5,10-dioxo-N,N',1,2,6,7-hexaphenyl-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3, 8-dicarboxamide dimethylsulfoxide solvate
Hursthouse, Michael B.; Light, Mark E.; Chapman, C. P.; Camiolo, S.; Gale, Phil A.; Crystal Structure Report Archive  (2001) 112–; doi:

data_1519332
_publ_section_title
;
 5,10-dioxo-N,N',1,2,6,7-hexaphenyl-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3,
 8-dicarboxamide dimethylsulfoxide solvate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              112
_journal_year                    2001
_chemical_formula_sum            'C52 H44 N4 O6 S2'
_chemical_formula_weight         885.03
_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                 109.970(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4380(3)
_cell_length_b                   7.82380(10)
_cell_length_c                   18.1280(3)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     2191.22(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      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1479
_diffrn_reflns_av_sigmaI/netI    0.1541
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12475
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                1938
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-112.cif
_cod_data_source_block           01sot025
_cod_depositor_comments
;
Citation :
Hursthouse, Michael B. and Light, Mark E. and Chapman, C. P. and 
Camiolo, S. and Gale, Phil A. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/112)

More at:
http://ecrystals.chem.soton.ac.uk/112/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2191.22(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519332