Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methane
Wei, Wei; Xia, Zheng-qiang; Chen, San-ping; Gao, Sheng-li; Acta Crystallographica Section E 67 (2011) o999–; doi:10.1107/S1600536811011007

data_2229774
_publ_section_title
;
 Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methane
;
_journal_coeditor_code           NG5140
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o999
_journal_paper_doi               10.1107/S1600536811011007
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H8 N8 S2'
_chemical_formula_moiety         'C5 H8 N8 S2'
_chemical_formula_sum            'C5 H8 N8 S2'
_chemical_formula_weight         244.31
_chemical_name_common            Bis(1-methyl-1H-tetrazol-5-ylsulfanyl)methane
_chemical_name_systematic
;
Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methane
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.415(3)
_cell_length_b                   7.314(3)
_cell_length_c                   22.204(8)
_cell_measurement_reflns_used    214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      2.5
_cell_volume                     1041.8(7)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CBruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4692
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9616
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake-like
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0000P)^2^+0.7202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                482
_reflns_number_total             936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5140.cif
_cod_data_source_block           I
_cod_original_cell_volume        1041.9(7)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               2229774
_cod_database_fobs_code          2229774