2,5-Dihydro-2,5-dimethyl-3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-(diylidene)bis(cyanamide) chloroform disolvate
Mizuguchi, Jin; Acta Crystallographica Section E 59 (2003) o1453–o1454; doi:10.1107/S1600536803019172

data_2202809
_publ_section_title
;2,5-Dihydro-2,5-dimethyl-3,6-diphenylpyrrolo[3,4-<i>c</i>]pyrrole-1,4-(diylidene)bis(cyanamide)
 chloroform disolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1453
_journal_page_last               o1454
_journal_paper_doi               10.1107/S1600536803019172
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C22 H16 N6 , 2C H Cl3'
_chemical_formula_sum            'C24 H18 Cl6 N6'
_chemical_formula_weight         603.16
_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
_cell_angle_beta                 110.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.656(3)
_cell_length_b                   13.768(7)
_cell_length_c                   11.670(5)
_cell_measurement_reflns_used    6142
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      67.6
_cell_measurement_theta_min      4.0
_cell_volume                     1301.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11504
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             612.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2235
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1924
_reflns_number_total             2361
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H18 Cl6 N6 '
_cod_database_code               2202809
_cod_database_fobs_code          2202809