Experimental evidence for hypercoordination in triorganotelluronium halides with 2-(Me2NCH2)C6H4 groups
Beleagă, Anca; Denes, Eleonora; Silvestru, Cristian; Silvestru, Anca; New Journal of Chemistry 43 (2019) 11585–; doi:10.1039/C9NJ02530H

data_7058534
_publ_section_title
;
 Experimental evidence for hypercoordination in triorganotelluronium
 halides with 2-(Me2NCH2)C6H4 groups
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11585
_journal_paper_doi               10.1039/C9NJ02530H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C21 H22 I N Te'
_chemical_formula_weight         542.89
_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-2018/3
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.827(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.610(3)
_cell_length_b                   8.9780(10)
_cell_length_c                   20.371(2)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.36
_cell_volume                     4174.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.892
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0312P)^2^+8.7751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5846
_reflns_number_total             7357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02530h2.cif
_cod_data_source_block           312RICH
_cod_depositor_comments
'Adding full bibliography for 7058527--7058534.cif.'
_cod_original_cell_volume        4174.2(8)
_cod_database_code               7058534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.653
_shelx_res_checksum              95772