5,5'-Dithiobis(1-phenyl-1<i>H</i>-tetrazole)
Brito, Iván; Cárdenas, Alejandro; Mundaca, Aldo; Villalobos, Hada; López-Rodríguez, Matías; Acta Crystallographica Section E 63 (2007) o2581–o2583; doi:10.1107/S1600536807017291

data_2213618
_publ_section_title
;
 5,5'-Dithiobis(1-phenyl-1<i>H</i>-tetrazole)
;
_journal_coeditor_code           XU2237
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2581
_journal_page_last               o2583
_journal_paper_doi               10.1107/S1600536807017291
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H10 N8 S2'
_chemical_formula_moiety         'C14 H10 N8 S2'
_chemical_formula_sum            'C14 H10 N8 S2'
_chemical_formula_weight         354.42
_chemical_melting_point          418
_chemical_name_systematic
;
5,5'-Dithiobis(1-phenyl-1H-tetrazole)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.97(2)
_cell_angle_beta                 89.382(10)
_cell_angle_gamma                74.66(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2410(10)
_cell_length_b                   9.2360(14)
_cell_length_c                   11.7760(19)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.6
_cell_volume                     749.7(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f  and \w scans with \k offsets'
_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  0.055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.37
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.097(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.2582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                2979
_reflns_number_total             3524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2237.cif
_cod_data_source_block           I
_cod_database_code               2213618
_cod_database_fobs_code          2213618