#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002094.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_2002094 loop_ _publ_author_name 'Rizvi, S. K.' 'Hossain, M. B.' 'van der Helm, D.' _publ_section_title ; Structures of perfragilin A and B ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 151 _journal_page_last 154 _journal_paper_doi 10.1107/S0108270192008709 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C11 H10 N2 O3 S' _chemical_formula_weight 250.3 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' _cell_angle_alpha 85.61(3) _cell_angle_beta 111.15(3) _cell_angle_gamma 114.28(3) _cell_formula_units_Z 2 _cell_length_a 8.812(2) _cell_length_b 8.500(3) _cell_length_c 8.377(3) _cell_measurement_reflns_used 48 _cell_measurement_temperature 163 _cell_measurement_theta_max 19 _cell_measurement_theta_min 11 _cell_volume 531.5(3) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2188 _diffrn_reflns_theta_max 26.5 _diffrn_standards_decay_% 2.9 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.30 _exptl_crystal_colour Pink _exptl_crystal_density_diffrn 1.563 _exptl_crystal_description Needle _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.26 _refine_diff_density_min 0.43 _refine_ls_goodness_of_fit_obs 1.92 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 194 _refine_ls_number_reflns 1751 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(I)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.040 _reflns_number_observed 1751 _reflns_number_total 2188 _reflns_observed_criterion I>=2\s(I) _[local]_cod_data_source_file st1006.cif _[local]_cod_data_source_block st1006_structure_1_of_2 _[local]_cod_chemical_formula_sum_orig 'C11 H10 N2 O3 S1' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(I)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(I)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 531.5 _cod_database_code 2002094 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(14) .42819(9) .62148(8) .77660(8) .0221(3) O(12) .8561(2) .9534(2) .1098(2) .0301(8) O(13) .4515(2) .7635(2) .4459(2) .0274(8) O(17) .9989(2) .5869(2) .7941(2) .0256(7) N(2) .9852(2) .8171(2) .3280(2) .0185(8) N(16) .7520(3) .5331(3) .9278(3) .0249(9) C(1) .9916(3) .7411(3) .4766(3) .0188(9) C(3) .8489(3) .8742(3) .2375(3) .0200(10) C(4) .7126(3) .8327(3) .3089(3) .0210(10) C(5) .5783(3) .7269(3) .5296(3) .0190(10) C(6) .5963(3) .6569(3) .6938(3) .0180(9) C(7) .7344(3) .6066(3) .7798(3) .0191(9) C(8) .8791(3) .6324(3) .7109(3) .0184(9) C(9) .8681(3) .7121(3) .5494(3) .0170(9) C(10) .7216(3) .7594(3) .4596(3) .0177(9) C(11) 1.1241(4) .8518(4) .2559(4) .0250(10) C(15) .4535(4) .8402(3) .8109(4) .0240(10) H1 1.089(3) .708(3) .529(3) ? H4 .614(3) .864(3) .250(3) ? H111 1.165(5) .968(5) .225(5) ? H112 1.074(5) .796(5) .148(5) ? H113 1.215(6) .826(5) .328(5) ? H151 .361(4) .827(3) .853(3) ? H152 .572(4) .912(4) .904(4) ? H153 .440(3) .894(3) .703(3) ? H161 .678(4) .518(3) .986(4) ? H162 .843(4) .503(4) .981(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(4) C(10) C(9) 119.6(2) C(5) C(6) C(7) 121.4(2) C(5) C(10) C(9) 120.80(10) C(6) S(14) C(15) 101.94(9) C(6) C(5) C(10) 118.2(2) C(6) C(5) O(13) 122.7(2) C(6) C(7) C(8) 121.8(2) C(6) C(7) N(16) 123.8(2) C(7) C(8) C(9) 117.3(2) C(7) C(8) O(17) 118.7(2) C(8) C(7) N(16) 114.4(2) C(8) C(9) C(10) 120.2(2) C(9) C(8) O(17) 124.0(2) N(2) C(1) C(9) 122.8(2) C(10) C(5) O(13) 119.00(10) S(14) C(6) C(5) 118.00(10) S(14) C(6) C(7) 120.50(10) C(1) N(2) C(3) 122.0(2) C(1) N(2) C(11) 121.4(2) C(1) C(9) C(8) 121.8(2) C(1) C(9) C(10) 117.90(10) N(2) C(3) C(4) 114.80(10) N(2) C(3) O(12) 119.4(2) C(3) N(2) C(11) 116.60(10) C(3) C(4) C(10) 122.7(2) C(4) C(3) O(12) 125.8(2) C(4) C(10) C(5) 119.6(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(14) C(6) 1.763(2) S(14) C(15) 1.812(2) C(1) N(2) 1.351(2) C(1) C(9) 1.361(3) N(2) C(3) 1.422(3) C(3) C(4) 1.436(3) C(3) O(12) 1.227(2) C(4) C(10) 1.355(2) C(5) C(6) 1.438(2) C(5) C(10) 1.496(3) C(5) O(13) 1.235(3) C(6) C(7) 1.390(3) C(7) C(8) 1.513(3) C(7) N(16) 1.331(2) C(8) C(9) 1.456(2) C(8) O(17) 1.230(2) C(9) C(10) 1.440(3) N(2) C(11) 1.469(3)