Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center SeN contacts.
Khrustalev, Victor N.; Grishina, Maria M.; Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Borisova, Galina N.; Osmanov, Vladimir K.; Novikov, Alexander S.; Kirichuk, Anatoly A.; Borisov, Alexander V.; Solari, Euro; Tskhovrebov, Alexander G.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10689–10691; doi:10.1039/d1dt01322j

data_7707653
_publ_section_title
;
 Novel cationic 1,2,4-selenadiazoles: synthesis via addition of
 2-pyridylselenyl halides to unactivated nitriles, structures and
 four-center SeN contacts.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10689
_journal_page_last               10691
_journal_paper_doi               10.1039/d1dt01322j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C7 H7 N2 Se, Cl'
_chemical_formula_sum            'C7 H7 Cl N2 Se'
_chemical_formula_weight         233.56
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0750(4)
_cell_length_b                   9.3531(5)
_cell_length_c                   12.5898(7)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.73
_cell_volume                     822.45(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.604
_diffrn_reflns_theta_min         2.725
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0294P)^2^+0.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2688
_reflns_number_total             3005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01322j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707653--7707655.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707653
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.795
_shelxl_version_number           2013-4
_shelx_res_checksum              90008
_shelx_hkl_checksum              78904