#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012450.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_2012450 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m29 _journal_page_last m30 _publ_section_title ; Hexa-\m-chloro-\m~4~-oxo-tetrakis[(4,5-dihydro-2-methyl-1,2- thiazole-\kN)copper(II)] ; loop_ _publ_author_name 'Bolos, C. A.' 'Christidis, P. C.' _chemical_formula_moiety 'C16 H28 Cl6 Cu4 N4 O S4' _chemical_formula_sum 'C16 H28 Cl6 Cu4 N4 O S4' _chemical_formula_weight 887.52 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.3705(18) _cell_length_b 14.903(2) _cell_length_c 20.375(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3148.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.872 _exptl_crystal_density_meas 1.87 _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 C1 .2640(8) .3495(6) .4212(4) .035(2) Uani d . 1 . . C C2 .2378(9) .4632(6) .3483(5) .050(3) Uani d . 1 . . C H2A .1611 .4964 .3360 .060 Uiso calc R 1 . . H H2B .2925 .4581 .3099 .060 Uiso calc R 1 . . H C3 .3096(9) .5138(6) .4023(4) .054(3) Uani d . 1 . . C H3A .2516 .5528 .4264 .064 Uiso calc R 1 . . H H3B .3789 .5497 .3840 .064 Uiso calc R 1 . . H C4 .2571(9) .2591(7) .4518(5) .054(3) Uani d . 1 . . C H4A .1689 .2447 .4614 .081 Uiso calc R 1 . . H H4B .3062 .2589 .4918 .081 Uiso calc R 1 . . H H4C .2918 .2153 .4221 .081 Uiso calc R 1 . . H C5 .3496(10) .1194(9) .1237(5) .063(3) Uani d . 1 . . C C6 .2292(11) -.0072(7) .1350(5) .078(4) Uani d . 1 . . C H6A .1447 -.0136 .1152 .094 Uiso calc R 1 . . H H6B .2317 -.0440 .1742 .094 Uiso calc R 1 . . H C7 .3324(15) -.0392(9) .0868(6) .122(6) Uani d . 1 . . C H7A .2925 -.0591 .0463 .147 Uiso calc R 1 . . H H7B .3802 -.0889 .1055 .147 Uiso calc R 1 . . H C8 .3933(9) .2119(10) .1308(6) .099(5) Uani d . 1 . . C H8A .3199 .2510 .1340 .149 Uiso calc R 1 . . H H8B .4439 .2285 .0932 .149 Uiso calc R 1 . . H H8C .4448 .2173 .1697 .149 Uiso calc R 1 . . H Cl1 .2729(2) .20436(17) .28580(12) .0534(7) Uani d . 1 . . Cl Cl2 .0000 .4174(2) .2500 .0549(10) Uani d S 1 . . Cl Cl3 .0000 .0296(2) .2500 .0483(9) Uani d S 1 . . Cl Cl4 .0481(2) .22807(16) .10777(11) .0457(6) Uani d . 1 . . Cl N1 .2014(6) .3738(4) .3710(3) .0338(18) Uani d . 1 . . N N2 .2508(8) .0859(6) .1524(3) .051(2) Uani d . 1 . . N O1 .0000 .2263(5) .2500 .0222(17) Uani d S 1 . . O S1 .3727(2) .42602(17) .45479(13) .0548(7) Uani d . 1 . . S S2 .4347(4) .0500(3) .07156(19) .1196(16) Uani d . 1 . . S Cu1 .09508(9) .29778(6) .31167(5) .0324(3) Uani d . 1 . . Cu Cu2 .12283(9) .15368(7) .20396(5) .0371(3) Uani d . 1 . . Cu 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 C1 .031(5) .042(5) .032(5) -.008(5) .007(5) -.009(5) C2 .049(6) .045(6) .057(7) -.008(5) .004(6) -.003(5) C3 .066(7) .052(7) .044(7) -.013(6) .005(6) -.015(5) C4 .043(6) .062(7) .056(7) .005(5) -.021(6) .001(5) C5 .029(6) .114(10) .046(7) .029(6) -.005(6) -.010(7) C6 .106(10) .067(8) .062(8) .048(7) -.016(8) -.015(6) C7 .190(16) .116(11) .062(9) .133(12) -.014(10) -.031(9) C8 .026(6) .190(16) .082(10) -.022(8) .015(6) -.017(10) Cl1 .0275(12) .0781(18) .0546(16) .0097(13) -.0077(11) -.0240(14) Cl2 .078(3) .0347(19) .052(2) .000 -.025(2) .000 Cl3 .045(2) .0370(19) .063(2) .000 -.0043(19) .000 Cl4 .0431(14) .0592(15) .0348(14) .0112(12) .0090(12) .0010(12) N1 .039(5) .033(4) .029(5) -.006(4) .001(4) -.005(3) N2 .043(5) .076(7) .034(5) .030(5) -.004(5) -.013(4) O1 .018(4) .037(4) .011(4) .000 .009(3) .000 S1 .0498(18) .0566(16) .0579(17) -.0109(13) -.0131(15) -.0107(13) S2 .091(3) .196(4) .071(3) .082(3) .019(2) -.019(3) Cu1 .0304(6) .0361(6) .0308(6) -.0037(5) -.0005(5) -.0018(5) Cu2 .0306(6) .0451(6) .0355(6) .0074(5) .0023(5) -.0064(5) 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 C1 N1 . 1.264(10) no C1 C4 . 1.487(11) no C1 S1 . 1.743(8) no C2 N1 . 1.460(10) no C2 C3 . 1.527(11) no C2 H2A . .9700 no C2 H2B . .9700 no C3 S1 . 1.812(10) no C3 H3A . .9700 no C3 H3B . .9700 no C4 H4A . .9600 no C4 H4B . .9600 no C4 H4C . .9600 no C5 N2 . 1.282(12) no C5 C8 . 1.458(16) no C5 S2 . 1.726(11) no C6 N2 . 1.448(12) no C6 C7 . 1.528(14) no C6 H6A . .9700 no C6 H6B . .9700 no C7 S2 . 1.728(16) no C7 H7A . .9700 no C7 H7B . .9700 no C8 H8A . .9600 no C8 H8B . .9600 no C8 H8C . .9600 no Cl1 Cu1 . 2.370(2) yes Cl1 Cu2 . 2.402(2) yes Cl2 Cu1 3 2.393(2) no Cl2 Cu1 . 2.393(2) yes Cl3 Cu2 3 2.434(3) no Cl3 Cu2 . 2.434(3) yes Cl4 Cu2 . 2.381(3) yes Cl4 Cu1 3 2.445(2) yes N1 Cu1 . 1.991(7) yes N2 Cu2 . 1.972(7) yes O1 Cu2 3 1.917(4) no O1 Cu2 . 1.917(4) yes O1 Cu1 . 1.920(4) yes O1 Cu1 3 1.920(4) no Cu1 Cl4 3 2.445(2) no _cod_database_code 2012450