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_2001552
_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            'C9 H7 F O3'
_chemical_formula_weight         182.15
_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 Table 2.2A'
_cell_angle_alpha                90.
_cell_angle_beta                 116.51(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.394(4)
_cell_length_b                   17.363(4)
_cell_length_c                   7.288(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      7.1
_cell_volume                     837.3(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method
;\w-2\q scans, \w-scan width (0.6 + 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  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1300
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        -3.5
_diffrn_standards_interval_time  168
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .116
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     no
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     139
_refine_ls_number_reflns         518
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.04
_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         0.050
_reflns_number_observed          518
_reflns_number_total             1160
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            hh1019.cif
_cod_data_source_block           hh1019b_structure_2_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        837.2
_cod_original_formula_sum        'C9 H7 F1 O3'
_cod_database_code               2001552