Phenyl 3-fluorobenzoate
Shibakami, M.; Tamura, M.; Arimura, T.; Kurosawa, S.; Sekiya, A.; Acta Crystallographica Section C 50 (1994) 592–594; doi:10.1107/S0108270193008625

data_2009647
_publ_section_title
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 Phenyl 3-fluorobenzoate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              592
_journal_page_last               594
_journal_paper_doi               10.1107/S0108270193008625
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H9 F1 O2'
_chemical_formula_sum            'C13 H9 F O2'
_chemical_formula_weight         216.21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.827(2)
_cell_length_b                   23.364(2)
_cell_length_c                   5.843(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      27.3
_cell_volume                     1068.5(5)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            984
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       5.448E-8
_refine_ls_extinction_method     Lorentz-polarization
_refine_ls_goodness_of_fit_obs   3.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         753
_refine_ls_R_factor_obs          0.043
_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         0.047
_reflns_number_observed          753
_reflns_number_total             984
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1041.cif
_cod_data_source_block           oh1041_structure_1_of_1
_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 
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_cod_original_cell_volume        1068.6(3)
_cod_original_formula_sum        'C13 H9 F1 O2'
_cod_database_code               2009647