2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath; Raja, V. P. Alex; Acta Crystallographica Section E 67 (2011) o1407–o1408; doi:10.1107/S1600536811017284

data_2230486
_publ_section_title
;
 2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
;
_journal_coeditor_code           SJ5139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1407
_journal_page_last               o1408
_journal_paper_doi               10.1107/S1600536811017284
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H24 Cl2 N4 O'
_chemical_formula_moiety         'C35 H24 Cl2 N4 O'
_chemical_formula_sum            'C35 H24 Cl2 N4 O'
_chemical_formula_weight         587.48
_chemical_name_systematic
;
2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
;
_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
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 113.724(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7226(6)
_cell_length_b                   10.6169(3)
_cell_length_c                   20.8491(7)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.8
_cell_volume                     3591.4(2)
_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
;
Mercury (Macrae <i>et al.</i>, 2006) and <i>PLATON</i> (Spek,
2009)
;
_computing_publication_material  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0607
_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^)+(0.1140P)^2^+0.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                3647
_reflns_number_total             6324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230486
_cod_database_fobs_code          2230486