#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000461.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_4000461 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C5 H4 N S' _chemical_formula_weight 110.15 _symmetry_cell_setting orthorhombic _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _[local]_cod_cif_authors_sg_H-M 'P ?' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-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' _cell_length_a 6.5200(13) _cell_length_b 8.6630(17) _cell_length_c 17.359(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 980.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 456 _exptl_absorpt_coefficient_mu 0.499 _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 690 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0253 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.91 _diffrn_reflns_theta_max 27.86 _reflns_number_total 690 _reflns_number_gt 633 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.6745P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.10(14) _refine_ls_number_reflns 690 _refine_ls_number_parameters 80 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0327 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0657 _refine_ls_wR_factor_gt 0.0637 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.032 _refine_ls_shift/su_mean 0.003 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 0.85051(9) 0.70187(6) 0.76706(3) 0.02082(16) Uani 1 1 d . . . C2 C 0.8360(4) 0.5537(2) 0.83804(12) 0.0195(4) Uani 1 1 d . . . C3 C 0.6424(4) 0.5107(3) 0.86217(14) 0.0237(5) Uani 1 1 d . . . H3 H 0.518(5) 0.550(3) 0.842(2) 0.051(11) Uiso 1 1 d . . . C4 C 0.6248(4) 0.3965(3) 0.91806(14) 0.0264(5) Uani 1 1 d . . . H4 H 0.486(5) 0.365(3) 0.9348(17) 0.024(7) Uiso 1 1 d . . . N5 N 0.7847(3) 0.3250(2) 0.95046(12) 0.0262(5) Uani 1 1 d . . . C6 C 0.9712(4) 0.3693(3) 0.92669(16) 0.0260(5) Uani 1 1 d . . . H6 H 1.085(5) 0.325(3) 0.9517(18) 0.037(8) Uiso 1 1 d . . . C7 C 1.0055(4) 0.4825(3) 0.87111(16) 0.0243(5) Uani 1 1 d . . . H7 H 1.136(5) 0.512(3) 0.8576(15) 0.021(7) 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 0.0200(3) 0.0208(2) 0.0217(3) 0.0007(2) 0.0012(2) 0.0025(2) C2 0.0231(11) 0.0183(9) 0.0172(9) -0.0032(8) 0.0004(9) 0.0004(10) C3 0.0191(10) 0.0281(11) 0.0238(11) -0.0013(9) -0.0004(10) -0.0013(12) C4 0.0245(12) 0.0288(11) 0.0258(12) -0.0006(9) 0.0009(10) -0.0060(11) N5 0.0282(10) 0.0251(11) 0.0253(10) 0.0006(8) 0.0018(9) -0.0049(8) C6 0.0244(13) 0.0255(11) 0.0282(14) 0.0036(11) -0.0006(10) 0.0034(10) C7 0.0208(10) 0.0237(11) 0.0285(14) 0.0026(11) 0.0020(9) 0.0010(10)