#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013104.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2013104 loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Degtyarik, Michail M.' 'Matulis, Vadim E.' 'Matulis, Vitaly E.' 'Ivashkevich, Ludmila S.' _publ_section_title ; catena-Poly[[bis(\m-2-allyltetrazole-\k^2^N^3^:N^4^)bis(2-allyltetrazole- \kN^4^)-tetra-\m-chloro-tricopper(II)]-di-\m-chloro] ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m90 _journal_page_last m92 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Cu3 Cl6 (C4 H6 N4)4]' _chemical_formula_moiety 'C16 H24 Cl6 Cu3 N16' _chemical_formula_sum 'C16 H24 Cl6 Cu3 N16' _chemical_formula_weight 843.83 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 107.578(14) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.7204(14) _cell_length_b 23.495(2) _cell_length_c 14.541(3) _cell_measurement_temperature 293(2) _cell_volume 3165.8(9) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.771 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2013104 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 0.59362(4) 0.089029(15) 0.74915(3) 0.03870(10) Uani d . 1 . . Cu Cu2 -0.08675(4) 0.169619(15) 0.72721(3) 0.03904(10) Uani d . 1 . . Cu Cu3 0.25229(3) 0.130488(14) 0.73356(3) 0.03531(10) Uani d . 1 . . Cu Cl1 0.47668(8) 0.09672(3) 0.86343(5) 0.04314(17) Uani d . 1 . . Cl Cl2 0.43069(8) 0.15234(3) 0.65199(6) 0.04847(19) Uani d . 1 . . Cl Cl3 0.71926(9) 0.08241(4) 0.64265(5) 0.04803(18) Uani d . 1 . . Cl Cl4 0.02576(8) 0.16361(3) 0.60900(6) 0.04560(18) Uani d . 1 . . Cl Cl5 0.07723(7) 0.10545(3) 0.81877(6) 0.04573(18) Uani d . 1 . . Cl Cl6 -0.20640(9) 0.17535(3) 0.83792(6) 0.04842(18) Uani d . 1 . . Cl N1A 0.1344(3) -0.02557(13) 0.5992(3) 0.0693(9) Uani d . 1 . . N N2A 0.2767(3) -0.02529(11) 0.62630(19) 0.0485(6) Uani d . 1 . . N N3A 0.3355(3) 0.02146(11) 0.66951(19) 0.0434(6) Uani d . 1 . . N N4A 0.2252(2) 0.05413(10) 0.67148(18) 0.0391(5) Uani d . 1 . . N C5A 0.1058(4) 0.02475(15) 0.6285(3) 0.0586(9) Uani d . 1 . . C H5A 0.0129 0.0383 0.6201 0.070 Uiso calc R 1 . . H C6A 0.3639(5) -0.07421(16) 0.6128(3) 0.0623(10) Uani d . 1 . . C H61A 0.3396 -0.0831 0.5447 0.075 Uiso calc R 1 . . H H62A 0.4654 -0.0642 0.6356 0.075 Uiso calc R 1 . . H C7A 0.3386(6) -0.1241(2) 0.6650(4) 0.0890(15) Uani d . 