#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012831.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_2012831 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m396 _journal_page_last m397 _publ_section_title ; catena-Poly[[[bis(\m-4,5-dihydrothiazole-2-thiolato)-tetrahedro-tetracopper(I)]- di-\m-4,5-dihydrothiazole-2-thiolato] dihydrate] ; loop_ _publ_author_name 'Du, Ji-Min' 'Zeng, Hui-Yi' 'Dong, Zhen-Chao' 'Guo, Guo-Cong' 'Huang, Jin-Shun' _chemical_formula_moiety 'C12 H16 Cu4 N4 S8 , 2H2 O' _chemical_formula_sum 'C12 H20 Cu4 N4 O2 S8' _chemical_formula_iupac '[Cu4 (C3 H4 N S2)4] , 2H2 O' _chemical_formula_weight 763.08 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8888(10) _cell_length_b 10.7259(10) _cell_length_c 13.1808(10) _cell_angle_alpha 69.450(10) _cell_angle_beta 82.737(10) _cell_angle_gamma 70.075(10) _cell_volume 1230.67(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.059 _diffrn_ambient_temperature 293(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 0.40027(8) 0.58871(7) 0.08625(6) 0.0443(2) Uani d . 1 . . Cu Cu2 0.03274(7) 0.83752(7) -0.01586(5) 0.0385(2) Uani d . 1 . . Cu Cu3 0.15483(7) 0.53354(7) 0.05125(5) 0.0388(2) Uani d . 1 . . Cu Cu4 0.15312(6) 0.70915(6) 0.18339(5) 0.0322(2) Uani d . 1 . . Cu S11 0.16403(12) 0.91962(11) 0.07883(10) 0.0296(3) Uani d . 1 . . S S12 0.35015(14) 1.04639(13) -0.09779(12) 0.0417(3) Uani d . 1 . . S S21 0.32517(12) 0.56377(11) -0.07297(9) 0.0275(3) Uani d . 1 . . S S22 0.34792(17) 0.77038(15) -0.29250(11) 0.0477(4) Uani d . 1 . . S S31 -0.08035(12) 0.67158(12) 0.04980(9) 0.0297(3) Uani d . 1 . . S S32 -0.24033(16) 0.57429(17) 0.25791(12) 0.0453(4) Uani d . 1 . . S S41 0.33675(13) 0.50400(12) 0.26153(10) 0.0340(3) Uani d . 1 . . S S42 0.2492(2) 0.25320(16) 0.39916(11) 0.0533(4) Uani d . 1 . . S O1 -0.5545(5) 0.8390(6) 0.4233(3) 0.0653(14) Uani d . 1 . . O O2 -0.1788(4) 1.2147(4) -0.4323(4) 0.0476(10) Uani d . 1 . . O N1 0.4213(4) 0.7789(4) 0.0122(3) 0.0279(8) Uani d . 1 . . N N2 0.1495(4) 0.8335(4) -0.1528(3) 0.0296(8) Uani d . 1 . . N N3 -0.0275(4) 0.6690(4) 0.2459(3) 0.0301(8) Uani d . 1 . . N N4 0.1846(4) 0.3809(4) 0.1954(3) 0.0311(8) Uani d . 1 . . N C11 0.3235(5) 0.8964(5) 0.0026(4) 0.0268(9) Uani d . 1 . . C C12 0.5160(6) 0.9403(5) -0.1417(5) 0.0403(12) Uani d . 1 . . C H12A 0.5073 0.9441 -0.2153 0.048 Uiso calc R 1 . . H H12B 0.5948 0.9736 -0.1392 0.048 Uiso calc R 1 . . H C13 0.5429(5) 0.7883(5) -0.0624(4) 0.0351(11) Uani d . 