Structures of the Optically Active Monofluoro-Substituted Mandelic Acids: Relation to Their Racemic Counterparts and Thermochemical Properties
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 53 (1997) 280–292; doi:10.1107/S0108768196013419

data_2101706
_publ_section_title
;
 Structures of the Optically Active Monofluoro-Substituted Mandelic
 Acids: Relation to Their Racemic Counterparts and Thermochemical
 Properties
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768196013419
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
;
FC~6~H~5~CH(OH)COOH
;
_chemical_formula_sum            'C8 H7 F O3'
_chemical_formula_weight         170.14
_chemical_melting_point          361.8
_chemical_name_systematic
;
(R)-(-)-ortho-fluoromandelic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.356(2)
_cell_length_b                   10.842(2)
_cell_length_c                   8.544(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      46.31
_cell_measurement_theta_min      40.27
_cell_volume                     772.0(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'OrtepII (Johnson, 1976) '
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1995) and local programs
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5818
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         5.19
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details '0.05(10) (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.05(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_obs          0.0287
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          3119
_reflns_number_total             3181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab0363.cif
_cod_data_source_block           OO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0714P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0505P)^2^+0.0714P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2101706