Crystal Structure of Benzene-Solvate of Bis(benzophenone) Azine: A Color Polymorph
IMAI, Kazunori; TAKAHASHI, Mai; ISHII, Rie; KOBAYASHI, Keiji; X-ray Structure Analysis Online 27 (2011) 75–; doi:10.2116/xraystruct.27.75

data_1551739
_publ_section_title
;
 Crystal Structure of Benzene-Solvate of Bis(benzophenone) Azine: A Color
 Polymorph
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              75
_journal_paper_doi               10.2116/xraystruct.27.75
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C26 H20 N2 ,C6 H6 '
_chemical_formula_sum            'C32 H26 N2'
_chemical_formula_weight         438.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.01(2)
_cell_angle_beta                 64.23(2)
_cell_angle_gamma                67.39(2)
_cell_formula_units_Z            1
_cell_length_a                   8.646(6)
_cell_length_b                   9.096(5)
_cell_length_c                   9.217(6)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     601.9(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9835
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1978
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0022Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1965
_reflns_number_total             2745
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            27_75_1.cif
_cod_data_source_block           '_MT-2a'
_cod_original_cell_volume        601.9(6)
_cod_original_formula_sum        'C32 H26 N2 '
_cod_database_code               1551739