1,2-Bis(4-nitrobenzoyl)-3,4-bis(4-nitrophenyl)cyclobutane
Xiong, Ren-Gen; Acta Crystallographica Section E 63 (2007) o3265–o3265; doi:10.1107/S1600536807028954

data_2214140
_publ_section_title
;
 1,2-Bis(4-nitrobenzoyl)-3,4-bis(4-nitrophenyl)cyclobutane
;
_journal_coeditor_code           CV2260
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3265
_journal_page_last               o3265
_journal_paper_doi               10.1107/S1600536807028954
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H20 N4 O10'
_chemical_formula_moiety         'C30 H20 N4 O10'
_chemical_formula_sum            'C30 H20 N4 O10'
_chemical_formula_weight         596.50
_chemical_name_systematic
;
1,2-Bis(4-nitrobenzoyl)-3,4-bis(4-nitrophenyl)cyclobutane
;
_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                 98.1630(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1005(11)
_cell_length_b                   10.6509(6)
_cell_length_c                   15.0484(9)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.11
_cell_volume                     2713.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14024
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0648P)^2^+0.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3493
_reflns_number_total             5326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214140
_cod_database_fobs_code          2214140