N,N'-bis(4-Nitrophenyl)-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide
Light, Mark E.; Hursthouse, Michael B.; Gale, Phil A.; Camiolo, S.; Crystal Structure Report Archive  (2001) 120–; doi:

data_1519292
_publ_section_title
;
 N,N'-bis(4-Nitrophenyl)-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              120
_journal_year                    2001
_chemical_formula_sum            'C45 H31.5 N7.5 O9'
_chemical_formula_weight         821.28
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.285(2)
_cell_length_b                   11.8982(6)
_cell_length_c                   19.8475(11)
_cell_measurement_reflns_used    56739
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     7624.1(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4075
_diffrn_reflns_av_sigmaI/netI    0.4909
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40433
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.3726
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                1689
_reflns_number_total             5946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-120.cif
_cod_data_source_block           01sot191
_cod_depositor_comments
;
Citation :
Light, Mark E. and Hursthouse, Michael B. and Gale, Phil A. and 
Camiolo, S. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/120)

More at:
http://ecrystals.chem.soton.ac.uk/120/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        7624.2(8)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C45 H31.50 N7.50 O9'
_cod_database_code               1519292