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_1571154
_publ_section_title
;
 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            'C8 H4 N2 Se2'
_chemical_formula_weight         286.05
_chemical_name_common            '3b in manuscript'
_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
_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                90
_cell_angle_beta                 96.9877(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1984(7)
_cell_length_b                   8.1335(12)
_cell_length_c                   12.0157(18)
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      3.03
_cell_volume                     407.26(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.930
_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
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4782
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.249
_diffrn_reflns_theta_min         3.031
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    9.013
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4530
_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            brown
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       plank
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0254P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                969
_reflns_number_total             1120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00460d2.cif
_cod_data_source_block           chr33
_cod_depositor_comments
'Adding full bibliography for 1571152--1571156.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571154
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              93729
_shelx_hkl_checksum              18724