#------------------------------------------------------------------------------ #$Date: 2008-03-30 12:21:05 +0200 (Sun, 30 Mar 2008) $ #$Revision: 321 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100422.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # 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 _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)' _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_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_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 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 _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_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