3,3'-(1,4-Dioxopyrrolo[3,4-<i>c</i>]pyrrole-3,6-diyl)dibenzonitrile dimethylacetamide disolvate
Mizuguchi, Jin; Arai, Ayako; Acta Crystallographica Section E 62 (2006) o4382–o4384; doi:10.1107/S1600536806035677

data_2210742
_publ_section_title
;
 3,3'-(1,4-Dioxopyrrolo[3,4-<i>c</i>]pyrrole-3,6-diyl)dibenzonitrile
 dimethylacetamide disolvate
;
_journal_coeditor_code           OB2060
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4382
_journal_page_last               o4384
_journal_paper_doi               10.1107/S1600536806035677
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H10 N4 O2 , 2C4 H9 N O'
_chemical_formula_moiety         'C20 H10 N4 O2 , 2C4 H9 N O'
_chemical_formula_sum            'C28 H28 N6 O4'
_chemical_formula_weight         512.56
_chemical_name_systematic
;3,3'-(1,4-dioxopyrrolo[3,4-c]pyrrole-3,6-diyl)dibenzonitrile
 dimethylacetamide
disolvate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.18(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.129(5)
_cell_length_b                   4.020(5)
_cell_length_c                   20.676(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      10.5
_cell_volume                     1293.8(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3078
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        22.0
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2975
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3471
_reflns_number_gt                665
_reflns_number_total             2975
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2060.cif
_cod_data_source_block           I
_cod_database_code               2210742
_cod_database_fobs_code          2210742