#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000459.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_4000459 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm048640e _journal_year 2004 _chemical_formula_moiety 'C10 H8 N2 S' _chemical_formula_sum 'C10 H8 N2 S' _chemical_formula_weight 188.24 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 104.65(3) _cell_angle_beta 105.30(3) _cell_angle_gamma 98.33(3) _cell_formula_units_Z 2 _cell_length_a 5.6280(11) _cell_length_b 8.3590(17) _cell_length_c 10.300(2) _cell_measurement_reflns_used ? _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.28 _cell_measurement_theta_min 3.78 _cell_volume 440.39(15) _diffrn_ambient_temperature 120(2) _diffrn_measurement_device_type KappaCCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2091 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_min 3.78 _exptl_absorpt_coefficient_mu 0.314 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prisms _exptl_crystal_F_000 196 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 150 _refine_ls_number_reflns 2091 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0368 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0974 _refine_ls_wR_factor_ref 0.0999 _reflns_number_gt 1912 _reflns_number_total 2091 _reflns_threshold_expression >2sigma(I) _cod_database_code 4000459 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.51064(6) 0.30613(5) 0.06303(3) 0.01778(13) Uani 1 1 d . . . C21 C 0.7717(3) 0.31981(17) 0.21049(14) 0.0141(3) Uani 1 1 d . . . C31 C 1.0100(3) 0.42031(18) 0.23691(15) 0.0165(3) Uani 1 1 d . . . H31 H 1.039(4) 0.485(2) 0.173(2) 0.024(5) Uiso 1 1 d . . . C41 C 1.2032(3) 0.42713(18) 0.35613(15) 0.0177(3) Uani 1 1 d . . . H41 H 1.370(4) 0.495(3) 0.379(2) 0.025(5) Uiso 1 1 d . . . N51 N 1.1731(2) 0.34389(16) 0.44901(13) 0.0185(3) Uani 1 1 d . . . C61 C 0.9419(3) 0.25064(18) 0.42278(15) 0.0183(3) Uani 1 1 d . . . H61 H 0.921(4) 0.190(3) 0.489(2) 0.029(5) Uiso 1 1 d . . . C71 C 0.7359(3) 0.23438(17) 0.30588(15) 0.0160(3) Uani 1 1 d . . . H71 H 0.576(4) 0.168(3) 0.292(2) 0.026(5) Uiso 1 1 d . . . C22 C 0.6171(3) 0.22794(17) -0.08267(14) 0.0134(3) Uani 1 1 d . . . C32 C 0.8204(3) 0.14931(18) -0.07582(14) 0.0152(3) Uani 1 1 d . . . H32 H 0.917(4) 0.140(2) 0.007(2) 0.022(5) Uiso 1 1 d . . . C42 C 0.8786(3) 0.08692(18) -0.19910(15) 0.0166(3) Uani 1 1 d . . . H42 H 1.016(4) 0.037(2) -0.195(2) 0.021(5) Uiso 1 1 d . . . N52 N 0.7508(2) 0.09497(15) -0.32635(13) 0.0181(3) Uani 1 1 d . . . C62 C 0.5541(3) 0.16992(18) -0.33129(15) 0.0175(3) Uani 1 1 d . . . H62 H 0.466(4) 0.174(2) -0.421(2) 0.023(5) Uiso 1 1 d . . . C72 C 0.4818(3) 0.23877(18) -0.21378(15) 0.0160(3) Uani 1 1 d . . . H72 H 0.336(3) 0.293(2) -0.2255(19) 0.017(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.01404(19) 0.0261(2) 0.01255(19) 0.00457(14) 0.00291(13) 0.00725(14) C21 0.0137(6) 0.0148(6) 0.0113(6) 0.0019(5) 0.0022(5) 0.0034(5) C31 0.0166(6) 0.0173(6) 0.0149(6) 0.0057(5) 0.0043(5) 0.0017(5) C41 0.0164(7) 0.0161(6) 0.0175(7) 0.0039(5) 0.0028(5) 0.0010(5) N51 0.0206(6) 0.0183(6) 0.0141(6) 0.0040(5) 0.0017(5) 0.0050(5) C61 0.0237(7) 0.0185(7) 0.0143(6) 0.0069(5) 0.0059(5) 0.0063(5) C71 0.0167(7) 0.0152(6) 0.0157(6) 0.0038(5) 0.0063(5) 0.0021(5) C22 0.0131(6) 0.0124(6) 0.0128(6) 0.0032(5) 0.0029(5) 0.0010(5) C32 0.0144(6) 0.0173(6) 0.0121(6) 0.0049(5) 0.0009(5) 0.0037(5) C42 0.0152(6) 0.0171(6) 0.0170(7) 0.0044(5) 0.0046(5) 0.0041(5) N52 0.0216(6) 0.0177(6) 0.0136(6) 0.0043(5) 0.0050(5) 0.0017(5) C62 0.0213(7) 0.0162(7) 0.0122(6) 0.0051(5) 0.0013(5) 0.0011(5) C72 0.0151(6) 0.0150(6) 0.0152(6) 0.0051(5) 0.0004(5) 0.0025(5)