<i>N</i>,<i>N</i>'-Bis[4-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
Chen, Le; He, Hongwu; Peng, Hao; Acta Crystallographica Section E 66 (2010) o405–; doi:10.1107/S1600536810001753

data_2224924
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis[4-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
;
_journal_coeditor_code           CV2671
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o405
_journal_paper_doi               10.1107/S1600536810001753
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H13 F6 N3 O2'
_chemical_formula_moiety         'C21 H13 F6 N3 O2'
_chemical_formula_sum            'C21 H13 F6 N3 O2'
_chemical_formula_weight         453.34
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis[4-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
;
_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                90.00
_cell_angle_beta                 109.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8308(10)
_cell_length_b                   23.787(3)
_cell_length_c                   8.9577(10)
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.36
_cell_volume                     1974.9(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12033
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0634P)^2^+1.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                3138
_reflns_number_total             3653
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2671.cif
_cod_data_source_block           I
_cod_original_cell_volume        1974.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224924
_cod_database_fobs_code          2224924