Coupling between 2-pyridylselenyl chloride and phenylselenocyanate: synthesis, crystal structure and non-covalent interactions
Temesgen, Ayalew W.; Tskhovrebov, Alexander G.; Artemjev, Alexey A.; Kubasov, Alexey S.; Novikov, Alexander S.; Borisov, Alexander V.; Kirichuk, Anatoly A.; Kritchenkov, Andreii S.; Le, Tuan Anh; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024008831

data_2023252
_publ_section_title
;
 Coupling between 2-pyridylselenyl chloride and phenylselenocyanate:
 synthesis, crystal structure and non-covalent interactions
;
_journal_coeditor_code           JW2003
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024008831
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C12 H9 N2 Se2 + , Cl - , 0.352C H2 Cl2'
_chemical_formula_moiety         'C12 H9 N2 Se2, 0.352(C H2 Cl2), Cl'
_chemical_formula_sum            'C12.35 H9.7 Cl1.7 N2 Se2'
_chemical_formula_weight         404.50
_chemical_name_systematic
;
3-(Phenylselanyl)[1,2,4]selenadiazolo[4,5-<i>a</i>]pyridin-4-ylium chloride
dichloromethane
;
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 115.337(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.087(3)
_cell_length_b                   11.758(5)
_cell_length_c                   11.991(3)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.005
_cell_measurement_theta_min      2.564
_cell_volume                     1412.8(8)
_computing_cell_refinement
;
SAINT V8.40A (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40A (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             779
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0153P)^2^+6.8557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2649
_reflns_number_total             3394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jw2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12.35 H9.70 Cl1.70 N2 Se2'
_cod_database_code               2023252
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.666
_shelx_hkl_checksum              54199
_shelx_res_checksum              43627