<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^6^,<i>N</i>^6^-Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
Valkonen, Arto; Kolehmainen, Erkki; Ośmiałowski, Borys; Acta Crystallographica Section E 67 (2011) o3429–o3430; doi:10.1107/S1600536811048768

data_2232691
_publ_section_title
;
 <i>N</i>^2^,<i>N</i>^2^,<i>N</i>^6^,<i>N</i>^6^-Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
;
_journal_coeditor_code           GK2434
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3429
_journal_page_last               o3430
_journal_paper_doi               10.1107/S1600536811048768
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H3 F20 N3 O4'
_chemical_formula_moiety         'C33 H3 F20 N3 O4'
_chemical_formula_sum            'C33 H3 F20 N3 O4'
_chemical_formula_weight         885.38
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^6^,<i>N</i>^6^-
Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2370(5)
_cell_length_b                   6.39400(10)
_cell_length_c                   23.1045(5)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     3083.96(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker--Nonius KappaCCD with an APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7138
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+7.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2526
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2434.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232691
_cod_database_fobs_code          2232691