1,4-Dimethoxy-13b,13c-diphenyl-6<i>H</i>,13<i>H</i>-5,7,12,13b,13c,14-hexahydro-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-6,13-dione chloroform solvate
Wang, Yu-Zhou; Wang, Zhi-Guo; Li, Lin; Acta Crystallographica Section E 63 (2007) o4711–o4711; doi:10.1107/S1600536807057108

data_2216816
_publ_section_title
;1,4-Dimethoxy-13b,13c-diphenyl-6<i>H</i>,13<i>H</i>-5,7,12,13b,13c,14-hexahydro-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-6,13-dione
 chloroform solvate
;
_journal_coeditor_code           TK2212
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4711
_journal_page_last               o4711
_journal_paper_doi               10.1107/S1600536807057108
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H30 N4 O4, C H Cl3'
_chemical_formula_moiety         'C34 H30 N4 O4, C H Cl3'
_chemical_formula_sum            'C35 H31 Cl3 N4 O4'
_chemical_formula_weight         677.99
_chemical_name_systematic
;
1,4-Dimethoxy-13b,l3c-diphenyl-6H,13H-5,7,12,13b,13c,14-Hexahydro-
5a,6a,l2a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-6,13-dione
chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.652(3)
_cell_angle_beta                 87.539(3)
_cell_angle_gamma                68.087(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0635(17)
_cell_length_b                   12.5197(19)
_cell_length_c                   14.174(2)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.1
_cell_volume                     1630.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8674
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                3004
_reflns_number_total             5658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2212.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216816
_cod_database_fobs_code          2216816