5,5'-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1-methyl-1<i>H</i>-1,2,3,4-tetrazole)
He, Dan-Feng; Deng, Jin-Jun; Zhou, Fu-Jiang; Liu, Hong-Sheng; Wang, Li-Min; Acta Crystallographica Section E 67 (2011) o3063–; doi:10.1107/S1600536811043182

data_2232221
_publ_section_title
;
 5,5'-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1-methyl-1<i>H</i>-1,2,3,4-tetrazole)
;
_journal_coeditor_code           FB2238
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3063
_journal_paper_doi               10.1107/S1600536811043182
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 N8 S2'
_chemical_formula_moiety         'C12 H14 N8 S2'
_chemical_formula_sum            'C12 H14 N8 S2'
_chemical_formula_weight         334.43
_chemical_name_common
;
5,5'-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1-
methyl-1<i>H</i>-1,2,3,4-tetrazole)
;
_chemical_name_systematic
;
1-methyl-5-({4-[(1-methyl-1<i>H</i>-1,2,3,4-tetrazol-5-
yl)sulfanylmethyl]phenyl}methylsulfanyl)-1<i>H</i>-1,2,3,4-tetrazole
;
_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                 126.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.464(4)
_cell_length_b                   7.6392(18)
_cell_length_c                   13.625(3)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      3.01
_cell_volume                     1534.8(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6541
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0582P)^2^+0.9815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1412
_reflns_number_total             1758
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232221
_cod_database_fobs_code          2232221