig arg auf die arbeit konzentirert klee@fbch.tuwien.ac.at http://info.tuwien.ac.at/physchem/staff/kleestorfer/ baba andreas -- ======================================================================= _/_/ _/_/ andreas@majestix.msp.univie.ac.at = _/ _/_/ _/ andreas@phys-chemie.uni-wuerzburg.de = _/ _/_/ _/ parusel@aries.scs.uiuc.edu = _/_/ _/_/ http://majestix.msp.univie.ac.at/~andreas = = Andreas Parusel = Department of Theoretical Chemistry and Radiation Chemistry = Althanstr. 14 A-1090 Vienna = Tel +43 1 31336 1572 Fax +43 1 31336 790 = ======================================================================= =================================================== > From - Thu Jan 29 17:11:01 1998 From: mas@impact1.qc.ag-berlin.mpg.de (Marek Sierka) Date: Thu, 29 Jan 1998 16:51:10 +0000 To: Harald Lanig Subject: Re: CCL:Zeolite coordinates Dear Harald, Have a look at home page of International Zeolite Association: http://www.iza-sc.ethz.ch/IZA-SC/index.html. Regards, Marek Sierka -- Marek Sierka address: Zi. 306, Jaegerstr. 10-11, 10117 Berlin, Germany e-mail: * official mas@qc.ag-berlin.mpg.de * private nkjms@hotmail.com =================================================== > From - Thu Jan 29 18:41:35 1998 Message-Id: <1.5.4.32.19980129170951.006e7c44@pop.surrey.ac.uk> Date: Thu, 29 Jan 1998 17:09:51 +0000 To: Harald Lanig From: Brendan Howlin Subject: Re: CCL:Zeolite coordinates Dear Harald, Try the Inorganic Crystal Structure Database (ICDS) which is at Daresbury laboratory in the UK but may be available elsewhere. Regards Brendan ***************************************** * Dr. Brendan James Howlin * * Senior Lecturer * * Department of Chemistry * * School of Physical Sciences * * University of Surrey * * Guildford * * Surrey * * GU2 5XH * * UK * * Tel: 01483-300800 x 2592 * * Fax: 01483-259514 * ***************************************** =================================================== > From - Thu Jan 29 18:41:35 1998 Date: Thu, 29 Jan 1998 11:18:06 -0600 Message-Id: <199801291718.LAA00801@tintin> To: lanig@organik.uni-erlangen.de Subject: Re: CCL:Zeolite coordinates =================================================== > From - Fri Jan 30 09:49:38 1998 Date: Fri, 30 Jan 1998 09:43:11 +0100 From: Gabriele Valerio Organization: Politecnico di Milano To: Harald Lanig Subject: Re: CCL:Zeolite coordinates Dear Harald, check this site as a Zeolites database: http://kristall.erdw.ethz.ch/IZA-SC/ and this other one for a good software to generate one or more unit cell >from the crystallographic data (space group and asymmetric unit coordinates), in cartesian or other formats: http://www.ch.unito.it/ch/DipIFM/Software/MOLDRAW/moldraw.html Regards, Gabriele -- Gabriele VALERIO gabriele@indigo.chem.polimi.it =================================================== > From - Fri Jan 30 16:27:46 1998 Message-Id: In-Reply-To: <34D089E7.167E@organik.uni-erlangen.de> Date: Fri, 30 Jan 1998 09:19:26 -0600 To: Harald Lanig From: Ernest Chamot Subject: Re: CCL:Zeolite coordinates Dear Harald, You asked for: >. . . I need cartesian coordinates of a few zeolites >in various dimensions (to check