Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate and Phenyl Benzoate
Shibakami, M.; Sekiya, A.; Acta Crystallographica Section C 51 (1995) 326–330; doi:10.1107/S0108270194003653

data_2010427
_publ_section_title
;
 Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate and Phenyl Benzoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              326
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270194003653
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H10 O2'
_chemical_formula_sum            'C13 H10 O2'
_chemical_formula_weight         198.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.6890(10)
_cell_length_b                   14.7340(10)
_cell_length_c                   12.3850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      27.4
_cell_volume                     1018.9(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1774
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        -3.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.46
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   2.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1316
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~) = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1316
_reflns_number_total             1598
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1092.cif
_cod_data_source_block           as1092_structure_3_of_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~) =
4F~o~^2^/\s^2^(F~o~^2^)' 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~o~) = 4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010427