#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002940.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_2002940 loop_ _publ_author_name 'Craven, B. M.' 'Ballas, F. L.' _publ_section_title ; Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 375 _journal_page_last 379 _journal_paper_doi 10.1107/S0108768198012907 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'K +.C12 H7 O3 S -' _chemical_formula_sum 'C12 H7 K O3 S' _chemical_formula_weight 270.1 _chemical_name_systematic 'Potassium 3-benzoylthiophene-2-carboxylate' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.7600(10) _cell_length_b 7.7400(10) _cell_length_c 27.145(3) _cell_measurement_reflns_used 22 _cell_measurement_temperature 293 _cell_measurement_theta_max 30.0 _cell_measurement_theta_min 26.0 _cell_volume 2260.7(4) _computing_cell_refinement CAD4(Enraf-Nonius) _computing_data_collection CAD4(Enraf-Nonius) _computing_data_reduction xtal_DIFDAT_ABSORB_SORTRF_ADDREF _computing_molecular_graphics xtal _computing_publication_material xtal_BONDLA_CIFIO _computing_structure_refinement xtal_CRYLSQ _computing_structure_solution xtal _diffrn_ambient_temperature 293 _diffrn_measurement_device CAD4 _diffrn_measurement_method 'Peak/background in \w /2\q scan' _diffrn_radiation_monochromator 'Ni filter' _diffrn_radiation_source 'AEG fine focus Cu anode' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_av_sigmaI/netI .03 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4158 _diffrn_reflns_reduction_process No_monochr_Lp_applied _diffrn_reflns_theta_max 69.9 _diffrn_reflns_theta_min 3.26 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.79 _exptl_absorpt_correction_T_max 0.426 _exptl_absorpt_correction_T_min 0.274 _exptl_absorpt_correction_type 'Analytical integration' _exptl_absorpt_process_details 'Method of Alcock (1974)' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_density_diffrn 1.589 _exptl_crystal_density_meas ? _exptl_crystal_description 'All faces of forms {001} and {111}' _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.370 _exptl_crystal_size_mid 0.370 _exptl_crystal_size_min 0.309 _refine_diff_density_max .26 _refine_diff_density_min -.33 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_coef '22(4) x 10^4^ rad^-1^' _refine_ls_extinction_method Becker-Coppens _refine_ls_goodness_of_fit_all 2.486 _refine_ls_goodness_of_fit_obs 2.561 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 183 _refine_ls_number_reflns 2014 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .034 _refine_ls_R_factor_obs .032 _refine_ls_shift/esd_max .0003 _refine_ls_shift/esd_mean .00002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w=\s^-2^(F); \s^-2^(I)= \s^-2^~exp~ + 0.02I^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .037 _refine_ls_wR_factor_obs .036 _reflns_number_observed 2014 _reflns_number_total 2141 _reflns_observed_criterion refl_observed_if_F____>_1.0_sigma(F___) _cod_data_source_file bk0064.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=\s^-2^(F); \s^-2^(I)= \s^-2^~exp~ + 0.02I^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=\s^-2^(F); \s^-2^(I)= \s^-2^~exp~ + 0.02I^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2002940 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,+z +x,1/2-y,1/2+z 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 K .0389(2) .0372(2) .0397(2) .00077(16) .00232(15) -.00196(16) S1 .0401(2) .0358(2) .0436(3) .00701(18) .00028(19) .0082(2) C1 .0297(8) .0362(9) .0282(8) -.0011(7) .0022(6) .0003(7) C2 .0295(8) .0298(8) .0288(9) .0009(6) .0028(6) .0025(6) C3 .0302(8) .0306(8) .0289(8) -.0021(6) .0021(6) .0009(7) C4 .0435(10) .0364(9) .0408(11) -.0023(8) -.0019(8) -.0070(8) C5 .0482(11) .0308(9) .0557(13) .0006(8) .0063(9) -.0042(9) O1 .0474(7) .0349(6) .0379(7) .0077(5) -.0034(5) -.0028(5) O2 .0398(6) .0467(7) .0329(7) .0002(6) -.0071(5) .0005(6) C6 .0337(8) .0355(9) .0311(9) .0025(7) -.0030(7) -.0011(7) O3 .0324(7) .0682(10) .0733(12) .0094(6) .0074(7) .0209(9) C7 .0396(9) .0284(8) .0256(8) .0017(7) -.0033(7) -.0043(6) C8 .0499(11) .0379(9) .0375(11) .0052(8) -.0107(8) .0013(8) C9 .0792(16) .0409(11) .0376(12) .0036(10) -.0140(10) .0104(9) C10 .0771(15) .0413(11) .0382(12) -.0100(10) .0062(10) .0056(9) C11 .0528(12) .0433(11) .0427(12) -.0074(9) .0071(9) .0009(9) C12 .0409(9) .0341(9) .0324(9) .0018(7) .0010(7) .0002(7) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_attached_atom K .33560(4) .02464(5) -.042742(15) .0386(2) Uani K S1 .37341(4) .65858(6) .058823(19) .0398(2) Uani S C1 .41217(15) .3135(2) .03443(6) .0313(8) Uani C C2 .43791(14) .4598(2) .06870(7) .0294(8) Uani C C3 .51328(15) .4623(2) .10929(6) .0299(8) Uani C C4 .51837(18) .6268(2) .13223(8) .0402(10) Uani C C5 .44638(19) .7447(2) .10861(9) .0449(11) Uani C O1 .46176(12) .17154(16) .04483(5) .0401(7) Uani O O2 .34303(11) .34482(18) -.00136(5) .0398(7) Uani O C6 .58073(16) .3088(2) .12859(7) .0334(9) Uani C O3 .69051(13) .2868(2) .11966(7) .0580(10) Uani O C7 .51255(16) .1899(2) .16245(6) .0312(8) Uani C C8 .5787(2) .0727(3) .19097(8) .0418(10) Uani C C9 .5170(2) -.0329(3) .22375(8) .0526(13) Uani C C10 .3893(2) -.0253(3) .22773(9) .0522(13) Uani C C11 .3228(2) .0880(3) .19922(8) .0463(11) Uani C C12 .38375(17) .1966(2) .16683(7) .0358(9) Uani C H4 .567(2) .650(3) .1617(10) .061(7) Uiso H H5 .441(2) .866(4) .1157(11) .072(8) Uiso H H8 .665(2) .066(3) .1865(9) .043(6) Uiso H H9 .561(2) -.101(3) .2466(11) .064(7) Uiso H H10 .346(2) -.095(4) .2506(12) .073(8) Uiso H H11 .238(2) .081(3) .2027(9) .057(7) Uiso H H12 .340(2) .279(3) .1473(8) .041(6) Uiso H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? .047 .032 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? .319 .557 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 K ? .365 1.066 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 12 4 0 4 0 4 3 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 O1 K O2 46.00(10) no C2 S1 C5 92.30(10) yes C2 C1 O1 116.5(2) yes C2 C1 O2 116.7(2) yes O1 C1 O2 126.9(2) yes S1 C2 C1 120.70(10) yes S1 C2 C3 110.70(10) yes C1 C2 C3 128.5(2) yes C2 C3 C4 112.9(2) yes C2 C3 C6 124.1(2) yes C4 C3 C6 122.9(2) yes C3 C4 C5 112.0(2) yes C3 C4 H4 123.3(9) no C5 C4 H4 124.7(9) no S1 C5 C4 112.1(2) yes S1 C5 H5 121.0(9) no C4 C5 H5 126.7(9) no C3 C6 O3 121.0(2) yes C3 C6 C7 118.0(2) yes O3 C6 C7 120.9(2) yes C6 C7 C8 119.6(2) yes C6 C7 C12 121.3(2) yes C8 C7 C12 119.1(2) yes C7 C8 C9 120.0(2) no C7 C8 H8 118(2) no C9 C8 H8 122(2) no C8 C9 C10 120.4(2) no C8 C9 H9 120.8(2) no C10 C9 H9 118(2) no C9 C10 C11 120.2(2) no C9 C10 H10 121(2) no C11 C10 H10 119(2) no C10 C11 C12 120.0(2) no C10 C11 H11 115(2) no C12 C11 H11 125(2) no C7 C12 C11 120.3(2) no C7 C12 H12 118(2) no C11 C12 H12 122(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag K O1 2.9642(14) no K O2 2.7220(15) no S1 C2 1.7091(17) no S1 C5 1.699(2) no C1 C2 1.492(2) no C1 O1 1.253(2) no C1 O2 1.247(2) no C2 C3 1.368(2) no C3 C4 1.418(3) no C3 C6 1.488(2) no C4 C5 1.358(3) no C4 H4 .97(3) no C5 H5 .96(3) no C6 O3 1.218(2) no C6 C7 1.493(2) no C7 C8 1.389(3) no C7 C12 1.392(3) no C8 C9 1.379(3) no C8 H8 .94(2) no C9 C10 1.380(4) no C9 H9 .94(3) no C10 C11 1.371(3) no C10 H10 .95(3) no C11 C12 1.382(3) no C11 H11 .92(2) no C12 H12 .95(2) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag S1 C2 C1 O2 .6(2) no C2 C3 C6 C7 -84.7(2) no