The crystal structures, Hirshfeld surface analyses and energy frameworks of two hexathiapyrazinophane regioisomers; 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane and 2,5,8,11,14,17-hexathia-[9.9](2,5,3,6)-pyrazinophane
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E Crystallographic Communications 76 (2020) 977–; doi:10.1107/S2056989020007057

data_2022163
_publ_section_title
;
 The crystal structures, Hirshfeld surface analyses and energy frameworks
 of two hexathiapyrazinophane regioisomers;
 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane and
 2,5,8,11,14,17-hexathia-[9.9](2,5,3,6)-pyrazinophane
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              977
_journal_paper_doi               10.1107/S2056989020007057
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H24 N2 S6'
_chemical_formula_moiety         'C16 H24 N2 S6'
_chemical_formula_sum            'C16 H24 N2 S6'
_chemical_formula_weight         436.73
_chemical_name_systematic
;
2,5,8,11,14,17-Hexathia-[9.9](2,6,3,5)-pyrazinophane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.722(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4078(7)
_cell_length_b                   9.2511(7)
_cell_length_c                   11.6953(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.85
_cell_volume                     979.79(13)
_computing_cell_refinement
;
CELL (Stoe & Cie, 1998)
;
_computing_data_collection
;
EXPOSE (Stoe & Cie, 1998)
;
_computing_data_reduction
;
INTEGRATE (Stoe & Cie, 1998)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       '1 ircle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.816
_diffrn_reflns_theta_min         2.850
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       rod
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0489P)^2^+1.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1469
_reflns_number_total             1812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2633sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022163
_cod_database_fobs_code          2022163
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.902
_shelx_hkl_checksum              21116
_shelx_res_checksum              12143