Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate
Craven, B. M.; Ballas, F. L.; Acta Crystallographica Section B 55 (1999) 375–379; doi:10.1107/S0108768198012907

data_2002940
_publ_section_title
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 Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate
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_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
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_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
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_diffrn_reflns_reduction_process No_monochr_Lp_applied
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_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  50
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_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
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_exptl_crystal_size_min          0.309
_refine_diff_density_max         .26
_refine_diff_density_min         -.33
_refine_ls_abs_structure_details none
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_refine_ls_extinction_coef       '22(4) x 10^4^ rad^-1^'
_refine_ls_extinction_method     Becker-Coppens
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_refine_ls_goodness_of_fit_obs   2.561
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_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
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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 
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_cod_database_code               2002940