1 . . C H7A 0.3644 -0.1198 0.7317 0.107 Uiso calc R 1 . . H C8A 0.2895(7) -0.1701(2) 0.6355(6) 0.127(2) Uani d . 1 . . C H81A 0.2611 -0.1777 0.5697 0.152 Uiso calc R 1 . . H H82A 0.2800 -0.1980 0.6787 0.152 Uiso calc R 1 . . H N1B 0.3796(3) 0.28023(13) 0.8868(2) 0.0619(8) Uani d . 1 . . N N2B 0.2374(3) 0.27955(11) 0.8650(2) 0.0482(6) Uani d . 1 . . N N3B 0.1753(3) 0.23598(11) 0.81332(19) 0.0427(6) Uani d . 1 . . N N4B 0.2818(2) 0.20564(10) 0.79990(18) 0.0401(5) Uani d . 1 . . N C5B 0.4041(3) 0.23329(14) 0.8444(3) 0.0537(8) Uani d . 1 . . C H5B 0.4954 0.2209 0.8454 0.064 Uiso calc R 1 . . H C6B 0.1559(4) 0.32428(16) 0.8964(3) 0.0652(10) Uani d . 1 . . C H61B 0.1913 0.3279 0.9661 0.078 Uiso calc R 1 . . H H62B 0.0548 0.3137 0.8788 0.078 Uiso calc R 1 . . H C7B 0.1707(6) 0.38009(19) 0.8510(4) 0.0866(14) Uani d . 1 . . C H7B 0.1359 0.3822 0.7841 0.104 Uiso calc R 1 . . H C8B 0.2249(8) 0.4237(2) 0.8945(5) 0.132(3) Uani d . 1 . . C H81B 0.2610 0.4235 0.9614 0.158 Uiso calc R 1 . . H H82B 0.2296 0.4567 0.8602 0.158 Uiso calc R 1 . . H N1C -0.3417(3) 0.30261(15) 0.5769(3) 0.0819(12) Uani d . 1 . . N N2C -0.2080(3) 0.32113(10) 0.59997(19) 0.0426(6) Uani d . 1 . . N N3C -0.1137(3) 0.28579(11) 0.6500(2) 0.0454(6) Uani d . 1 . . N N4C -0.1865(3) 0.24002(11) 0.66037(19) 0.0425(6) Uani d . 1 . . N C5C -0.3228(4) 0.25111(17) 0.6159(3) 0.0773(13) Uani d . 1 . . C H5C -0.3977 0.2257 0.6122 0.093 Uiso calc R 1 . . H C6C -0.1711(4) 0.37777(12) 0.5699(2) 0.0469(7) Uani d . 1 . . C H61C -0.0701 0.3781 0.5728 0.056 Uiso calc R 1 . . H H62C -0.2279 0.3846 0.5035 0.056 Uiso calc R 1 . . H C7C -0.1980(5) 0.42393(16) 0.6313(3) 0.0653(10) Uani d . 1 . . C H7C -0.1482 0.4224 0.6969 0.078 Uiso calc R 1 . . H C8C -0.2827(5) 0.46523(16) 0.6023(3) 0.0754(12) Uani d . 1 . . C H81C -0.3345 0.4684 0.5373 0.090 Uiso calc R 1 . . H H82C -0.2934 0.4926 0.6458 0.090 Uiso calc R 1 . . H N1D 0.8491(3) -0.04190(13) 0.9089(3) 0.0688(10) Uani d . 1 . . N N2D 0.7145(3) -0.05841(10) 0.89316(18) 0.0399(5) Uani d . 1 . . N N3D 0.6188(3) -0.02350(11) 0.84140(19) 0.0436(6) Uani d . 1 . . N N4D 0.6934(3) 0.01907(11) 0.82051(19) 0.0420(6) Uani d . 1 . . N C5D 0.8311(4) 0.00703(15) 0.8615(3) 0.0642(11) Uani d . 1 . . C H5D 0.9066 0.0302 0.8575 0.077 Uiso calc R 1 . . H C6D 0.6749(4) -0.11080(13) 0.9350(2) 0.0475(7) Uani d . 1 . . C H61D 0.5711 -0.1117 0.9227 0.057 Uiso calc R 1 . . H H62D 0.7196 -0.1103 1.0044 0.057 Uiso calc R 1 . . H C7D 0.7208(6) -0.16282(17) 0.8945(4) 0.0889(16) Uani d . 