the size dependence of the model). Bruno pointed you at a useful web site: > you may check the 'zeolite web' at >http://trigger.ch.umist.ac.uk:8081/zeolites/web/intro.htm >it has a database of structures which may be helpful to you. but I don't believe there are actual atomic coordinates there. I have a library of zeolite structures I have built from literature XRD data (based primarily on high or all silicon aluminosilicates) for 19 zeolite classifications in the CAChe molecule format, and could send you some zeolite structures in this form. If you don't have access to the CAChe software and only want a few zeolites, I could just build some different size crystals for you and send you the cartesian coordinates. You could work with the numbers, or use RasMol or XMol to examine them (although they may not visualize the unit cell and symmetry cell boundaries) as Bruno suggested. Let me know what you need if you're interested. EC --- Ernest Chamot Chamot Laboratories, Inc. 530 E. Hillside Rd. Naperville, IL 60540 (630) 637-1559 echamot@chamotlabs.com http://www.chamotlabs.com/cl =================================================== > From - Tue Feb 3 11:28:42 1998 From: "Prof. Dr. U. Kynast" To: lanig@organik.uni-erlangen.de Date: Tue, 3 Feb 1998 10:30:53 +0000 Subject: zeo-search Dear Harald, you may wanna try http://www.iza-sc.ethz.ch/IZA-SC/index.html if you haven't already. Good stuff, good luck, uli kynast =================================================== > From - Mon Feb 2 09:00:36 1998 Date: Fri, 30 Jan 1998 08:49:55 +0100 To: lanig@organik.uni-erlangen.de From: Armel Le Bail Subject: CCL:Re: CCL:Zeolite coordinates Cc: CHEMISTRY@www.ccl.net There is a demo version of the ICSD (Inorganic Crystal Structure Database) with full access to 4% of the data. There are 33 zeolites inside (courtesy of A. Hewat, ILL-Grenoble and ICSD) Go to the form : http://193.49.43.4/dif/icsd/icsdm.htm type anything as "username", type "zeolite" as "mineral name", remove the "for expert only" and click on "go". The more general entry is : http://193.49.43.4/dif/icsd/ Best wishes Armel Le Bail - Universite du Maine - Laboratoire des Fluorures CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France Web : http://fluo.univ-lemans.fr:8001/ =================================================== > From - Mon Feb 16 18:09:44 1998 Date: Mon, 16 Feb 1998 10:52:59 -0500 From: Brian Teppen To: lanig@organik.uni-erlangen.de Subject: Zeolites again... -Reply Harald: Thank you for the information, and I have all the files. Now a new problem: Earlier, you requested that the files be written in CSD format. My MSI software can read the cambridge format but cannot write it. In an effort to at least do something, I have appended and attached the three structures in PDB format, since that may be a format your software can read. The other output options that I have available are: Biograf format cssr format (fractional crystal coordinates) maccs (molfile format) mopac format shelx format and the usual msi formats (.msi, .car, .xtl). Will any of these work better for you? Otherwise, I would be happy to send you a