The 2:1 cocrystal of benzamide and pentafluorobenzoic acid
Wojciech Jankowski; Maria Gdaniec; Tadeusz Połoński; Acta Crystallographica Section C 62 (2006) o492–o494; doi:10.1107/S0108270106022943

data_2015525
_publ_section_title
;
 The 2:1 cocrystal of benzamide and pentafluorobenzoic acid
;
_journal_coeditor_code           SQ3027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o492
_journal_page_last               o494
_journal_paper_doi               10.1107/S0108270106022943
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C7 H7 N O, C7 H1 F5 O2'
_chemical_formula_moiety         '2C7 H7 N O, C7 H1 F5 O2'
_chemical_formula_sum            'C21 H15 F5 N2 O4'
_chemical_formula_weight         454.35
_chemical_melting_point          .361E-305
_chemical_name_systematic
;
benzamide--2,3,4,5,6-pentafluorobenzoic acid (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.784(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.3195(5)
_cell_length_b                   5.1799(3)
_cell_length_c                   24.6053(8)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1952.33(14)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction,  2000)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction,  2000)
;
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
MERCURY (Version 1.4; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19656
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2561
_reflns_number_total             3423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015525
_cod_database_fobs_code          2015525