<i>N</i>,<i>N</i>'-Bis(4-nitrophenyl)biphenyl-2,2'-dicarboxamide
Wang, Gui-Yu; Qin, Da-Bin; Guo, Li-Hui; Luo, Jie-Wei; Acta Crystallographica Section E 66 (2010) o644–; doi:10.1107/S1600536810005283

data_2225168
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-nitrophenyl)biphenyl-2,2'-dicarboxamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o644
_journal_paper_doi               10.1107/S1600536810005283
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H18 N4 O6'
_chemical_formula_moiety         'C26 H18 N4 O6'
_chemical_formula_sum            'C26 H18 N4 O6'
_chemical_formula_weight         482.44
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-nitrophenyl)biphenyl-2,2'-dicarboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.568(3)
_cell_length_b                   12.003(3)
_cell_length_c                   14.858(4)
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     2231.7(10)
_computing_cell_refinement       'CrystalClear  (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear  (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear  (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure    (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11020
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                3412
_reflns_number_total             4108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5169.cif
_cod_data_source_block           I
_cod_original_cell_volume        2231.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225168
_cod_database_fobs_code          2225168