text file of all the atoms in the unit cell. The files below only contain the asymmetric unit. Best wishes, and I hope I can help you, Brian Teppen REMARK 4 FAUJASITE COMPLIES WITH FORMAT V. 2.0 CRYST1 25.028 25.028 25.028 90.00 90.00 90.00 F d -3 SCALE1 0.03996 0.00000 0.00000 0.00000 SCALE2 0.00000 0.03996 0.00000 0.00000 SCALE3 0.00000 0.00000 0.03996 0.00000 HETATM 1 AL2 UNK 0 23.688 0.919 3.081 1.00 0.00 AL3+ HETATM 2 SI1 UNK 0 23.704 3.118 0.878 1.00 0.00 SI3- HETATM 3 O5 UNK 0 24.225 1.827 1.702 1.00 0.00 O1- HETATM 4 O6 UNK 0 23.261 1.932 4.407 1.00 0.00 O2- HETATM 5 O3 UNK 0 22.277 0.005 2.638 1.00 0.00 O2- HETATM 6 O4 UNK 0 24.965 24.925 3.617 1.00 0.00 O2- TER 7 UNK 0 END REMARK 4 LINDE TYPE A COMPLIES WITH FORMAT V. 2.0 CRYST1 24.610 24.610 24.610 90.00 90.00 90.00 F m -3 c SCALE1 0.04063 0.00000 0.00000 0.00000 SCALE2 0.00000 0.04063 0.00000 0.00000 SCALE3 0.00000 0.00000 0.04063 0.00000 HETATM 1 O4 UNK 0 0.000 3.600 3.632 1.00 0.00 O1- HETATM 2 AL2 UNK 0 0.000 4.587 2.220 1.00 0.00 AL3+ HETATM 3 O3 UNK 0 0.000 2.746 6.086 1.00 0.00 O1- HETATM 4 O5 UNK 0 1.324 1.435 4.194 1.00 0.00 O1- HETATM 5 SI1 UNK 0 0.000 2.286 4.538 1.00 0.00 SI1- TER 6 UNK 0 END REMARK 4 ZSM-5, SILICALITE COMPLIES WITH FORMAT V. 2.0 CRYST1 20.022 19.899 13.383 90.00 90.00 90.00 P n m a SCALE1 0.04995 0.00000 0.00000 0.00000 SCALE2 0.00000 0.05025 0.00000 0.00000 SCALE3 0.00000 0.00000 0.07472 0.00000 HETATM 1 O24 UNK 0 4.901 16.727 10.142 1.00 0.00 O HETATM 2 O25 UNK 0 6.101 18.884 10.886 1.00 0.00 O1- HETATM 3 O26 UNK 0 1.538 18.866 11.016 1.00 0.00 O1- HETATM 4 O36 UNK 0 3.772 14.924 8.648 1.00 0.00 O1- HETATM 5 SI4 UNK 0 2.446 1.253 0.357 1.00 0.00 SI3- HETATM 6 O27 UNK 0 8.331 2.539 8.169 1.00 0.00 O1- HETATM 7 SI6 UNK 0 3.732 1.173 8.991 1.00 0.00 SI HETATM 8 SI1 UNK 0 8.457 1.124 8.887 1.00 0.00 SI2- HETATM 9 O13 UNK 0 7.460 1.063 10.115 1.00 0.00 O HETATM 10 O16 UNK 0 1.940 1.216 12.237 1.00 0.00 O1- HETATM 11 O28 UNK 0 8.181 19.865 7.848 1.00 0.00 O2- HETATM 12 O35 UNK 0 8.393 14.924 8.645 1.00 0.00 O1- HETATM 13 O38 UNK 0 2.172 14.924 0.818 1.00 0.00 O1- HETATM 14 O32 UNK 0 3.906 17.330 7.776 1.00 0.00 O1- HETATM 15 SI10 UNK 0 2.414 16.455 0.399 1.00 0.00 SI2- HETATM 16 SI7 UNK 0 8.462 16.466 9.004 1.00 0.00 SI1- HETATM 17 SI3 UNK 0 5.588 1.219 0.418 1.00 0.00 SI3- HETATM 18 O21 UNK 0 3.964 16.807 0.385 1.00 0.00 O HETATM 19 SI11 UNK 0 1.410 17.305 10.947 1.00 0.00 SI1- HETATM 20 O15 UNK 0 4.018 1.178 0.387 1.00 0.00 O HETATM 21 O17 UNK 0 2.301 1.077 9.685 1.00 0.00 O HETATM 22 O22 UNK 0 1.822 16.687 12.343 1.00 0.00 O1- HETATM 23 O20 UNK 0 6.177 16.811 12.409 1.00 0.00 O1- HETATM 24 O34 UNK 0 19.942 16.858 10.602 1.00 0.00 O2- HETATM 25 O30 UNK 0 3.776 2.583 8.249 1.00 0.00 O1- HETATM 26 SI9 UNK 0 5.517 16.461 0.416 1.00 0.00 SI2- HETATM 27 O23 UNK 0 2.341 16.759 9.778 1.00 0.00 O HETATM 28 O29 UNK 0 8.049 17.284 7.710 1.00 0.00 O1- HETATM 29 O33 UNK 0 19.942 0.846 10.602 1.00 0.00 O2- HETATM 30 O31 UNK 0 3.884 0.014 7.920 1.00 0.00 O1- HETATM 31 SI8 UNK 0 6.162 17.309 10.901 1.00 0.00 SI HETATM 32 SI5 UNK 0 1.427 0.542 10.900 1.00 0.00 SI2- HETATM 33 O19 UNK 0 7.492 16.793 