4,4',5,5'-Tetraphenyl-3,3'-[methylidenebis(sulfanediyl)]bis(4<i>H</i>-1,2,4-triazole)
Zhao, Bing; Liu, Zhuo; Gao, Yan; Song, Bo; Deng, Qi-gang; Acta Crystallographica Section E 66 (2010) o2814–; doi:10.1107/S1600536810040729

data_2227363
_publ_section_title
;
 4,4',5,5'-Tetraphenyl-3,3'-[methylidenebis(sulfanediyl)]bis(4<i>H</i>-1,2,4-triazole)
;
_journal_coeditor_code           CV2773
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2814
_journal_paper_doi               10.1107/S1600536810040729
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H22 N6 S2'
_chemical_formula_moiety         'C29 H22 N6 S2'
_chemical_formula_sum            'C29 H22 N6 S2'
_chemical_formula_weight         518.65
_chemical_name_common
;
Bis(4,5-diphenyl-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl)methane
;
_chemical_name_systematic
;
4,4',5,5'-Tetraphenyl-3,3'-[methylidenebis(sulfanediyl)]bis(4<i>H</i>-
1,2,4-triazole)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.449(6)
_cell_length_b                   8.2759(17)
_cell_length_c                   9.7353(19)
_cell_measurement_reflns_used    6468
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      1.337
_cell_volume                     2453.2(8)
_computing_cell_refinement       'Crystalclear (Rigaku/MSC, 1999)'
_computing_data_collection       'Crystalclear (Rigaku/MSC, 1999)'
_computing_data_reduction        'Crystalclear (Rigaku/MSC, 1999)'
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17244
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku/MSC, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.5471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                1970
_reflns_number_total             2147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2773.cif
_cod_data_source_block           I
_cod_original_cell_volume        2453.2(9)
_cod_database_code               2227363
_cod_database_fobs_code          2227363