One-pot synthesis of unsubstituted and methyl substituted-pyrazinyl diselenides and monoselenides: structural, optical property characterization and DFT calculations
Kushwah, Nisha; Chopade, Suresh M.; Wadawale, Amey; Sharma, P.; Kedarnath, G.; RSC Advances 13 (2023) 36392–36402; doi:10.1039/D3RA06591J

data_7247873
_publ_section_title
;
 One-pot synthesis of unsubstituted and methyl substituted-pyrazinyl
 diselenides and monoselenides: structural, optical property
 characterization and DFT calculations
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              36392
_journal_page_last               36402
_journal_paper_doi               10.1039/D3RA06591J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C12 H14 N4 Se2'
_chemical_formula_weight         372.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.706(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.61310(10)
_cell_length_b                   5.38780(10)
_cell_length_c                   23.1681(4)
_cell_measurement_reflns_used    6665
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.6720
_cell_measurement_theta_min      3.8600
_cell_volume                     697.18(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9271
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.587
_diffrn_reflns_theta_min         3.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0414P)^2^+0.2434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1283
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06591j2.cif
_cod_data_source_block           nkk-62-red
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247873
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.736
_oxdiff_exptl_absorpt_empirical_full_min 0.555
_oxdiff_exptl_absorpt_empirical_full_max 3.605
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              65154
_shelx_hkl_checksum              98994