10.209 1.00 0.00 O HETATM 34 SI2 UNK 0 6.150 0.552 10.850 1.00 0.00 SI1- HETATM 35 O37 UNK 0 5.772 14.924 0.775 1.00 0.00 O1- HETATM 36 O14 UNK 0 6.175 1.168 12.327 1.00 0.00 O1- HETATM 37 O18 UNK 0 4.875 1.100 10.091 1.00 0.00 O HETATM 38 SI12 UNK 0 3.745 16.451 9.109 1.00 0.00 SI TER 39 UNK 0 END <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> REMARK 4 FAU COMPLIES WITH FORMAT V. 2.0 CRYST1 25.028 25.028 25.028 90.00 90.00 90.00 F d -3 SCALE1 0.03996 0.00000 0.00000 0.00000 SCALE2 0.00000 0.03996 0.00000 0.00000 SCALE3 0.00000 0.00000 0.03996 0.00000 HETATM 1 AL2 UNK 0 23.688 0.919 3.081 1.00 0.00 AL3+ HETATM 2 SI1 UNK 0 23.704 3.118 0.878 1.00 0.00 SI3- HETATM 3 O5 UNK 0 24.225 1.827 1.702 1.00 0.00 O1- HETATM 4 O6 UNK 0 23.261 1.932 4.407 1.00 0.00 O2- HETATM 5 O3 UNK 0 22.277 0.005 2.638 1.00 0.00 O2- HETATM 6 O4 UNK 0 24.965 24.925 3.617 1.00 0.00 O2- TER 7 UNK 0 END <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> REMARK 4 LTA COMPLIES WITH FORMAT V. 2.0 CRYST1 24.610 24.610 24.610 90.00 90.00 90.00 F m -3 c SCALE1 0.04063 0.00000 0.00000 0.00000 SCALE2 0.00000 0.04063 0.00000 0.00000 SCALE3 0.00000 0.00000 0.04063 0.00000 HETATM 1 O4 UNK 0 0.000 3.600 3.632 1.00 0.00 O1- HETATM 2 AL2 UNK 0 0.000 4.587 2.220 1.00 0.00 AL3+ HETATM 3 O3 UNK 0 0.000 2.746 6.086 1.00 0.00 O1- HETATM 4 O5 UNK 0 1.324 1.435 4.194 1.00 0.00 O1- HETATM 5 SI1 UNK 0 0.000 2.286 4.538 1.00 0.00 SI1- TER 6 UNK 0 END <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> REMARK 4 MFI COMPLIES WITH FORMAT V. 2.0 CRYST1 20.022 19.899 13.383 90.00 90.00 90.00 P n m a SCALE1 0.04995 0.00000 0.00000 0.00000 SCALE2 0.00000 0.05025 0.00000 0.00000 SCALE3 0.00000 0.00000 0.07472 0.00000 HETATM 1 O24 UNK 0 4.901 16.727 10.142 1.00 0.00 O HETATM 2 O25 UNK 0 6.101 18.884 10.886 1.00 0.00 O1- HETATM 3 O26 UNK 0 1.538 18.866 11.016 1.00 0.00 O1- HETATM 4 O36 UNK 0 3.772 14.924 8.648 1.00 0.00 O1- HETATM 5 SI4 UNK 0 2.446 1.253 0.357 1.00 0.00 SI3- HETATM 6 O27 UNK 0 8.331 2.539 8.169 1.00 0.00 O1- HETATM 7 SI6 UNK 0 3.732 1.173 8.991 1.00 0.00 SI HETATM 8 SI1 UNK 0 8.457 1.124 8.887 1.00 0.00 SI2- HETATM 9 O13 UNK 0 7.460 1.063 10.115 1.00 0.00 O HETATM 10 O16 UNK 0 1.940 1.216 12.237 1.00 0.00 O1- HETATM 11 O28 UNK 0 8.181 19.865 7.848 1.00 0.00 O2- HETATM 12 O35 UNK 0 8.393 14.924 8.645 1.00 0.00 O1- HETATM 13 O38 UNK 0 2.172 14.924 0.818 1.00 0.00 O1- HETATM 14 O32 UNK 0 3.906 17.330 7.776 1.00 0.00 O1- HETATM 15 SI10 UNK 0 2.414 16.455 0.399 1.00 0.00 SI2- HETATM 16 SI7 UNK 0 8.462 16.466 9.004 1.00 0.00 SI1- HETATM 17 SI3 UNK 0 5.588 1.219 0.418 1.00 0.00 SI3- HETATM 18 O21 UNK 0 3.964 16.807 0.385 1.00 0.00 O HETATM 19 SI11 UNK 0 1.410 17.305 10.947 1.00 0.00 SI1- HETATM 20 O15 UNK 0 4.018 1.178 0.387 1.00 0.00 O HETATM 21 O17 UNK 0 2.301 1.077 9.685 1.00 0.00 O HETATM 22 O22 UNK 0 1.822 16.687 12.343 1.00 0.00 O1- HETATM 23 O20 UNK 0 6.177 16.811 12.409 1.00 0.00 O1- HETATM 24 O34 UNK 0 19.942 16.858 10.602 1.00 0.00 O2- HETATM 25 O30 UNK 0 3.776 2.583 8.249 1.00 0.00 O1- HETATM 26 SI9 UNK 0 5.517 16.461 0.416 1.00 0.00 SI2- HETATM 27 O23 UNK 0 2.341 16.759 9.778 1.00 0.00 O HETATM 28 