A large delocalized π-electron system: diquinoxalino[2,3-<i>a</i>:2',3'-<i>c</i>]phenazine chloroform solvate
Du, Miao; Bu, Xian-He; Biradha, Kumar; Acta Crystallographica Section C 57 (2001) 199–200; doi:10.1107/S0108270100017443

data_2011754
_publ_section_title
;
 A large delocalized \p-electron system:
 diquinoxalino[2,3-<i>a</i>:2',3'-<i>c</i>]phenazine chloroform solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              199
_journal_page_last               200
_journal_paper_doi               10.1107/S0108270100017443
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 N6 H12 , C H Cl3 '
_chemical_formula_sum            'C25 H13 Cl3 N6'
_chemical_formula_weight         503.76
_chemical_name_systematic
' Diquinoxalino[2,3-a:2*,3*-c]phenazine chloroform'
_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                90.00
_cell_angle_beta                 103.897(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5061(19)
_cell_length_b                   5.3820(5)
_cell_length_c                   20.976(2)
_cell_measurement_reflns_used    10967
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.00
_cell_volume                     2137.6(4)
_computing_cell_refinement       'SAINT  (Siemens, 1996)'
_computing_data_collection       'SMART  (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP  (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'Siemens CCD X-ray diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0617
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11035
_diffrn_reflns_theta_max         27.90
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .458
_exptl_absorpt_correction_T_max  .9345
_exptl_absorpt_correction_T_min  .7364
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .290
_refine_diff_density_min         -.394
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .814
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4988
_refine_ls_R_factor_gt           .0465
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0927
_reflns_number_gt                1991
_reflns_number_total             4988
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            de1159.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2137.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011754