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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：Hydrolyse lente du cycle oxadiazole: structure d'un complexe binucléaire du CuII avec le pyridoyl-2' pyridinecarbohydrazide 作者：M. Lagrenee, S. Sueur, J.P. Wignacourt, 期刊：Acta Cryst. (1991). C47, 1158-1160 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 ... 07.pdf?sentby=wiley |
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308270769(金币+5,VIP+0):非常感谢！ 7-30 09:08
paopaomeng(金币+1,VIP+0):谢谢交流 7-30 13:53
308270769(金币+5,VIP+0):非常感谢！ 7-30 09:08
paopaomeng(金币+1,VIP+0):谢谢交流 7-30 13:53
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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_TAKWIL _audit_creation_date 1991-10-31 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD TAKWIL _chemical_formula_sum 'C12 H18 Cu2 N6 O13' _chemical_formula_moiety ; C12 H14 Cu2 N4 O5 2+,2(N1 O3 1-),2(H2 O1) ; _journal_coeditor_code "IUCr DU0207" _journal_coden_Cambridge 591 _journal_volume 47 _journal_year 1991 _journal_page_first 1158 _journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. ' loop_ _publ_author_name "M.Lagrenee" "S.Sueur" "J.P.Wignacourt" _chemical_name_systematic ; Triaqua-(\m~2~-N'-(2-pyridoyl)pyridinecarbohydrazido-N,O,N',N'',N''')-di-coppe r(ii) dinitrate dihydrate ; _cell_volume 1976.256 _exptl_crystal_colour 'green' _exptl_crystal_density_diffrn 1.95 _exptl_special_details ; x(C11) is 1.0564 not 1.9564 ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.042 _refine_ls_wR_factor_gt 0.042 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,-1/2-y,-1/2+z _cell_length_a 7.977(5) _cell_length_b 15.044(6) _cell_length_c 16.629(5) _cell_angle_alpha 90 _cell_angle_beta 97.98(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cu 1.35 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 0.42572(7) 0.20335(4) 0.52543(3) N1 N 0.2068(5) 0.2330(3) 0.5644(2) C1 C 0.1686(6) 0.3199(3) 0.552(3) C2 C 0.2910(5) 0.3741(3) 0.5125(3) N2 N 0.4032(5) 0.3228(2) 0.4847(2) O1 O 0.2723(4) 0.4576(2) 0.5078(2) C3 C 0.0231(6) 0.3562(3) 0.5764(3) C4 C -0.0861(7) 0.3013(4) 0.6116(4) C5 C -0.0476(7) 0.2123(4) 0.6218(3) C6 C 0.1004(7) 0.1807(3) 0.5981(3) O2 O 0.6296(4) 0.2104(2) 0.4724(2) O3 O 0.5029(6) 0.0973(2) 0.5876(2) N3 N 0.5351(5) 0.3537(2) 0.4449(2) C7 C 0.6414(5) 0.2870(3) 0.4406(3) C8 C 0.7867(5) 0.3062(3) 0.3974(3) C9 C 0.9125(6) 0.2434(3) 0.3887(3) C10 C 1.0478(6) 0.2695(3) 0.3499(3) C11 C 1.0564(6) 0.3556(3) 0.3235(3) C12 C 0.9270(6) 0.4139(3) 0.3330(3) N4 N 0.7935(5) 0.3898(3) 0.3684(1) Cu2 Cu 0.58404(7) 0.45788(3) 0.37633(3) O4 O 0.3763(4) 0.5221(3) 0.3804(2) O5 O 0.6259(5) 0.5490(2) 0.2940(2) N5 N 0.4818(6) 0.2681(3) 0.2364(3) O6 O 0.4896(7) 0.3506(3) 0.2412(2) O7 O 0.5314(6) 0.2280(3) 0.1779(3) O8 O 0.4219(9) 0.2253(4) 0.2879(3) N6 N 0.1988(5) 0.0530(3) 0.3934(3) O9 O 0.1679(6) 0.0294(4) 0.3212(2) O10 O 0.0972(6) 0.0342(4) 0.4404(3) O11 O 0.3994(5) 0.0952(3) 0.4157(3) O12 O 0.2930(5) -0.0421(2) 0.5796(2) O13 O 0.1862(6) 0.5396(4) 0.2354(3) H1 H 0.002(6) 0.413(4) 0.561(3) H2 H -0.176(7) 0.323(3) 0.624(3) H3 H -0.115(6) 0.163(3) 0.643(3) H4 H 0.116(6) 0.121(4) 0.596(3) H5 H 0.901(6) 0.180(3) 0.408(3) H6 H 1.123(6) 0.234(3) 0.347(3) H7 H 1.151(6) 0.372(3) 0.299(3) H8 H 0.932(6) 0.471(3) 0.318(3) #END |
2楼2009-07-29 22:43:09