2,3,5,6-Tetrakis{[(pyridin-2-yl)sulfanyl]methyl}pyrazine
Assoumatine, Tokouré; Stoeckli-Evans, Helen; IUCrData 1 (2016) x161977–; doi:10.1107/S2414314616019775

data_1544790
_publ_section_title
;
 2,3,5,6-Tetrakis{[(pyridin-2-yl)sulfanyl]methyl}pyrazine
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161977
_journal_paper_doi               10.1107/S2414314616019775
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C28 H24 N6 S4'
_chemical_formula_moiety         'C28 H24 N6 S4'
_chemical_formula_sum            'C28 H24 N6 S4'
_chemical_formula_weight         572.77
_chemical_name_systematic
;
2,3,5,6-Tetrakis{[(pyridin-2-yl)sulfanyl]methyl}pyrazine
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.766(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8139(12)
_cell_length_b                   7.4803(11)
_cell_length_c                   15.5204(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      14.0
_cell_volume                     1362.0(3)
_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
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe AED2 four-circle'
_diffrn_measurement_method       '\w/2\q 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  0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3360
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.643
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.0034(4)
_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   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0077P)^2^+2.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1590
_reflns_number_total             2523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4103sup1.cif
_cod_data_source_block           I
_cod_database_code               1544790
_cod_database_fobs_code          1544790
_shelx_hkl_checksum              56934
_shelx_res_checksum              95640
_shelxl_version_number           2014/6