data_2002940 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 375 _journal_page_last 379 _publ_section_title ; Thermal Vibrations in Potassium 3-Benzoylthiophene-2-carboxylate ; loop_ _publ_author_name 'Craven, B. M.' 'Ballas, F. L.' _chemical_name_systematic 'Potassium 3-benzoylthiophene-2-carboxylate' _chemical_name_common ? _chemical_formula_sum 'C12 H7 K O3 S' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac 'K +.C12 H7 O3 S -' _chemical_formula_weight 270.1 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' 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 _cell_length_a 10.7600(10) _cell_length_b 7.7400(10) _cell_length_c 27.145(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2260.7(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 26.0 _cell_measurement_theta_max 30.0 _cell_measurement_temperature 293 _exptl_crystal_description 'All faces of forms {001} and {111}' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.370 _exptl_crystal_size_mid 0.370 _exptl_crystal_size_min 0.309 _exptl_crystal_density_diffrn 1.589 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_method ? _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 5.79 _exptl_absorpt_correction_type 'Analytical integration' _exptl_absorpt_process_details 'Method of Alcock (1974)' _exptl_absorpt_correction_T_min 0.274 _exptl_absorpt_correction_T_max 0.426 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source 'AEG fine focus Cu anode' _diffrn_radiation_monochromator 'Ni filter' _diffrn_measurement_device CAD4 _diffrn_measurement_method 'Peak/background in \w /2\q scan' _diffrn_reflns_number 4158 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_av_sigmaI/netI .03 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 69.9 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_reduction_process No_monochr_Lp_applied _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 50 _diffrn_standards_decay_% 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 _reflns_number_total 2141 _reflns_number_observed 2014 _reflns_observed_criterion refl_observed_if_F____>_1.0_sigma(F___) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all .034 _refine_ls_R_factor_obs .032 _refine_ls_wR_factor_all .037 _refine_ls_wR_factor_obs .036 _refine_ls_goodness_of_fit_all 2.486 _refine_ls_goodness_of_fit_obs 2.561 _refine_ls_number_reflns 2014 _refine_ls_number_parameters 183 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'w=\s^-2^(F); \s^-2^(I)= \s^-2^~exp~ + 0.02I^2^' _refine_ls_shift/esd_max .0003 _refine_ls_shift/esd_mean .00002 _refine_diff_density_max .26 _refine_diff_density_min -.33 _refine_ls_extinction_method Becker-Coppens _refine_ls_extinction_coef '22(4) x 10^4^ rad^-1^' _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 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_ _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_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)