4,4',6,6'-Tetrabromo-2,2'-[dithiobis(<i>o</i>-phenylenenitrilomethylidyne)]diphenol
Jin, Li-Xia; Liu, Zheng; Xia, Jin-Hong; Li, Guang-Zhao; Acta Crystallographica Section E 63 (2007) o3854–o3854; doi:10.1107/S1600536807037932

data_2214930
_publ_section_title
4,4',6,6'-Tetrabromo-2,2'-[dithiobis(<i>o</i>-phenylenenitrilomethylidyne)]diphenol
_journal_coeditor_code           AT2337
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3854
_journal_page_last               o3854
_journal_paper_doi               10.1107/S1600536807037932
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H16 Br4 N2 O2 S2'
_chemical_formula_moiety         'C26 H16 Br4 N2 O2 S2'
_chemical_formula_sum            'C26 H16 Br4 N2 O2 S2'
_chemical_formula_weight         772.17
_chemical_name_systematic
;
4,4',6,6'-Tetrabromo-2,2'-[dithiobis(o-phenylenenitrilomethylidyne)]diphenol
;
_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           SHELXL97
_cell_angle_alpha                89.721(3)
_cell_angle_beta                 71.536(2)
_cell_angle_gamma                68.211(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4361(17)
_cell_length_b                   11.4199(18)
_cell_length_c                   12.938(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1346.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7083
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.159
_exptl_absorpt_correction_T_max  0.5779
_exptl_absorpt_correction_T_min  0.2774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2583
_reflns_number_total             4705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2337.cif
_cod_data_source_block           I
_cod_database_code               2214930
_cod_database_fobs_code          2214930