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_1571153
_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            'C10 H6 Cl2 N2'
_chemical_formula_weight         225.07
_chemical_name_common            '2c 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                 106.095(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.833(11)
_cell_length_b                   4.114(5)
_cell_length_c                   14.134(17)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.45
_cell_volume                     493.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3053
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.7789
_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    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0770
_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^)+(0.0889P)^2^+1.7738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                684
_reflns_number_total             1059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00460d2.cif
_cod_data_source_block           chr38
_cod_depositor_comments
'Adding full bibliography for 1571152--1571156.cif.'
_cod_original_cell_volume        493.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571153
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              62026
_shelx_hkl_checksum              66875