<i>threo</i>-3-Fluoro-2-hydroxy-1,3-diphenyl-1-propanone and (1<i>RS</i>,2<i>RS</i>,3<i>RS</i>)-3-fluoro-1,3-diphenyl-1,2-propanediol
Stomberg, R.; Li, S.; Lundquist, K.; Acta Crystallographica Section C 50 (1994) 1145–1148; doi:10.1107/S0108270193012478

data_2009863
_publ_section_title
;
 <i>threo</i>-3-Fluoro-2-hydroxy-1,3-diphenyl-1-propanone and
 (1<i>RS</i>,2<i>RS</i>,3<i>RS</i>)-3-fluoro-1,3-diphenyl-1,2-propanediol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1145
_journal_page_last               1148
_journal_paper_doi               10.1107/S0108270193012478
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H15 F1 O2'
_chemical_formula_sum            'C15 H15 F O2'
_chemical_formula_weight         246.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.470(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.325(2)
_cell_length_b                   9.900(3)
_cell_length_c                   23.778(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      37.3
_cell_measurement_theta_min      29.0
_cell_volume                     1247.8(6)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2378
_diffrn_reflns_theta_max         62.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1333
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.03(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1333
_reflns_number_total             2125
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1075.cif
_cod_data_source_block           ha1075_structure_2_of_2
_cod_depositor_comments
;
 Changing the space group from '-P 1' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.03(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.03(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1247.9(7)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H15 F1 O2'
_cod_database_code               2009863