6,7,6',7'-Tetraphenyl-2,2'-bi[1,3-dithia-5,8-diazacyclopenta[<i>b</i>]naphthalenylidene] chloroform disolvate
Bolligarla, Ramababu; Durgaprasad, Gummadi; Das, Samar K.; Acta Crystallographica Section E 67 (2011) o2231–o2232; doi:10.1107/S1600536811029540

data_2231463
_publ_section_title
;
 6,7,6',7'-Tetraphenyl-2,2'-bi[1,3-dithia-5,8-diazacyclopenta[<i>b</i>]naphthalenylidene]
 chloroform disolvate
;
_journal_coeditor_code           DS2113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2231
_journal_page_last               o2232
_journal_paper_doi               10.1107/S1600536811029540
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C42 H24 N4 S4, 2C H Cl3'
_chemical_formula_moiety         'C42 H24 N4 S4, 2(C H Cl3)'
_chemical_formula_sum            'C44 H26 Cl6 N4 S4'
_chemical_formula_weight         951.63
_chemical_name_common
;
6,7,6',7'-Tetraphenyl-2,2'-bi[1,3-dithia-5,8-
diazacyclopenta[<i>b</i>]naphthalenylidene] chloroform disolvate
;
_chemical_name_systematic
;
2-{6,7-dimethyl-2<i>H</i>-[1,3]dithiolo[4,5-<i>g</i>]quinoxalin-2-ylidene}-
6,7-dimethyl-2<i>H</i>-[1,3]dithiolo[4,5-<i>g</i>]quinoxaline
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 97.616(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5359(11)
_cell_length_b                   14.7543(11)
_cell_length_c                   39.771(3)
_cell_measurement_reflns_used    8772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.31
_cell_volume                     8454.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            43023
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16629
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+12.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                16092
_reflns_number_total             16629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2113.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2231463
_cod_database_fobs_code          2231463