1 . . C H13A 0.5572 0.7250 -0.1032 0.042 Uiso calc R 1 . . H H13B 0.6296 0.7594 -0.0215 0.042 Uiso calc R 1 . . H C21 0.1163(6) 0.9622(5) -0.2467(4) 0.0391(11) Uani d . 1 . . C H21A 0.1173 1.0398 -0.2255 0.047 Uiso calc R 1 . . H H21B 0.0206 0.9835 -0.2723 0.047 Uiso calc R 1 . . H C22 0.2233(8) 0.9467(7) -0.3364(5) 0.066(2) Uani d . 1 . . C H22A 0.2743 1.0144 -0.3522 0.079 Uiso calc R 1 . . H H22B 0.1746 0.9632 -0.4015 0.079 Uiso calc R 1 . . H C23 0.2584(5) 0.7337(4) -0.1666(4) 0.0255(9) Uani d . 1 . . C C31 -0.1041(5) 0.6436(5) 0.1888(4) 0.0292(9) Uani d . 1 . . C C32 -0.2003(11) 0.5979(15) 0.3781(6) 0.100(4) Uani d . 1 . . C H32A -0.2776 0.6737 0.3936 0.120 Uiso calc R 1 . . H H32B -0.1905 0.5126 0.4395 0.120 Uiso calc R 1 . . H C33 -0.0692(7) 0.6305(7) 0.3602(5) 0.0467(13) Uani d . 1 . . C H33A 0.0067 0.5497 0.4016 0.056 Uiso calc R 1 . . H H33B -0.0801 0.7076 0.3860 0.056 Uiso calc R 1 . . H C41 0.2502(5) 0.3833(5) 0.2718(4) 0.0303(10) Uani d . 1 . . C C42 0.1206(6) 0.2692(6) 0.2286(4) 0.0401(11) Uani d . 1 . . C H42A 0.1699 0.2011 0.1925 0.048 Uiso calc R 1 . . H H42B 0.0204 0.3080 0.2071 0.048 Uiso calc R 1 . . H C43 0.1303(12) 0.1979(9) 0.3485(6) 0.077(3) Uani d . 1 . . C H43A 0.1659 0.0968 0.3652 0.093 Uiso calc R 1 . . H H43B 0.0359 0.2228 0.3816 0.093 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 0.0570(5) 0.0301(4) 0.0443(4) -0.0191(3) 0.0131(3) -0.0100(3) Cu2 0.0435(4) 0.0421(4) 0.0310(4) -0.0195(3) 0.0090(3) -0.0108(3) Cu3 0.0369(4) 0.0362(4) 0.0290(4) -0.0051(3) 0.0055(3) -0.0024(3) Cu4 0.0321(3) 0.0307(3) 0.0339(4) -0.0122(2) 0.0044(2) -0.0102(3) S11 0.0255(5) 0.0252(5) 0.0361(6) -0.0064(4) 0.0050(4) -0.0109(5) S12 0.0352(7) 0.0250(6) 0.0524(8) -0.0067(5) 0.0096(6) -0.0044(5) S21 0.0300(6) 0.0225(5) 0.0264(6) -0.0061(4) 0.0032(4) -0.0070(4) S22 0.0520(8) 0.0389(7) 0.0300(7) -0.0010(6) 0.0136(6) -0.0029(5) S31 0.0282(6) 0.0316(6) 0.0267(6) -0.0090(5) 0.0011(4) -0.0073(5) S32 0.0471(8) 0.0612(9) 0.0383(7) -0.0341(7) 0.0122(6) -0.0170(6) S41 0.0317(6) 0.0314(6) 0.0353(7) -0.0079(5) -0.0005(5) -0.0087(5) S42 0.0799(11) 0.0517(9) 0.0268(7) -0.0334(8) -0.0073(7) 0.0031(6) O1 0.068(3) 0.119(4) 0.031(2) -0.068(3) 0.012(2) -0.019(2) O2 0.049(2) 0.045(2) 0.053(2) -0.0259(18) -0.0185(18) -0.0049(18) N1 0.0269(18) 0.0264(18) 0.032(2) -0.0108(15) 0.0029(15) -0.0110(16) N2 