The 1:1 hydrate of diflunisal
Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette; Acta Crystallographica Section E 57 (2001) o477–o479; doi:10.1107/S1600536801006973

data_2200312
_publ_section_title
;
 The 1:1 hydrate of diflunisal
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o477
_journal_page_last               o479
_journal_paper_doi               10.1107/S1600536801006973
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H8 F2 O3, H2 O1'
_chemical_formula_moiety         'C13 H8 F2 O3, H2 O1'
_chemical_formula_sum            'C13 H10 F2 O4'
_chemical_formula_weight         268.21
_chemical_name_common            'diflunisal hydrate'
_chemical_name_systematic
;
2',4'-Difluoro-4-hydroxybiphenyl-3-carboxylic acid hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.47(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.650(2)
_cell_length_b                   3.730(2)
_cell_length_c                   20.760(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     2513.7(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'OSCAIL (McArdle, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0142
_diffrn_reflns_av_sigmaI/netI    .0377
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .257
_refine_diff_density_min         -.158
_refine_ls_extinction_coef       .0019(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      .836
_refine_ls_R_factor_all          .0995
_refine_ls_R_factor_gt           .0496
_refine_ls_shift/su_max          .072
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1388P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1776
_reflns_number_gt                1127
_reflns_number_total             2221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6069.cif
_cod_data_source_block           I
_cod_original_cell_volume        2513.7(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200312
_cod_database_fobs_code          2200312