Three monofluorinated small molecules: <i>ortho</i>-fluorophenylglycine, methyl 4-(fluorocarbonyl)benzoate and 16α-fluoro-α-estradiol 3-methyl ether
Burns, J. H.; Hagaman, E. W.; Acta Crystallographica Section C 49 (1993) 1393–1396; doi:10.1107/S0108270193000605

data_2001553
_publ_section_title
;
 Three monofluorinated small molecules:
 <i>ortho</i>-fluorophenylglycine, methyl 4-(fluorocarbonyl)benzoate
 and 16\a-fluoro-\a-estradiol 3-methyl ether
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1393
_journal_page_last               1396
_journal_paper_doi               10.1107/S0108270193000605
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H25 F O2'
_chemical_formula_weight         304.41
_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                   6.057(2)
_cell_length_b                   8.968(2)
_cell_length_c                   29.354(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    300
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      10.8
_cell_volume                     1594.5(7)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method
;\w-2\q scans, \w-scan width (0.7 + 0.35tan\q)\%,
background scanned at each end for 1/4 scan width
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1750
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_time  168
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .083
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      1.31
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     no
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     275
_refine_ls_number_reflns         1228
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/{[\s(I)]^2^+(0.05F~o~^2^)^2^}
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1228
_reflns_number_total             1660
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            hh1019.cif
_cod_data_source_block           hh1019c_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=4F~o~^2^/{[\s(I)]^2^+(0.05F~o~^2^)^2^}' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=4F~o~^2^/{[\s(I)]^2^+(0.05F~o~^2^)^2^}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1594.5
_cod_original_formula_sum        'C19 H25 F1 O2'
_cod_database_code               2001553