Copper coordination compounds with (5Z,5Z′)-2,2′-(alkane-α,ω-diyldiselenyl)-bis-5-(2-pyridylmethylene)-3,5-dihydro-4H-imidazol-4-ones. Comparison with sulfur analogue
Finko, Alexander V.; Sokolov, Anatolii I.; Guk, Dmitry A.; Tafeenko, Victor A.; Moiseeva, Anna A.; Skvortsov, Dmitry A.; Stomakhin, Andrei A.; Beloglazkin, Andrei A.; Borisov, Roman S.; Pergushov, Vladimir I.; Melnikov, Mikhail Ya.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.; RSC Advances 12 (2022) 7133–7148; doi:10.1039/D1RA08995A

data_7244556
_publ_section_title
;
 Copper coordination compounds with
 (5Z,5Z&#x2032;)-2,2&#x2032;-(alkane-\a,\w-diyldiselenyl)-bis-5-(2-pyridylmethylene)-3,5-dihydro-4H-imidazol-4-ones.
 Comparison with sulfur analogue
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7133
_journal_page_last               7148
_journal_paper_doi               10.1039/D1RA08995A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C13 H12 N3 O Se'
_chemical_formula_sum            'C13 H12 N3 O Se'
_chemical_formula_weight         305.22
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8328(2)
_cell_length_b                   14.7453(3)
_cell_length_c                   12.9522(2)
_cell_measurement_reflns_used    10590
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      4.59
_cell_volume                     1288.21(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13255
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.496
_diffrn_reflns_theta_min         4.577
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             612
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             2441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08995a2.cif
_cod_data_source_block           FIN1329
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244556
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84306