Potassium Trifluorophenylborate
Conole, G.; Clough, A.; Whiting, A.; Acta Crystallographica Section C 51 (1995) 1056–1059; doi:10.1107/S0108270194014198

data_2003591
_publ_section_title
;
 Potassium Trifluorophenylborate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1059
_journal_paper_doi               10.1107/S0108270194014198
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C6 H5 B F3 K'
_chemical_formula_weight         183.94
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.240(1)
_cell_length_b                   14.373(3)
_cell_length_c                   7.444(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      8.2
_cell_volume                     774.6(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'not relevant'
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            837
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          2.43
_exptl_crystal_size_mid          1.62
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not available'
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     69
_refine_ls_number_reflns         491
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          494
_reflns_number_total             494
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1133.cif
_cod_data_source_block           na1133a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003591