<i>rac</i>-12a,11b-Diphenyl-1,2,3,4,5,11-hexahydro-2,3,4a,5a,10a,11a-hexaazabenz[<i>f</i>]indeno[2,1,8-<i>ija</i>]naphth[2,3-<i>f</i>]azulene-1,4,10-trione chloroform solvate
Hu, Sheng-Li; Zhang, Jian-Min; Yan, Gang; Wang, Shuai; Acta Crystallographica Section E 63 (2007) o3909–o3909; doi:10.1107/S1600536807041591

data_2215185
_publ_section_title
;<i>rac</i>-12a,11b-Diphenyl-1,2,3,4,5,11-hexahydro-2,3,4a,5a,10a,11a-hexaazabenz[<i>f</i>]indeno[2,1,8-<i>ija</i>]naphth[2,3-<i>f</i>]azulene-1,4,10-trione
 chloroform solvate
;
_journal_coeditor_code           KP2109
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3909
_journal_page_last               o3909
_journal_paper_doi               10.1107/S1600536807041591
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 N6 O3 . CH Cl3'
_chemical_formula_moiety         'C26 H21 Cl3 N6 O3'
_chemical_formula_sum            'C26 H21 Cl3 N6 O3'
_chemical_formula_weight         571.84
_chemical_name_systematic
;
rac-12a,11b-Diphenyl-1,2,3,4,5,11-hexahydro-2,3,4a,5a,10a,11a-hexaazabenz[f]\
indeno[2,1,8-ija]naphth[2,3-f]azulene-1,4,10-trione chloroform solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3315(12)
_cell_length_b                   8.4507(6)
_cell_length_c                   17.7874(12)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.30
_cell_volume                     2596.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26236
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1P)^2^+0.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                3995
_reflns_number_total             5081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2215185
_cod_database_fobs_code          2215185