#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000014.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_4000014 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _chemical_formula_weight 1527.67 _chemical_formula_sum 'C24 H16 N4 Rb S12 Se8 Zn' _[local]_cod_chemical_formula_sum_orig 'C24 H16 N4 Rb 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 10.137(5) _cell_length_b 44.006(4) _cell_length_c 4.709(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2100(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 11 _cell_measurement_theta_min 8.1 _cell_measurement_theta_max 12.1 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 0.225 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.013 _exptl_crystal_density_diffrn 2.415 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1438.00 _exptl_absorpt_coefficient_mu 9.291 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.637 _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_% -0.96 _diffrn_reflns_number 1746 _reflns_number_total 1746 _reflns_number_observed 262 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.477 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 61 _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 0.08728 _diffrn_orient_matrix_UB_12 -0.00610 _diffrn_orient_matrix_UB_13 0.08086 _diffrn_orient_matrix_UB_21 0.04051 _diffrn_orient_matrix_UB_22 0.01899 _diffrn_orient_matrix_UB_23 -0.07748 _diffrn_orient_matrix_UB_31 -0.02172 _diffrn_orient_matrix_UB_32 0.01089 _diffrn_orient_matrix_UB_33 0.18045 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 Rb 0.5000 0.0000 0.0000 0.057(9) Uani d . 0.25 S Se3 0.626(1) 0.6931(3) 0.313(3) 0.065(4) Uani d . 1.00 . Se5 0.627(1) 0.7699(3) 0.312(3) 0.055(4) Uani d . 1.00 . Zn 0.0000 0.0000 0.0000 0.047(10) Uani d . 0.25 S S1 0.644(3) 0.6249(6) 0.285(8) 0.07(1) Uani d . 1.00 . S7 0.650(3) 0.8402(4) 0.284(6) 0.025(8) Uani d . 1.00 . S50 0.332(3) 0.0512(6) 0.516(10) 0.06(1) Uani d . 1.00 . N52 0.116(9) 0.026(2) 0.24(2) 0.05(3) Uani d . 1.00 . C1 0.552(9) 0.592(2) 0.41(2) 0.04(5) Uani d . 1.00 . C3 0.548(9) 0.654(2) 0.43(3) 0.02(5) Uani d . 1.00 . C5 0.5000 0.717(3) 0.5000 0.03(5) Uani d . 0.50 S C6 0.5000 0.748(3) 0.5000 0.04(6) Uani d . 0.50 S C7 0.556(9) 0.807(2) 0.41(2) 0.04(5) Uani d . 1.00 . C9 0.52(2) 0.869(2) 0.35(2) 0.06(4) Uani d . 1.00 . C51 0.208(9) 0.036(2) 0.33(3) 0.04(4) Uani d . 1.00 . H1 0.514(3) 0.5819(4) 0.215(6) 0.051(8) Uiso calc . 1.00 . H2 0.625(3) 0.5774(4) 0.500(6) 0.051(8) Uiso calc . 1.00 . H5 0.550(3) 0.8912(4) 0.286(6) 0.051(8) Uiso calc . 1.00 . H6 0.430(3) 0.8630(4) 0.226(6) 0.051(8) Uiso calc . 1.00 . _cod_database_code 4000014