<i>N</i>,<i>N</i>'-[4,4'-Methylenebis(4,1-phenylene)]bis(2,6-difluorobenzamide)
Al-Dajani, Mohammad T. M.; Talaat, Jamal; Mohamed, Nornisah; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1832–; doi:10.1107/S1600536811024524

data_2230682
_publ_section_title
;
 <i>N</i>,<i>N</i>'-[4,4'-Methylenebis(4,1-phenylene)]bis(2,6-difluorobenzamide)
;
_journal_coeditor_code           HB5924
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1832
_journal_paper_doi               10.1107/S1600536811024524
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C27 H18 F4 N2 O2'
_chemical_formula_sum            'C27 H18 F4 N2 O2'
_chemical_formula_weight         478.43
_chemical_name_common
;
<i>N</i>,<i>N</i>'-[4,4'-Methylenebis(4,1-phenylene)]bis(2,6-difluorobenzamide)
;
_chemical_name_systematic
;
<i>N</i>-{4-[4-(2,6-difluorobenzamido)benzyl]phenyl}-2,6-difluorobenzamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.0478(10)
_cell_length_b                   5.29800(10)
_cell_length_c                   9.5643(2)
_cell_measurement_reflns_used    8910
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.52
_cell_measurement_theta_min      2.91
_cell_volume                     2128.57(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26445
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0403
_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
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.3081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                3172
_reflns_number_total             3871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5924.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230682
_cod_database_fobs_code          2230682