A monoclinic polymorph of 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).
Argibay-Otero, Saray; Gómez-Paz, Olaya; Carballo, Rosa; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1523–1525; doi:10.1107/S205698901701341X

data_2311438
_publ_section_title
;
 A monoclinic polymorph of
 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S205698901701341X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H10 N8 S2'
_chemical_formula_moiety         'C6 H10 N8 S2'
_chemical_formula_sum            'C6 H10 N8 S2'
_chemical_formula_weight         258.34
_chemical_melting_point          144
_chemical_name_systematic
;
1,2-Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.643(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2456(10)
_cell_length_b                   13.7471(17)
_cell_length_c                   9.6878(12)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.47
_cell_volume                     1097.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.248
_refine_ls_extinction_coef       0.0376(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2014; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.4930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2620
_reflns_number_total             2725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5392sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311438
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.916
_shelx_hkl_checksum              1688
_shelx_res_checksum              97548