Crystal structures and Hirshfeld surface analyses of two new tetrakis-substituted pyrazines and a degredation product
Tesouro Vallina, Ana; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 404–409; doi:10.1107/S2056989020002133

data_2243294
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of two new
 tetrakis-substituted pyrazines and a degredation product
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              404
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989020002133
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H32 N6'
_chemical_formula_moiety         'C16 H32 N6'
_chemical_formula_sum            'C16 H32 N6'
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_chemical_name_systematic
1,1',1'',1'''-(Pyrazine-2,3,5,6-tetrayl)tetrakis(<i>N</i>,<i>N</i>-dimethylmethanamine)
_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                 101.663(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7577(14)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      12.6
_cell_volume                     980.2(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>,  2020)
;
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;
<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
;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe--Siemens AED2, 4-circle'
_diffrn_measurement_method       '\w/\2q scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         25.456
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_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             340
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_exptl_crystal_size_mid          0.53
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_refine_diff_density_min         -0.118
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(<i>SHELXL2018/3</i>; Sheldrick, 2015)
;
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_refine_ls_number_parameters     105
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0488P)^2^+0.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                1111
_reflns_number_total             1818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2023sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243294
_cod_database_fobs_code          2243294
_shelx_hkl_checksum              17029
_shelx_res_checksum              66935