#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005899.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_2005899 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 58 _journal_page_last 60 _publ_section_title ; Bis{\m-chloro-[2(3H)-benzothiazolethione](triphenylphosphine)copper(I)} Dihydrate ; _chemical_formula_moiety '[Cu2 Cl2 (C7 H5 N S2)2 (C18 H15 P)2], 2H2 O' _chemical_formula_sum 'C25 H22 Cl Cu N O P S2 ' _chemical_formula_weight 1093.10 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 17.133(3) _cell_length_b 13.714(1) _cell_length_c 10.776(1) _cell_angle_alpha 90 _cell_angle_beta 98.60(1) _cell_angle_gamma 90 _cell_volume 2503.6(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.450 _cell_measurement_temperature 292.7 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 1.00 0.44377(7) -0.09048(7) 0.0484(1) 0.0570(4) Cl1 1.00 0.5684(1) -0.0037(1) 0.1408(2) 0.0503(5) S1 1.00 0.3455(2) -0.0541(2) 0.1655(2) 0.0719(8) S2 1.00 0.2082(2) 0.0799(2) 0.1624(2) 0.0761(8) P1 1.00 0.4699(1) -0.2493(1) 0.0329(2) 0.0436(5) O1 1.00 0.0423(4) -0.4201(4) -0.0342(6) 0.093(2) N1 1.00 0.2994(4) 0.0893(4) -0.0003(6) 0.055(2) C11 1.00 0.3845(5) -0.3233(4) -0.0324(6) 0.047(2) C12 1.00 0.3149(6) -0.3110(6) 0.0219(8) 0.067(3) C13 1.00 0.2502(5) -0.3698(7) -0.0160(10) 0.076(3) C14 1.00 0.2522(6) -0.4381(6) -0.1094(10) 0.073(3) C15 1.00 0.3182(7) -0.4484(6) -0.1628(8) 0.071(3) C16 1.00 0.3865(5) -0.3922(5) -0.1250(7) 0.058(3) C21 1.00 0.5437(4) -0.2786(4) -0.0669(6) 0.047(2) C22 1.00 0.5470(5) -0.2224(6) -0.1726(7) 0.067(3) C23 1.00 0.6019(7) -0.2425(7) -0.2516(8) 0.087(4) C24 1.00 0.6544(6) -0.3181(6) -0.2252(8) 0.069(3) C25 1.00 0.6528(6) -0.3717(6) -0.1229(8) 0.067(3) C26 1.00 0.5987(5) -0.3548(5) -0.0412(7) 0.055(3) C31 1.00 0.5055(5) -0.3132(4) 0.1791(6) 0.045(2) C32 1.00 0.4786(5) -0.4067(5) 0.2064(7) 0.057(2) C33 1.00 0.5095(6) -0.4524(6) 0.3184(8) 0.067(3) C34 1.00 0.5658(6) -0.4071(7) 0.4023(8) 0.079(3) C35 1.00 0.5925(7) -0.3146(7) 0.3768(8) 0.088(4) C36 1.00 0.5611(6) -0.2680(6) 0.2667(7) 0.068(3) C41 1.00 0.1898(6) 0.1689(6) 0.0460(9) 0.069(3) C42 1.00 0.1291(6) 0.2382(8) 0.031(1) 0.100(4) C43 1.00 0.1279(8) 0.3010(8) -0.073(1) 0.106(5) C44 1.00 0.1843(7) 0.2957(7) -0.1538(10) 0.086(4) C45 1.00 0.2444(5) 0.2277(5) -0.1344(8) 0.068(3) C46 1.00 0.2456(5) 0.1649(5) -0.0353(8) 0.058(3) C47 1.00 0.2895(5) 0.0379(5) 0.0993(7) 0.056(3) H1 1.00 0.3349 0.0686 -0.0608 0.0887 H12 1.00 0.3127 -0.2477 0.0856 0.0887 H13 1.00 0.1904 -0.3624 0.0309 0.0887 H14 1.00 0.1997 -0.4708 -0.1388 0.0887 H15 1.00 0.3207 -0.5106 -0.2271 0.0887 H16 1.00 0.4463 -0.3970 -0.1827 0.0887 H22 1.00 0.5126 -0.1661 -0.1870 0.0887 H23 1.00 0.5918 -0.2028 -0.3339 0.0887 H24 1.00 0.7021 -0.3331 -0.2940 0.0887 H25 1.00 0.6856 -0.4294 -0.1052 0.0887 H26 1.00 0.5918 -0.4076 0.0285 0.0887 H32 1.00 0.4449 -0.4365 0.1243 0.0887 H33 1.00 0.4861 -0.5249 0.3378 0.0887 H34 1.00 0.5915 -0.4458 0.4814 0.0887 H35 1.00 0.6295 -0.2790 0.4519 0.0887 H36 1.00 0.5885 -0.1986 0.2521 0.0887 H42 1.00 0.0730 0.2411 0.0807 0.0887 H43 1.00 0.0846 0.3649 -0.0896 0.0887 H44 1.00 0.1818 0.3480 -0.2400 0.0887 H45 1.00 0.2942 0.2141 -0.1926 0.0887