1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane
Mulla, Karimulla; Zhao, Yuming; Dawe, Louise N.; Acta Crystallographica Section E 68 (2012) o3298–o3299; doi:10.1107/S1600536812045254

data_2236852
_publ_section_title
;
 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane
;
_journal_coeditor_code           FB2271
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3298
_journal_page_last               o3299
_journal_paper_doi               10.1107/S1600536812045254
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C58 H44 N6 S8'
_chemical_formula_moiety         'C58 H44 N6 S8'
_chemical_formula_sum            'C58 H44 N6 S8'
_chemical_formula_weight         1081.47
_chemical_name_systematic
;
1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}-
1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.846(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.906(4)
_cell_length_b                   14.737(3)
_cell_length_c                   21.570(5)
_cell_measurement_reflns_used    12368
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     4996(2)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009), <i>publCIF</i> (Westrip,
2010)
and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Eulerian 3 circle'
_diffrn_measurement_device_type  'Rigaku AFC8'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24431
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0767P)^2^+8.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                4127
_reflns_number_total             5169
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2271.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236852
_cod_database_fobs_code          2236852