#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005001.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_2005001 _publ_section_title ; Bis(2-amino-4-chloromethylthiazolium) Tetrachlorocuprate (1) at 200 and 100K and Bis(2-amino-4-methylthiazolium) Tetrachlorocuprate at 100K ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 1412 _journal_page_last 1415 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '(C4 H6 Cl N2 S)2 [Cu Cl4]' _chemical_formula_moiety '2(C4 H6 Cl1 N2 S1 +), Cu1 Cl4 2-' _chemical_formula_sum 'C8 H12 Cl6 Cu N4 S2' _chemical_formula_weight 504.58 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.85(3) _cell_angle_beta 80.76(2) _cell_angle_gamma 84.79(2) _cell_formula_units_Z 2 _cell_length_a 8.233(2) _cell_length_b 10.953(2) _cell_length_c 11.636(7) _cell_measurement_temperature 200(2) _cell_volume 929.4(6) _exptl_crystal_density_diffrn 1.803 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2005001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Cu 1 0.29886(3) 0.21857(3) 0.69685(3) 0.0348(1) Cl(1) 1 0.06357(8) 0.10135(6) 0.77644(7) 0.0473(2) Cl(2) 1 0.43449(8) 0.38281(6) 0.70605(7) 0.0499(2) Cl(3) 1 0.22969(9) 0.34089(7) 0.49880(6) 0.0507(2) Cl(4) 1 0.47068(9) 0.04776(6) 0.79902(8) 0.0548(2) Cl(5) 1 0.09986(12) 0.23710(8) 1.22579(8) 0.0641(2) S(1) 1 -0.14784(11) 0.42002(7) 0.81560(7) 0.0563(2) N(11) 1 -0.0939(3) 0.2050(2) 1.0124(2) 0.0388(4) H11 1 -0.0963(93) 0.1356(69) 1.0597(65) 0.178(9) N(12) 1 -0.3332(3) 0.1974(3) 0.9309(3) 0.0594(7) H12 1 -0.4560(3) 0.2145(3) 0.9705(3) 0.178(9) H13 1 -0.3394(3) 0.1482(3) 0.8694(3) 0.178(9) C(14) 1 0.1701(4) 0.2372(4) 1.0714(4) 0.0638(8) H15 1 0.2072(4) 0.1353(4) 1.0850(4) 0.178(9) H16 1 0.2737(4) 0.3032(4) 1.0252(4) 0.178(9) C(12) 1 0.0388(3) 0.2866(3) 0.9879(3) 0.0455(6) C(13) 1 -0.2015(3) 0.2594(2) 0.9282(2) 0.0413(5) C(11) 1 0.0293(4) 0.4057(3) 0.8853(3) 0.0562(7) H14 1 0.1055(4) 0.4940(3) 0.8373(3) 0.178(9) Cl(6) 1 0.5742(2) 0.36889(12) 0.14253(10) 0.0839(3) S(2) 1 0.84805(10) 0.10028(7) 0.53857(8) 0.0549(2) N(21) 1 0.6586(3) 0.2983(2) 0.4284(2) 0.0389(4) H21 1 0.5912(89) 0.3876(71) 0.3957(68) 0.178(9) N(22) 1 0.8209(3) 0.3360(3) 0.5573(3) 0.0535(6) H22 1 0.7791(3) 0.3243(3) 0.6542(3) 0.178(9) H23 1 0.9310(3) 0.3951(3) 0.5195(3) 0.178(9) C(24) 1 0.5090(4) 0.2297(4) 0.2970(4) 0.0650(9) H25 1 0.4950(4) 0.1399(4) 0.2839(4) 0.178(9) H26 1 0.3926(4) 0.2571(4) 0.3380(4) 0.178(9) C(22) 1 0.6311(3) 0.2016(3) 0.3861(3) 0.0452(6) C(23) 1 0.7726(3) 0.2614(2) 0.5073(2) 0.0361(5) C(21) 1 0.7229(4) 0.0901(3) 0.4365(3) 0.0553(7) H24 1 0.7372(4) -0.0036(3) 0.4265(3) 0.178(9)