#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000139.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_4000139 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_name_systematic ; copper antimony sulfide ; _chemical_formula_sum ' C2 H6 Sb6 Cu1 S10 N1 ' _chemical_formula_moiety ' C2 H6 Sb6 Cu1 S10 N1 ' _chemical_formula_weight 1158.72 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 11.2578(4) _cell_length_b 12.5259(5) _cell_length_c 13.9390(7) _cell_angle_alpha 90 _cell_angle_beta 102.4453(34) _cell_angle_gamma 90 _cell_volume 1919.41 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 21.01 _cell_measurement_theta_max 25.46 _cell_measurement_temperature 298K _cell_formula_units_Z 4 _exptl_crystal_description ' box ' _exptl_crystal_colour ' black' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 4.01 _exptl_crystal_density_meas ? _exptl_crystal_F_000 2065.76 _exptl_absorpt_coefficient_mu 10.51 _exptl_absorpt_correction_type NONE _diffrn_ambient_temperature 298K _diffrn_reflns_number 6529 _reflns_number_total 3515 _diffrn_reflns_av_R_equivalents 0.02 _reflns_number_observed 3048 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 26.05 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -13 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -1.98 _refine_diff_density_max 1.16 _refine_ls_number_reflns 3048 _refine_ls_number_parameters 199 _refine_ls_R_factor_obs 0.0240 _refine_ls_wR_factor_obs 0.0310 _refine_ls_goodness_of_fit_obs 0.9152 _refine_ls_shift/esd_max 0.012889 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type SB1 0.15547(3) 0.87438(2) 0.67978(2) 0.0148 1.0000 Uani SB2 0.13522(3) 0.98330(2) 1.11671(2) 0.0157 1.0000 Uani SB3 -0.12680(3) 0.75829(2) 0.72229(2) 0.0155 1.0000 Uani SB4 0.14539(3) 0.71891(2) 0.42617(2) 0.0142 1.0000 Uani SB5 0.36081(3) 0.89501(2) 0.96690(2) 0.0138 1.0000 Uani SB6 0.13535(2) 1.13314(2) 0.83098(2) 0.0134 1.0000 Uani CU1 -0.05064(6) 0.90539(5) 0.46231(4) 0.0262 1.0000 Uani S1 -0.1551(1) 0.95311(8) 0.71444(7) 0.0162 1.0000 Uani S2 -0.1572(1) 0.78598(8) 0.53990(7) 0.0167 1.0000 Uani S3 0.1559(1) 0.90784(8) 0.49737(7) 0.0144 1.0000 Uani S4 0.1497(1) 0.90606(8) 0.89251(7) 0.0155 1.0000 Uani S5 0.35661(9) 0.98156(7) 1.12828(7) 0.0128 1.0000 Uani S6 0.3630(1) 0.69640(8) 0.44638(8) 0.0154 1.0000 Uani S7 0.1963(1) 1.07082(8) 0.67933(7) 0.0142 1.0000 Uani S8 -0.3390(1) 0.71105(8) 0.71043(8) 0.0172 1.0000 Uani S9 0.3696(1) 0.82717(8) 0.72935(8) 0.0168 1.0000 Uani S10 0.14651(9) 0.64210(8) 0.59575(7) 0.0129 1.0000 Uani N1 0.0352(5) 0.5899(4) 1.0624(4) 0.0320 1.0000 Uani C1 0.0272(6) 0.4813(5) 1.1032(4) 0.0368 1.0000 Uani C2 0.0649(5) 0.5846(4) 0.9644(4) 0.0297 1.0000 Uani H11 0.1001 0.6311 1.1077 0.0372 1.0000 Uiso H12 -0.0447 0.6269 1.0568 0.0372 1.0000 Uiso H21 0.0034 0.4873 1.1681 0.0305 1.0000 Uiso H22 0.1085 0.4458 1.1125 0.0305 1.0000 Uiso H23 0.0652 0.6584 0.9371 0.0372 1.0000 Uiso H24 0.1471 0.5518 0.9705 0.0372 1.0000 Uiso