3,6-Di-4-pyridylpyrrolo[3,4-<i>c</i>]pyrrole-1,4(2<i>H</i>,5<i>H</i>)-dione
Mizuguchi, Jin; Imoda, Tomohiko; Takahashi, Hiroo; Acta Crystallographica Section E 61 (2005) o500–o502; doi:10.1107/S1600536805002114

data_2205117
_publ_section_title
;
 3,6-Di-4-pyridylpyrrolo[3,4-<i>c</i>]pyrrole-1,4(2<i>H</i>,5<i>H</i>)-dione
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o500
_journal_page_last               o502
_journal_paper_doi               10.1107/S1600536805002114
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H10 N4 O2'
_chemical_formula_moiety         'C16 H10 N4 O2'
_chemical_formula_sum            'C16 H10 N4 O2'
_chemical_formula_weight         290.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7220(10)
_cell_length_b                   6.263(3)
_cell_length_c                   26.506(9)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.3
_cell_volume                     616.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPIII (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 0.9561
_diffrn_measured_fraction_theta_max 0.9561
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, \d \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.246
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6710
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             300.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1089
_refine_ls_R_factor_gt           0.2410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.187[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5649
_reflns_number_gt                711
_reflns_number_total             1089
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            lh6349.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205117
_cod_database_fobs_code          2205117