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求cif文件一篇！急，多谢！
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求助这篇文章里介绍的晶体结构的cif数据。 题目：Structure of mononuclear bis{aqua[2,2'-(1,3,4-oxadiazole-2,5-diyl)dipyridine-N,N']}copper(II) diperchlorate 作者：J. P. Wignacourt, S. Sueur and M. Lagrenée 期刊：Acta Crystallographica Section C Volume 46, Issue 3, Date: March 1990, Pages: 394-396 文章链接：应该可以链接到这篇文章，如果不能，还请您多多帮忙。 http://journals.iucr.org/c/issue ... 82.pdf?sentby=wiley |
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paopaomeng(金币+1,VIP+0):谢谢交流 7-30 14:02
308270769(金币+4,VIP+0):谢谢. 7-30 14:23
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308270769(金币+4,VIP+0):谢谢. 7-30 14:23
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########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from one or more entries in # the Cambridge Structural Database and will include bibliographic, # chemical, crystal, experimental, refinement, and atomic coordinate data, # as available. # # Copyright 2009 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_JEGLOW _audit_creation_date 1990-12-10 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD JEGLOW _chemical_formula_sum 'C24 H20 Cl2 Cu1 N8 O12' _chemical_formula_moiety ; C24 H20 Cu1 N8 O4 2+,2(Cl1 O4 1-) ; _journal_coeditor_code "IUCr DU0082" _journal_coden_Cambridge 591 _journal_volume 46 _journal_year 1990 _journal_page_first 394 _journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. ' loop_ _publ_author_name "J.P.Wignacourt" "S.Sueur" "M.Lagrenee" _chemical_name_systematic ; bis(Aqua-(2,2'-(1,3,4-oxadiazole-2,5-diyl)dipyridine-N,N'))-copper(ii) diperchlorate ; _cell_volume 1487.111 _exptl_crystal_density_diffrn 1.667 _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; _refine_special_details ; Perchlorate oxygen atoms are disordered. ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.053 _refine_ls_wR_factor_gt 0.053 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,-1/2+z _cell_length_a 13.579(2) _cell_length_b 10.904(3) _cell_length_c 10.329(2) _cell_angle_alpha 90 _cell_angle_beta 103.5 _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.73 Cu 1.52 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.50000 0.50000 0.50000 O1 O 0.3461(6) 0.5538(7) 0.3501(8) N1 N 0.5266(6) 0.3841(8) 0.3662(8) N2 N 0.5697(6) 0.3754(9) 0.2568(9) C1 C 0.4963(8) 0.2749(12) 0.3871(11) O2 O 0.5140(5) 0.1922(6) 0.2991(7) C2 C 0.4463(6) 0.2487(8) 0.4937(10) C3 C 0.4116(10) 0.1369(10) 0.5234(13) C4 C 0.367(1) 0.1278(12) 0.6282(15) C5 C 0.3579(8) 0.2272(12) 0.7050(11) C6 C 0.3952(8) 0.3384(11) 0.6680(11) N3 N 0.4373(5) 0.3488(6) 0.5658(8) C7 C 0.5624(8) 0.2628(12) 0.2193(11) C8 C 0.5908(7) 0.2070(11) 0.1085(10) N4 N 0.6027(7) 0.0866(9) 0.1125(10) C9 C 0.6288(14) 0.0398(14) 0.0070(21) C10 C 0.6406(11) 0.1007(18) -0.0996(16) C11 C 0.6273(10) 0.2249(16) -0.1025(14) C12 C 0.6019(10) 0.2794(13) 0.0047(14) Cl1 Cl 0.7711(3) 0.1647(3) 0.5667(3) O3 O 0.8085(9) 0.2516(10) 0.6566(13) O4 O 0.6755(7) 0.1388(12) 0.5787(15) O5 O 0.8173(18) 0.0607(16) 0.6151(20) O6 O 0.7438(17) 0.2046(15) 0.4414(20) O7? O 0.8398(20) 0.1303(16) 0.4895(19) H1 H 0.417(7) 0.062(8) 0.472(9) H2 H 0.344(7) 0.057(8) 0.643(9) H3 H 0.333(6) 0.223(7) 0.797(8) H4 H 0.388(6) 0.411(8) 0.726(8) H5 H 0.633(8) -0.043(9) 0.024(9) H6 H 0.668(7) 0.081(9) -0.178(10) H7 H 0.640(7) 0.273(9) -0.185(10) H8 H 0.576(8) 0.363(9) 0.016(11) O1B O 0.6539(6) 0.4462(7) 0.6499(8) N1B N 0.4734(6) 0.6159(8) 0.6338(8) N2B N 0.4303(6) 0.6246(9) 0.7432(9) C7B C 0.4376(8) 0.7372(12) 0.7807(11) O2B O 0.4860(5) 0.8078(6) 0.7009(7) C1B C 0.5037(8) 0.7251(12) 0.6129(11) C2B C 0.5537(6) 0.7513(8) 0.5063(10) C3B C 0.5884(10) 0.8631(10) 0.4766(13) C4B C 0.633(1) 0.8722(12) 0.3718(15) C5B C 0.6421(8) 0.7728(12) 0.2950(11) C6B C 0.6048(8) 0.6616(11) 0.3320(11) N3B N 0.5627(5) 0.6512(6) 0.4342(8) H4B H 0.612(6) 0.589(8) 0.274(8) H3B H 0.667(6) 0.777(7) 0.203(8) H2B H 0.656(7) 0.943(8) 0.357(9) H1B H 0.583(7) 0.938(8) 0.528(9) C8B C 0.4092(7) 0.7930(11) 0.8915(10) N4B N 0.3973(7) 0.9134(9) 0.8875(10) C9B C 0.3712(14) 0.9602(14) 0.9930(21) C10B C 0.3594(11) 0.8993(18) 1.0996(16) C11B C 0.3727(10) 0.7751(16) 1.1025(14) C12B C 0.3981(10) 0.7206(13) 0.9953(14) H8B H 0.424(8) 0.637(9) 0.984(11) H7B H 0.360(7) 0.727(9) 1.185(10) H6B H 0.332(7) 0.919(9) 1.178(10) H5B H 0.367(8) 1.043(9) 0.976(9) #END |
2楼2009-07-30 11:42:48