Reaction of imidazoline-2-selone derivatives with mesityltellurenyl iodide: a unique example of a 3c-4e Se→Te←Se three-body system embedding a tellurenyl cation
Aragoni, M. Carla; Arca, Massimiliano; Blake, Alexander J.; Cadoni, Enzo; Copolovici, Lucian O.; Isaia, Francesco; Lippolis, Vito; Murgia, Sergio; Pop, Alexandra M.; Silvestru, Cristian; Tidey, Jeremiah P.; Varga, Richard A.; New Journal of Chemistry 43 (2019) 11821–; doi:10.1039/C9NJ01593K

data_7058483
_publ_section_title
;
 Reaction of imidazoline-2-selone derivatives with mesityltellurenyl
 iodide: a unique example of a 3c-4e Se\\rightarrow Te\\leftarrow Se
 three-body system embedding a tellurenyl cation
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11821
_journal_paper_doi               10.1039/C9NJ01593K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C27 H34 I2 N4 Se2 Te2, 2(C H2 Cl2)'
_chemical_formula_sum            'C29 H38 Cl4 I2 N4 Se2 Te2'
_chemical_formula_weight         1251.35
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.016(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2052(17)
_cell_length_b                   15.2199(16)
_cell_length_c                   16.6992(17)
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.33
_cell_volume                     4067.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_platon_squeeze_void_content     '2(C H2 Cl2)'
_refine_diff_density_max         1.948
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0903
_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^)+(0.0557P)^2^+66.9394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6283
_reflns_number_total             7157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01593k2.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
'Adding full bibliography for 7058482--7058483.cif.'
_cod_database_code               7058483
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.498
_shelx_res_checksum              58152
_shelx_fab_checksum              63761