2-Fluoro-<i>N</i>-(2-fluorobenzoyl)-<i>N</i>-(2-pyridyl)benzamide
Gallagher, John F.; Donnelly, Katie; Lough, Alan J.; Acta Crystallographica Section E 65 (2009) o486–o487; doi:10.1107/S1600536809002189

data_2221200
_publ_section_title
;
 2-Fluoro-<i>N</i>-(2-fluorobenzoyl)-<i>N</i>-(2-pyridyl)benzamide
;
_journal_coeditor_code           TK2358
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o486
_journal_page_last               o487
_journal_paper_doi               10.1107/S1600536809002189
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H12 F2 N2 O2'
_chemical_formula_moiety         'C19 H12 F2 N2 O2'
_chemical_formula_structural     'C19 H12 F2 N2 O2'
_chemical_formula_sum            'C19 H12 F2 N2 O2'
_chemical_formula_weight         338.31
_chemical_melting_point          367
_chemical_name_systematic
;
2-Fluoro-<i>N</i>-(2-fluorobenzoyl)-<i>N</i>-(2-pyridyl)benzamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.145(2)
_cell_angle_gamma                90
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_cell_length_b                   20.4270(8)
_cell_length_c                   17.8175(5)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     3085.29(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         27.5
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_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
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_refine_ls_R_factor_all          0.130
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                3758
_reflns_number_total             7044
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221200
_cod_database_fobs_code          2221200