#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100422.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_2100422 _publ_contact_author_name 'Stephen A. Moggach' _journal_coeditor_code BS5023 _journal_date_accepted 2005-11-22 _journal_date_recd_electronic 2005-09-20 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 296 _journal_page_last 309 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C3 H7 N1 O2 S1' _chemical_formula_sum 'C3 H7 N1 O2 S1' _chemical_formula_weight 121.16 _chemical_melting_point ? _chemical_name_systematic ? _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'As Cysteine-III at 2.6 GPa' _audit_creation_method CRYSTALS_ver_12.82 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.9981(8) _cell_length_b 10.2976(15) _cell_length_c 5.2840(3) _cell_measurement_reflns_used 736 _cell_measurement_temperature 293 _cell_measurement_theta_max 46 _cell_measurement_theta_min 6 _cell_volume 435.20(8) _computing_cell_refinement 'SAINT ' _computing_data_collection 'SMART ' _computing_data_reduction 'SAINT ' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution ? _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.644 _diffrn_measured_fraction_theta_max 0.570 _diffrn_measurement_device_type 'Bruker SMART' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1240 _diffrn_reflns_theta_full 17.626 _diffrn_reflns_theta_max 23.192 _diffrn_reflns_theta_min 3.225 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.602 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS ' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.849 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.26 _refine_diff_density_min -0.24 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0865 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 367 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0402 _refine_ls_shift/su_max 0.000095 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.57P] where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0980 _refine_ls_wR_factor_gt 0.0950 _refine_ls_wR_factor_ref 0.0980 _reflns_number_gt 335 _reflns_number_total 367 _reflns_threshold_expression I>2.00u(I) loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 loop_ _atom_site_type_symbol _atom_site_label _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_disorder_assembly _atom_site_disorder_group S S1 0.4035(2) 0.9724(2) 0.9197(3) 0.0266 Uani 1.0000 . . C C1 0.4673(7) 0.9182(7) 0.6093(9) 0.0211(17) Uiso 1.0000 . . C C2 0.6067(6) 0.8182(6) 0.6136(8) 0.0168(15) Uiso 1.0000 . . C C3 0.6575(7) 0.7923(7) 0.3390(8) 0.0202(17) Uiso 1.0000 . . N N1 0.7525(5) 0.8742(6) 0.7503(9) 0.0194(13) Uiso 1.0000 . . O O1 0.5704(5) 0.7166(5) 0.2128(7) 0.0231(11) Uiso 1.0000 . . O O2 0.7811(5) 0.8535(5) 0.2577(7) 0.0199(11) Uiso 1.0000 . . H H5 0.8356 0.8151 0.7541 0.0236 Uiso 1.0000 . . H H6 0.7874 0.9460 0.6708 0.0236 Uiso 1.0000 . . H H7 0.7221 0.8938 0.9100 0.0236 Uiso 1.0000 . . H H3 0.5062 0.9957 0.5110 0.0257 Uiso 1.0000 . . H H2 0.3678 0.8794 0.5227 0.0257 Uiso 1.0000 . . H H4 0.5678 0.7366 0.6966 0.0204 Uiso 1.0000 . . H H1 0.350(10) 0.851(3) 0.952(15) 0.07(3) Uiso 1.0000 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0291(12) 0.029(2) 0.0219(7) 0.0034(8) 0.0028(8) -0.0043(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 S1 H1 . . . 85(4) no S1 C1 C2 . . . 113.8(3) yes S1 C1 H3 . . . 108.2 no C2 C1 H3 . . . 108.7 no S1 C1 H2 . . . 108.3 no C2 C1 H2 . . . 108.7 no H3 C1 H2 . . . 109.2 no C1 C2 C3 . . . 107.4(4) yes C1 C2 N1 . . . 108.7(4) yes C3 C2 N1 . . . 108.6(4) yes C1 C2 H4 . . . 110.4 no C3 C2 H4 . . . 110.6 no N1 C2 H4 . . . 111.0 no C2 C3 O1 . . . 118.0(4) yes C2 C3 O2 . . . 116.6(4) yes O1 C3 O2 . . . 125.3(4) yes C2 N1 H5 . . . 109.0 no C2 N1 H6 . . . 109.7 no H5 N1 H6 . . . 109.8 no C2 N1 H7 . . . 109.2 no H5 N1 H7 . . . 109.2 no H6 N1 H7 . . . 109.8 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 . . 1.806(5) yes S1 H1 . . 1.329(10) no C1 C2 . . 1.518(7) yes C1 H3 . . 1.002 no C1 H2 . . 1.001 no C2 C3 . . 1.531(5) yes C2 N1 . . 1.488(6) yes C2 H4 . . 0.998 no C3 O1 . . 1.240(6) yes C3 O2 . . 1.248(6) yes N1 H5 . . 0.902 no N1 H6 . . 0.895 no N1 H7 . . 0.901 no