#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000046.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_4000046 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C23 H12 N4 O2 S8' _[local]_cod_chemical_formula_sum_orig 'C23 H12 N4 O2 S8 ' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _cell_length_a 8.0813(4) _cell_length_b 24.418(3) _cell_length_c 6.707(2) _cell_angle_alpha 90.35(2) _cell_angle_beta 105.766(13) _cell_angle_gamma 95.495(8) _cell_volume 1267.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 22.5 _cell_measurement_theta_max 37.8 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.658 _exptl_crystal_density_meas ? _chemical_formula_weight 632.85 _exptl_crystal_F_000 644.00 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_type PSI _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'CAD4' _diffrn_measurement_method 'theta/2theta' _diffrn_standards_number 3 _diffrn_standards_decay_% -3.53 _diffrn_reflns_number 7971 _reflns_number_total 7392 _reflns_number_gt 3449 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.02703 _diffrn_reflns_av_sigmaI/netI 0.090 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.12226 _diffrn_orient_matrix_UB_12 0.00049 _diffrn_orient_matrix_UB_13 0.00555 _diffrn_orient_matrix_UB_21 -0.03242 _diffrn_orient_matrix_UB_22 -0.03550 _diffrn_orient_matrix_UB_23 -0.08278 _diffrn_orient_matrix_UB_31 0.02654 _diffrn_orient_matrix_UB_32 -0.02083 _diffrn_orient_matrix_UB_33 0.13093 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom S(1) 1.11582(10) 0.64285(4) 0.8439(1) 0.0704(3) 1.000 . Uani d ? S(2) 0.97347(11) 0.62426(4) 1.20436(12) 0.0694(3) 1.000 . Uani d ? S(3) 0.88319(9) 0.54273(3) 0.61524(11) 0.0523(2) 1.000 . Uani d ? S(4) 0.74076(10) 0.52400(3) 0.97353(11) 0.0563(3) 1.000 . Uani d ? S(5) 0.65958(9) 0.43207(3) 0.38750(11) 0.0434(2) 1.000 . Uani d ? S(6) 0.51516(10) 0.41465(3) 0.74497(12) 0.0539(3) 1.000 . Uani d ? S(7) 0.45029(9) 0.32479(3) 0.17569(11) 0.0468(2) 1.000 . Uani d ? S(8) 0.30765(10) 0.30833(3) 0.53712(13) 0.0614(3) 1.000 . Uani d ? O(1) 0.6670(2) 0.26132(8) 0.5315(3) 0.0635(7) 1.000 . Uani d ? O(2) 0.5320(2) 0.20201(8) 0.2622(3) 0.0719(7) 1.000 . Uani d ? N(1) 0.6156(3) 0.12422(11) 0.8602(4) 0.0802(11) 1.000 . Uani d ? N(2) 0.1857(3) 0.22196(10) 0.8635(4) 0.0603(9) 1.000 . Uani d ? N(3) -0.0882(3) -0.16093(10) 0.6857(4) 0.0641(9) 1.000 . Uani d ? N(4) -0.4973(3) -0.05719(11) 0.6617(4) 0.0717(10) 1.000 . Uani d ? C(1) 1.0670(4) 0.6754(1) 1.0621(6) 0.0731(12) 1.000 . Uani d ? C(2) 0.9541(3) 0.58940(11) 0.8240(4) 0.0482(9) 1.000 . Uani d ? C(3) 0.8910(3) 0.58011(11) 0.9874(4) 0.0478(9) 1.000 . Uani d ? C(4) 0.7467(3) 0.50115(11) 0.7274(4) 0.0420(8) 1.000 . Uani d ? C(5) 0.6499(3) 0.45595(11) 0.6307(4) 0.0418(8) 1.000 . Uani d ? C(6) 0.5183(3) 0.37348(10) 0.3812(4) 0.0397(8) 1.000 . Uani d ? C(7) 0.4541(3) 0.36569(10) 0.5436(4) 0.0452(9) 1.000 . Uani d ? C(8) 0.3740(3) 0.27357(11) 0.3358(4) 0.0467(9) 1.000 . Uani d ? C(9) 0.5069(4) 0.23366(12) 0.4248(5) 0.0548(10) 1.000 . Uani d ? C(10) 0.7922(4) 0.2288(2) 0.4920(7) 0.081(1) 1.000 . Uani d ? C(11) 0.7111(6) 0.1949(2) 0.3158(10) 0.120(2) 1.000 . Uani d ? C(12) 0.4745(4) 0.12599(12) 0.8538(4) 0.0542(10) 1.000 . Uani d ? C(13) 0.2366(3) 0.18070(12) 0.8514(4) 0.0455(9) 1.000 . Uani d ? C(14) 0.2948(3) 0.12803(11) 0.8381(4) 0.0439(8) 1.000 . Uani d ? C(15) 0.1811(3) 0.08012(10) 0.8067(4) 0.0384(8) 1.000 . Uani d ? C(16) 0.2364(3) 0.02646(11) 0.8005(4) 0.0410(8) 1.000 . Uani d ? C(17) -0.0010(3) 0.08275(11) 0.7794(4) 0.0423(8) 1.000 . Uani d ? C(18) 0.1254(4) -0.01897(11) 0.7691(4) 0.0421(8) 1.000 . Uani d ? C(19) -0.1120(3) 0.03735(12) 0.7450(4) 0.0429(8) 1.000 . Uani d ? C(20) -0.0571(3) -0.01630(10) 0.7387(4) 0.0389(8) 1.000 . Uani d ? C(21) -0.1735(3) -0.06306(11) 0.7076(4) 0.0424(8) 1.000 . Uani d ? C(22) -0.1235(3) -0.11704(12) 0.6963(4) 0.0443(9) 1.000 . Uani d ? C(23) -0.3542(4) -0.05975(11) 0.6813(4) 0.0497(9) 1.000 . Uani d ? H(1) 1.176(3) 0.6916(10) 1.151(4) 0.051 1.000 . Uiso d ? H(1) 0.983(3) 0.7024(10) 1.012(4) 0.051 1.000 . Uiso d ? H(8) 0.269(3) 0.2537(10) 0.236(4) 0.051 1.000 . Uiso d ? H(9) 0.461(3) 0.2077(10) 0.522(4) 0.051 1.000 . Uiso d ? H(10) 0.826(3) 0.2068(10) 0.627(4) 0.051 1.000 . Uiso d ? H(10) 0.871(3) 0.2534(11) 0.481(4) 0.051 1.000 . Uiso d ? H(11) 0.744(3) 0.1784(12) 0.192(4) 0.051 1.000 . Uiso d ? H(11) 0.710(4) 0.1661(11) 0.333(6) 0.051 1.000 . Uiso d ? H(16) 0.355(3) 0.0240(10) 0.826(4) 0.051 1.000 . Uiso d ? H(17) -0.038(3) 0.1179(10) 0.769(4) 0.051 1.000 . Uiso d ? H(18) 0.158(3) -0.0512(10) 0.770(4) 0.051 1.000 . Uiso d ? H(19) -0.226(3) 0.0391(10) 0.715(4) 0.051 1.000 . Uiso d ? _cod_database_code 4000046