3,5-Difluorophenol
Shibakami, M.; Sekiya, A.; Acta Crystallographica Section C 50 (1994) 1152–1154; doi:10.1107/S0108270193012752

data_2009889
_publ_section_title
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 3,5-Difluorophenol
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270193012752
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C6 H4 F2 O'
_chemical_formula_weight         130.09
_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 Table 2.2A'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.7170(10)
_cell_length_b                   20.077(5)
_cell_length_c                   4.8060(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      22.55
_cell_volume                     551.6(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            540
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        -3.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       'secondary extinction 0.11839x10^-4^'
_refine_ls_extinction_method     Lorentz-polarization
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     83
_refine_ls_number_reflns         419
_refine_ls_R_factor_obs          0.040
_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         0.055
_reflns_number_observed          419
_reflns_number_total             540
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            oh1048.cif
_cod_data_source_block           oh1048_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 
;
_cod_original_formula_sum        'C6 H4 F2 O1'
_cod_database_code               2009889