1 . . C H7D 0.6765 -0.1676 0.8287 0.107 Uiso calc R 1 . . H C8D 0.8027(7) -0.1990(2) 0.9301(5) 0.111(2) Uani d . 1 . . C H81D 0.8521 -0.1976 0.9957 0.133 Uiso calc R 1 . . H H82D 0.8183 -0.2290 0.8927 0.133 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.03434(18) 0.03714(19) 0.0475(2) 0.00557(14) 0.01673(15) 0.00736(15) Cu2 0.03461(18) 0.03530(19) 0.0503(2) 0.00570(14) 0.01739(16) 0.00936(15) Cu3 0.02696(16) 0.03153(17) 0.0469(2) -0.00110(13) 0.01030(14) 0.00147(14) Cl1 0.0404(4) 0.0426(4) 0.0521(4) 0.0009(3) 0.0224(3) 0.0027(3) Cl2 0.0359(4) 0.0468(4) 0.0593(5) 0.0021(3) 0.0092(3) 0.0167(3) Cl3 0.0493(4) 0.0544(4) 0.0441(4) -0.0002(3) 0.0198(3) -0.0015(3) Cl4 0.0460(4) 0.0430(4) 0.0546(4) 0.0027(3) 0.0253(3) 0.0072(3) Cl5 0.0323(3) 0.0431(4) 0.0566(4) 0.0018(3) 0.0058(3) 0.0135(3) Cl6 0.0532(4) 0.0494(4) 0.0479(4) 0.0030(3) 0.0232(3) 0.0037(3) N1A 0.0582(19) 0.0485(17) 0.084(2) 0.0000(14) -0.0047(17) -0.0187(16) N2A 0.0535(16) 0.0417(14) 0.0458(15) 0.0045(12) 0.0084(12) -0.0033(11) N3A 0.0438(14) 0.0386(13) 0.0488(14) 0.0023(11) 0.0157(12) -0.0006(11) N4A 0.0334(12) 0.0355(12) 0.0462(14) 0.0014(10) 0.0086(10) 0.0024(10) C5A 0.0425(18) 0.0442(18) 0.076(2) -0.0012(15) -0.0015(17) -0.0089(17) C6A 0.078(3) 0.053(2) 0.060(2) 0.0146(19) 0.0263(19) -0.0086(17) C7A 0.109(4) 0.061(3) 0.113(4) 0.030(3) 0.058(3) 0.014(3) C8A 0.128(5) 0.058(3) 0.205(8) 0.005(3) 0.066(5) -0.010(4) N1B 0.0441(16) 0.0520(17) 0.085(2) -0.0048(13) 0.0124(15) -0.0198(16) N2B 0.0516(16) 0.0407(14) 0.0548(16) 0.0013(12) 0.0196(13) -0.0047(12) N3B 0.0387(13) 0.0384(13) 0.0525(15) 0.0016(10) 0.0161(11) -0.0010(11) N4B 0.0308(12) 0.0360(12) 0.0530(14) 0.0002(10) 0.0122(10) 0.0014(11) C5B 0.0349(16) 0.0431(17) 0.079(2) -0.0049(13) 0.0110(15) -0.0126(16) C6B 0.068(2) 0.055(2) 0.080(3) 0.0065(18) 0.035(2) -0.0155(19) C7B 0.101(4) 0.060(3) 0.101(4) 0.027(3) 0.033(3) 0.001(2) C8B 0.197(7) 0.059(3) 0.164(6) 0.002(4) 0.092(6) -0.002(4) N1C 0.0377(15) 0.064(2) 0.131(3) -0.0027(14) 0.0049(18) 0.047(2) N2C 0.0406(13) 0.0354(13) 0.0536(15) 0.0027(10) 0.0170(12) 0.0092(11) N3C 0.0360(13) 0.0366(13) 0.0634(17) 0.0039(10) 0.0145(12) 0.0073(12) N4C 0.0383(13) 0.0403(13) 0.0519(14) 0.0054(11) 0.0180(11) 0.0097(11) C5C 0.0414(19) 0.060(2) 0.121(4) -0.0060(17) 0.010(2) 0.042(2) C6C 0.0562(19) 