#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000017.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_4000017 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _chemical_formula_weight 1304.41 _chemical_formula_sum 'C22 H16 Ag N2 S8 Se8' _[local]_cod_chemical_formula_sum_orig 'C22 H16 Ag N2 S8 Se8 ' _symmetry_cell_setting monoclinic _cell_length_a 10.802(6) _cell_length_b 34.644(6) _cell_length_c 4.981(8) _cell_angle_alpha 90 _cell_angle_beta 117.44(5) _cell_angle_gamma 90 _cell_volume 1654(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.9 _cell_measurement_theta_max 14.7 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,-z' _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.125 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.013 _exptl_crystal_density_diffrn 2.618 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1218.00 _exptl_absorpt_coefficient_mu 9.937 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.655 _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_% -0.83 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 1 1 -3 -1 1 -4 0 0 _diffrn_reflns_number 2564 _reflns_number_total 2452 _reflns_number_observed 923 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.075 _diffrn_reflns_av_sigmaI/netI 0.171 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 29.98 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.04236 _diffrn_orient_matrix_UB_12 0.01674 _diffrn_orient_matrix_UB_13 0.09943 _diffrn_orient_matrix_UB_21 -0.05378 _diffrn_orient_matrix_UB_22 0.01422 _diffrn_orient_matrix_UB_23 -0.19449 _diffrn_orient_matrix_UB_31 -0.07871 _diffrn_orient_matrix_UB_32 -0.01873 _diffrn_orient_matrix_UB_33 -0.05877 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 Ag 0.0000 0.7500 0.0000 0.062(1) Uani d . 0.50 S Se3 0.6285 0.5718(2) 0.83105(7) 0.0343(6) Uani d . 1.00 S Se3' 1.1286 0.4272 1.4271(3) 0.0360(7) Uani d . 1.00 S Se4 0.6297 0.4739 0.8269 0.0339(6) Uani d . 1.0000(2) S Se4' 1.1296(2) 0.5249 1.4312 0.0365(6) Uani d . 1.0000(5) S S11 0.6427(5) 0.6603(2) 0.8617 0.050(2) Uani d . 1.0000(1) S S11' 1.1432(2) 0.341(2) 1.4322(4) 0.043(2) Uani d . 1.000(5) . S12 0.646(5) 0.3880(2) 0.859(2) 0.038(2) Uani d . 1.00000(5) . S12' 1.14530(5) 0.614(4) 1.4265(2) 0.043(2) Uani d . 1.0000(8) . N 0.2331(9) 0.75206(5) 0.758(5) 0.074(8) Uani d . 1.000(1) . C 0.144(4) 0.754(4) 0.4456(2) 0.10(1) Uani d . 1.0000(9) . C1 0.5000(10) 0.539(6) 0.500(6) 0.03(1) Uani d . 0.500(3) . C1' 1.0000 0.4591(9) 1.5000 0.04(1) Uani d . 0.50 S C2 0.5000 0.5023 0.5000(8) 0.04(1) Uani d . 0.50 S C2' 1.0000 0.4965 1.5000 0.04(1) Uani d . 0.50 S C5 0.5487 0.6220 0.6314 0.038(8) Uani d . 1.00 S C5' 1.0562 0.3791 1.4765 0.025(6) Uani d . 1.000(9) S C6 0.561(6) 0.426(1) 0.6513 0.033(7) Uani d . 1.0000(6) S C6' 1.0523(5) 0.574(5) 1.481(1) 0.025(6) Uani d . 1.00(1) . C13 0.55(2) 0.7026(6) 0.667(6) 0.060(10) Uani d . 1.0000(2) . C13' 1.0193(2) 0.30(1) 1.3878(6) 0.06(1) Uani d . 1.000(3) . C14 0.522(5) 0.3469(3) 0.66(2) 0.036(7) Uani d . 1.000(5) . C14' 1.036(6) 0.654(5) 1.4016(2) 0.041(8) Uani d . 1.0000(7) . H1 0.5031 0.7140 0.7911 0.0507 Uiso calc . 1.00 . H2 0.6352 0.7225 0.6841 0.0507 Uiso calc . 1.00 . H5 0.5742 0.3199 0.7557 0.0507 Uiso calc . 1.00 . H6 0.4314 0.3496 0.6975 0.0507 Uiso calc . 1.00 . H11 1.1006 0.6794 1.4579 0.0507 Uiso calc . 1.00 . H12 0.9562 0.6556 1.1696 0.0507 Uiso calc . 1.00 . H15 0.9272 0.3039 1.1730 0.0507 Uiso calc . 1.00 . H16 1.0690 0.2734 1.3919 0.0507 Uiso calc . 1.00 .