#------------------------------------------------------------------------------ #$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100423.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_2100423 _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 N O2 S' _chemical_formula_weight 121.16 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary geom _audit_creation_method CRYSTALS_ver_12.82 _cell_angle_alpha 90 _cell_angle_beta 94.897(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.105(3) _cell_length_b 5.4420(8) _cell_length_c 10.916(4) _cell_measurement_reflns_used 337 _cell_measurement_temperature 293 _cell_measurement_theta_max 37 _cell_measurement_theta_min 8 _cell_volume 479.7(2) _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 'USER DEFINED STRUCTURE SOLUTION' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.534 _diffrn_measured_fraction_theta_max 0.427 _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 0.166 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 937 _diffrn_reflns_theta_full 17.415 _diffrn_reflns_theta_max 23.220 _diffrn_reflns_theta_min 3.011 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.547 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.01 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS ' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.677 _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 1.19 _refine_diff_density_min -0.99 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1464 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_reflns 395 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.2027 _refine_ls_R_factor_gt 0.1437 _refine_ls_shift/su_max 0.000045 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 2.10 0.669 1.21 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3324 _refine_ls_wR_factor_gt 0.1620 _refine_ls_wR_factor_ref 0.1620 _reflns_number_gt 395 _reflns_number_total 613 _reflns_threshold_expression I>2.00u(I) _[local]_cod_chemical_formula_sum_orig 'C3 H7 N1 O2 S1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100423 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z 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 S12 0.3425(13) -0.1344(15) 1.0265(11) 0.011(2) Uiso 1.0000 C C12 0.298(3) 0.008(4) 0.8777(17) 0.023(3) Uiso 1.0000 N N12 -0.007(3) 0.036(4) 0.876(3) 0.023(3) Uiso 1.0000 O O12 0.228(3) -0.456(3) 0.750(3) 0.023(3) Uiso 1.0000 C C22 0.133(2) -0.071(2) 0.8138(17) 0.023(3) Uiso 1.0000 O O22 0.000(3) -0.453(3) 0.850(3) 0.023(3) Uiso 1.0000 C C32 0.121(3) -0.352(2) 0.806(3) 0.023(3) Uiso 1.0000 S S11 0.1148(17) -0.2314(15) 0.4465(14) 0.027(3) Uiso 1.0000 C C11 0.215(4) 0.062(3) 0.430(3) 0.020(3) Uiso 1.0000 N N11 0.476(3) -0.089(4) 0.354(3) 0.020(3) Uiso 1.0000 O O11 0.318(3) 0.447(3) 0.217(2) 0.020(3) Uiso 1.0000 C C21 0.329(2) 0.071(2) 0.327(2) 0.020(3) Uiso 1.0000 O O21 0.497(3) 0.412(3) 0.380(3) 0.020(3) Uiso 1.0000 C C31 0.386(3) 0.333(3) 0.306(2) 0.020(3) Uiso 1.0000 H H31 0.2807 0.0995 0.5073 0.0305 Uiso 1.0000 H H21 0.1290 0.1874 0.4141 0.0305 Uiso 1.0000 H H41 0.2676 0.0130 0.2508 0.0305 Uiso 1.0000 H H51 0.5423 -0.0810 0.2908 0.0305 Uiso 1.0000 H H61 0.5335 -0.0381 0.4245 0.0305 Uiso 1.0000 H H71 0.4423 -0.2473 0.3631 0.0305 Uiso 1.0000 H H22 0.2964 0.1868 0.8888 0.0344 Uiso 1.0000 H H32 0.3860 -0.0361 0.8255 0.0344 Uiso 1.0000 H H42 0.1268 -0.0072 0.7296 0.0344 Uiso 1.0000 H H52 -0.1043 -0.0137 0.8362 0.0344 Uiso 1.0000 H H62 -0.0009 -0.0161 0.9553 0.0344 Uiso 1.0000 H H72 -0.0003 0.2028 0.8739 0.0344 Uiso 1.0000 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 S12 C12 C22 113.1(8) yes S12 C12 H22 108.6 no C22 C12 H22 108.6 no S12 C12 H32 108.6 no C22 C12 H32 108.6 no H22 C12 H32 109.5 no C22 N12 H52 109.5 no C22 N12 H62 109.5 no H52 N12 H62 109.5 no C22 N12 H72 109.5 no H52 N12 H72 109.5 no H62 N12 H72 109.5 no C12 C22 N12 110.8(9) yes C12 C22 C32 111.1(9) yes N12 C22 C32 111.3(8) yes C12 C22 H42 107.8 no N12 C22 H42 107.8 no C32 C22 H42 107.8 no C22 C32 O22 118.0(7) yes C22 C32 O12 115.9(7) yes O22 C32 O12 126.0(8) yes S11 C11 C21 114.2(8) yes S11 C11 H31 108.3 no C21 C11 H31 108.3 no S11 C11 H21 108.3 no C21 C11 H21 108.3 no H31 C11 H21 109.5 no C21 N11 H51 109.5 no C21 N11 H61 109.5 no H51 N11 H61 109.5 no C21 N11 H71 109.5 no H51 N11 H71 109.5 no H61 N11 H71 109.5 no C11 C21 N11 111.1(9) yes C11 C21 C31 110.5(9) yes N11 C21 C31 109.3(8) yes C11 C21 H41 108.6 no N11 C21 H41 108.6 no C31 C21 H41 108.6 no C21 C31 O11 117.3(7) yes C21 C31 O21 116.5(7) yes O11 C31 O21 126.3(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S12 C12 1.808(9) yes C12 C22 1.515(9) yes C12 H22 0.980 no C12 H32 0.980 no N12 C22 1.488(10) yes N12 H52 0.910 no N12 H62 0.910 no N12 H72 0.910 no O12 C32 1.240(9) yes C22 C32 1.534(9) yes C22 H42 0.980 no O22 C32 1.246(9) yes S11 C11 1.808(9) yes C11 C21 1.520(9) yes C11 H31 0.980 no C11 H21 0.980 no N11 C21 1.488(9) yes N11 H51 0.910 no N11 H61 0.910 no N11 H71 0.910 no O11 C31 1.240(9) yes C21 C31 1.522(9) yes C21 H41 0.980 no O21 C31 1.233(9) yes