0.032(2) 0.0270(19) 0.0251(19) -0.0082(16) 0.0004(15) -0.0039(15) N3 0.0289(19) 0.034(2) 0.0262(19) -0.0099(16) 0.0026(15) -0.0093(16) N4 0.0297(19) 0.0280(19) 0.029(2) -0.0082(16) 0.0026(16) -0.0035(16) C11 0.025(2) 0.026(2) 0.031(2) -0.0099(17) 0.0004(17) -0.0105(18) C12 0.038(3) 0.035(3) 0.045(3) -0.013(2) 0.013(2) -0.012(2) C13 0.023(2) 0.033(2) 0.047(3) -0.0071(19) 0.009(2) -0.015(2) C21 0.042(3) 0.029(2) 0.034(3) -0.006(2) 0.000(2) 0.000(2) C22 0.074(4) 0.040(3) 0.041(3) 0.008(3) 0.020(3) 0.007(3) C23 0.030(2) 0.023(2) 0.023(2) -0.0102(17) 0.0009(17) -0.0060(17) C31 0.030(2) 0.023(2) 0.029(2) -0.0070(17) 0.0027(18) -0.0049(18) C32 0.105(7) 0.207(12) 0.042(4) -0.113(8) 0.035(4) -0.055(6) C33 0.057(3) 0.059(3) 0.031(3) -0.029(3) 0.006(2) -0.015(2) C41 0.030(2) 0.023(2) 0.027(2) -0.0006(18) 0.0001(18) -0.0042(18) C42 0.048(3) 0.038(3) 0.036(3) -0.019(2) 0.002(2) -0.011(2) C43 0.129(7) 0.081(5) 0.039(3) -0.076(5) -0.006(4) 0.002(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 N1 . 1.999(4) yes Cu1 S41 . 2.2599(15) yes Cu1 S21 . 2.4393(14) yes Cu1 S21 2_665 2.6702(14) yes Cu1 Cu4 . 2.7390(10) yes Cu1 Cu3 . 2.8120(11) yes Cu2 N2 . 2.021(4) yes Cu2 S31 . 2.2796(14) yes Cu2 S11 . 2.4463(14) yes Cu2 S11 2_575 2.5880(14) yes Cu2 Cu4 . 2.7103(10) yes Cu2 Cu3 . 2.9041(10) yes Cu3 N4 . 2.002(4) yes Cu3 S21 . 2.2191(13) yes Cu3 S31 . 2.2912(13) yes Cu3 Cu4 . 2.9764(10) yes Cu4 N3 . 1.991(4) yes Cu4 S11 . 2.2250(13) yes Cu4 S41 . 2.3163(14) yes S11 C11 . 1.753(5) no S11 Cu2 2_575 2.5880(14) yes S12 C11 . 1.764(5) no S12 C12 . 1.809(5) no S21 C23 . 1.755(4) no S21 Cu1 2_665 2.6702(14) yes S22 C23 . 1.762(5) no S22 C22 . 1.802(6) no S31 C31 . 1.746(5) no S32 C31 . 1.763(5) no S32 C32 . 1.799(8) no S41 C41 . 1.741(5) no S42 C41 . 1.768(5) no S42 C43 . 1.773(8) no N1 C11 . 1.275(6) no N1 C13 . 1.463(6) no N2 C23 . 1.282(6) no N2 C21 . 1.458(6) no N3 C31 . 1.280(7) no N3 C33 . 1.458(7) no N4 C41 . 1.275(7) no N4 C42 . 1.451(7) no C12 C13 . 1.546(7) no C12 H12A . 0.9700 no C12 H12B . 0.9700 no C13 H13A . 0.9700 no C13 H13B . 0.9700 no C21 C22 . 1.505(8) no C21 H21A . 0.9700 no C21 H21B . 0.9700 no C22 H22A . 0.9700 no C22 H22B . 0.9700 no C32 C33 . 1.420(10) no C32 H32A . 0.9700 no C32 H32B . 0.9700 no C33 H33A . 0.9700 no C33 H33B . 0.9700 no C42 C43 . 1.487(9) no C42 H42A . 0.9700 no C42 H42B . 0.9700 no C43 H43A . 0.9700 no C43 H43B . 0.9700 no