0.0340(15) 0.0569(19) 0.0008(13) 0.0267(16) 0.0056(13) C7C 0.083(3) 0.051(2) 0.068(2) 0.004(2) 0.030(2) -0.0027(18) C8C 0.100(3) 0.047(2) 0.087(3) 0.012(2) 0.041(3) -0.003(2) N1D 0.0339(14) 0.0584(19) 0.112(3) 0.0047(13) 0.0183(16) 0.0330(18) N2D 0.0375(12) 0.0358(13) 0.0478(14) 0.0047(10) 0.0152(11) 0.0064(11) N3D 0.0383(13) 0.0400(13) 0.0523(15) 0.0028(11) 0.0135(11) 0.0081(11) N4D 0.0395(13) 0.0391(13) 0.0525(15) 0.0040(11) 0.0215(12) 0.0085(11) C5D 0.0385(17) 0.051(2) 0.107(3) 0.0027(15) 0.0267(19) 0.028(2) C6D 0.0528(18) 0.0378(16) 0.0573(19) 0.0012(14) 0.0249(15) 0.0096(14) C7D 0.133(4) 0.046(2) 0.116(4) 0.007(3) 0.080(4) 0.006(2) C8D 0.167(6) 0.056(3) 0.148(5) 0.043(3) 0.103(5) 0.030(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 N4D . 2.028(2) y Cu1 Cl3 . 2.2487(9) y Cu1 Cl1 . 2.2863(9) y Cu1 Cl2 . 2.3163(8) y Cu1 Cl6 1_655 2.8360(10) y Cu1 N3A . 2.898(3) y Cu1 Cu3 . 3.3992(6) y Cu1 Cu2 1_655 3.7334(6) y Cu2 N4C . 2.013(2) y Cu2 Cl6 . 2.2569(9) y Cu2 Cl5 . 2.3031(8) y Cu2 Cl4 . 2.3034(9) y Cu2 Cl3 1_455 2.8046(9) y Cu2 N3B . 2.926(3) y Cu2 Cu3 . 3.3957(6) y Cu3 N4A . 1.990(2) y Cu3 N4B . 1.991(2) y Cu3 Cl2 . 2.4331(9) y Cu3 Cl5 . 2.4597(9) y Cu3 Cl4 . 2.5151(10) y Cu3 Cl1 . 2.5426(9) y N1A C5A . 1.314(4) ? N1A N2A . 1.319(4) ? N2A N3A . 1.308(4) ? N2A C6A . 1.476(4) ? N3A N4A . 1.327(3) ? N4A C5A . 1.333(4) ? C5A H5A . 0.9300 ? C6A C7A . 1.456(6) ? C6A H61A . 0.9700 ? C6A H62A . 0.9700 ? C7A C8A . 1.208(7) ? C7A H7A . 0.9300 ? C8A H81A . 0.9300 ? C8A H82A . 0.9300 ? N1B C5B . 1.320(4) ? N1B N2B . 1.322(4) ? N2B N3B . 1.305(4) ? N2B C6B . 1.470(4) ? N3B N4B . 1.319(3) ? N4B C5B . 1.338(4) ? C5B H5B . 0.9300 ? C6B C7B . 1.494(6) ? C6B H61B . 0.9700 ? C6B H62B . 0.9700 ? C7B C8B . 1.234(7) ? C7B H7B . 0.9300 ? C8B H81B . 0.9300 ? C8B H82B . 0.9300 ? N1C N2C . 1.314(4) ? N1C C5C . 1.326(5) ? N2C N3C . 1.287(3) ? N2C C6C . 1.478(4) ? N3C N4C . 1.321(3) ? N4C C5C . 1.313(4) ? C5C H5C . 0.9300 ? C6C C7C . 1.478(5) ? C6C H61C . 0.9700 ? C6C H62C . 0.9700 ? C7C C8C . 1.260(5) ? C7C H7C . 0.9300 ? C8C H81C . 0.9300 ? C8C H82C . 0.9300 ? N1D N2D . 1.317(4) ? N1D C5D . 1.325(4) ? N2D N3D . 1.297(3) ? N2D C6D . 1.475(4) ? N3D N4D . 1.323(3) ? N4D C5D . 1.320(4) ? C5D H5D . 0.9300 ? C6D C7D . 1.483(5) ? C6D H61D . 0.9700 ? C6D H62D . 0.9700 ? C7D C8D . 1.172(7) ? C7D H7D . 0.9300 ? C8D H81D . 0.9300 ? C8D H82D . 0.9300 ?