Synthesis and structural properties of <i>para</i>-diselenopyrazines.
Hüßler, Christopher; Dietl, Martin C.; Kahle, Justin; Lopes, Eric F.; Kawamura, Miku; Krämer, Petra; Rominger, Frank; Rudolph, Matthias; Hachiya, Iwao; Hashmi, A Stephen K; Chemical communications (Cambridge, England) 60 (2024) 3786–3789; doi:10.1039/d4cc00460d

data_1571156
_publ_section_title
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 Synthesis and structural properties of <i>para</i>-diselenopyrazines.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3786
_journal_page_last               3789
_journal_paper_doi               10.1039/d4cc00460d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C30 H32 N2 Se2'
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_chemical_name_common            '3f in manuscript'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                75.701(4)
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_cell_angle_gamma                80.513(3)
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_cell_measurement_temperature    200(2)
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_cell_volume                     639.70(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            11314
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.7053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plank
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_exptl_crystal_size_max          0.392
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_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.479
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1875
_reflns_number_total             2689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00460d2.cif
_cod_data_source_block           chr28
_cod_depositor_comments
'Adding full bibliography for 1571152--1571156.cif.'
_cod_database_code               1571156
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_shelx_hkl_checksum              91833