Crystal structure of 2,3,5,6-tetrakis[(methylsulfanyl)methyl]pyrazine
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) o887–o888; doi:10.1107/S1600536814011246

data_2239863
_publ_section_title
;
 Crystal structure of 2,3,5,6-tetrakis[(methylsulfanyl)methyl]pyrazine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o887
_journal_page_last               o888
_journal_paper_doi               10.1107/S1600536814011246
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H20 N2 S4'
_chemical_formula_moiety         'C12 H20 N2 S4'
_chemical_formula_sum            'C12 H20 N2 S4'
_chemical_formula_weight         320.54
_chemical_name_systematic
;
2,3,5,6-Tetrakis[(methylsulfanyl)methyl]pyrazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.635(6)
_cell_angle_beta                 107.539(5)
_cell_angle_gamma                99.462(9)
_cell_formula_units_Z            1
_cell_length_a                   6.6773(6)
_cell_length_b                   6.9433(4)
_cell_length_c                   9.5135(5)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.80
_cell_measurement_theta_min      14.15
_cell_volume                     397.61(5)
_computing_cell_refinement       '<i>STADI4</i> (Stoe & Cie, 1997)'
_computing_data_collection       '<i>STADI4</i> (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe AED2 four-circle'
_diffrn_measurement_method       2\q/\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  0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.343
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0451P)^2^+0.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1283
_reflns_number_total             1478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb0006sup1.cif
_cod_data_source_block           I
_cod_database_code               2239863
_cod_database_fobs_code          2239863
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              504
_shelx_res_checksum              76906
_shelxl_version_number           2.013