<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_2009862
_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 H13 F1 O2'
_chemical_formula_sum            'C15 H13 F O2'
_chemical_formula_weight         244.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.430(10)
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                92.540(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7500(6)
_cell_length_b                   9.6510(10)
_cell_length_c                   11.194(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      37.4
_cell_volume                     599.49(14)
_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  0.029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2000
_diffrn_reflns_theta_max         60.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1407
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.05(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1407
_reflns_number_total             1794
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1075.cif
_cod_data_source_block           ha1075_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.05(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~) + 0.05(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        599.50(10)
_cod_original_formula_sum        'C15 H13 F1 O2'
_cod_database_code               2009862