#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000016.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_4000016 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _chemical_formula_weight 1575.10 _chemical_formula_sum 'C24 H16 Cs N4 S12 Se8 Zn' _[local]_cod_chemical_formula_sum_orig 'C24 H16 Cs N4 S12 Se8 Zn ' _chemical_formula_moiety 'C24 H16 Cs N4 S12 Se8 Zn ' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I 2 2 2' _symmetry_Int_Tables_number 23 _cell_length_a 9.818(6) _cell_length_b 44.130(5) _cell_length_c 4.906(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2125(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 8.0 _cell_measurement_theta_max 14.0 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2-x,1/2+y,1/2-z' _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.425 _exptl_crystal_size_mid 0.025 _exptl_crystal_size_min 0.013 _exptl_crystal_density_diffrn 2.460 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1474.00 _exptl_absorpt_coefficient_mu 8.889 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.953 _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method w-2q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.15 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -1 -1 1 -13 0 3 -13 0 _diffrn_reflns_number 1826 _reflns_number_total 1826 _reflns_number_observed 632 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.218 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 62 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00902 _diffrn_orient_matrix_UB_12 -0.01390 _diffrn_orient_matrix_UB_13 -0.15999 _diffrn_orient_matrix_UB_21 0.10085 _diffrn_orient_matrix_UB_22 -0.00070 _diffrn_orient_matrix_UB_23 0.02770 _diffrn_orient_matrix_UB_31 -0.01096 _diffrn_orient_matrix_UB_32 -0.01789 _diffrn_orient_matrix_UB_33 0.12320 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Cs 0.5000 0.0000 0.0000 0.055(1) Uani d . 0.25 S Se3 0.6271(3) 0.69307(6) 0.3028(8) 0.0435(9) Uani d . 1.00 . Se5 0.6282(3) 0.76981(6) 0.3048(6) 0.0372(8) Uani d . 1.00 . Zn 0.0000 0.0000 0.0000 0.048(3) Uani d . 0.25 S S1 0.6445(9) 0.6248(1) 0.285(2) 0.050(3) Uani d . 1.00 . S7 0.6435(7) 0.8391(1) 0.282(2) 0.029(2) Uani d . 1.00 . S50 0.3226(8) 0.0531(2) 0.530(3) 0.060(3) Uani d . 1.00 . N52 0.112(3) 0.0260(5) 0.221(6) 0.065(9) Uani d . 1.00 . C1 0.537(5) 0.5935(6) 0.395(7) 0.09(2) Uani d . 1.00 . C3 0.556(2) 0.6553(5) 0.422(6) 0.026(9) Uani d . 1.00 . C5 0.5000 0.7170(7) 0.5000 0.05(1) Uani d . 0.50 S C6 0.5000 0.7475(6) 0.5000 0.011(9) Uani d . 0.50 S C7 0.554(2) 0.8067(5) 0.422(6) 0.04(1) Uani d . 1.00 . C9 0.522(4) 0.8714(4) 0.354(5) 0.026(8) Uani d . 1.00 . C51 0.198(3) 0.0365(5) 0.329(7) 0.04(1) Uani d . 1.00 . H1 0.4688 0.5891 0.2271 0.0507 Uiso calc . 1.00 . H2 0.6051 0.5744 0.4203 0.0507 Uiso calc . 1.00 . H5 0.5720 0.8926 0.3090 0.0507 Uiso calc . 1.00 . H6 0.4331 0.8691 0.2256 0.0507 Uiso calc . 1.00 .