O29 UNK 0 8.049 17.284 7.710 1.00 0.00 O1- HETATM 29 O33 UNK 0 19.942 0.846 10.602 1.00 0.00 O2- HETATM 30 O31 UNK 0 3.884 0.014 7.920 1.00 0.00 O1- HETATM 31 SI8 UNK 0 6.162 17.309 10.901 1.00 0.00 SI HETATM 32 SI5 UNK 0 1.427 0.542 10.900 1.00 0.00 SI2- HETATM 33 O19 UNK 0 7.492 16.793 10.209 1.00 0.00 O HETATM 34 SI2 UNK 0 6.150 0.552 10.850 1.00 0.00 SI1- HETATM 35 O37 UNK 0 5.772 14.924 0.775 1.00 0.00 O1- HETATM 36 O14 UNK 0 6.175 1.168 12.327 1.00 0.00 O1- HETATM 37 O18 UNK 0 4.875 1.100 10.091 1.00 0.00 O HETATM 38 SI12 UNK 0 3.745 16.451 9.109 1.00 0.00 SI TER 39 UNK 0 END <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> =================================================== > From - Sat Feb 14 12:47:29 1998 Date: Fri, 13 Feb 1998 11:30:11 -0500 From: Brian Teppen To: lanig@organik.uni-erlangen.de Subject: Zeolite structures -Reply Hello, Harald: Yes, I will be happy to comply. Unfortunately, I am no expert on zeolite structures, so I need some help with your request. I have found the ZSM-5 structure. But for A, X, and silicalite, are there other, more general names for the structures? I ask, because I have a database of filenames and none are A, X, or silicalite. My understanding is that the database contains all the structural types, but that variations are caused by the level of Al substitution in the framework. I remember that silicalite has zero substitution, but which framework does it have? And do you know of other names for the A and X structures? Also, as a favor, do you know what framework corresponds to zeolite Y, as well? A colleague has asked me but I don't know. Thanks, Brian J. Teppen teppen@srel.edu Advanced Analytical Center for Environmental Sciences Savannah River Ecology Laboratory University of Georgia Drawer E Aiken, SC 29802 phone:803-725-8157 fax:803-725-3309 From yschickel@beilstein.com Tue Feb 17 13:12:32 1998 Received: from mail.beilstein.com for yschickel@beilstein.com by www.ccl.net (8.8.3/950822.1) id NAA03791; Tue, 17 Feb 1998 13:06:39 -0500 (EST) Received: by mail.beilstein.com from localhost (router,SLMail V2.5); Tue, 17 Feb 1998 10:52:41 -0700 Received: by mail.beilstein.com from pc-ysk.beilstein.de (194.152.36.150::mail daemon; unverified,SLMail V2.5); Tue, 17 Feb 1998 10:52:40 -0700 Message-Id: <3.0.32.19980217190131.006958c4@mail.beilstein.com> X-Sender: "yschickel" X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 17 Feb 1998 19:04:21 +0100 To: chminf-l@listserv.indiana.edu, chest-crossfire@mailbase.ac.uk, chemistry@www.ccl.net From: "Yvonne Schickel" Subject: Beilstein Information Announces new Ownership PRESS RELEASE (17th February, 1998) Beilstein Informationssysteme GmbH Yvonne Schickel (phone: +49-69-7917 410; e-mail: yschickel@beilstein.com) For Immediate Release Beilstein Informationssysteme Announces new Ownership and new Managing Director Frankfurt, Germany --- All shares of Beilstein Informationssysteme GmbH (BIS) have been acquired by Elsevier Science from the previous owners, Information Handling Services Group (IHS) and the Beilstein Institute (BI). 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