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_7058531
_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_moiety         'C18 H25 Cl N2 O Te'
_chemical_formula_sum            'C18 H25 Cl N2 O Te'
_chemical_formula_weight         448.45
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-13 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.320(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.058(2)
_cell_length_b                   10.259(2)
_cell_length_c                   17.370(4)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.32
_cell_volume                     1938.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt,
 M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
 J. Appl. Cryst. 37, 335-338.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17848
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_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.568
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_exptl_absorpt_process_details
; SADABS - V2.03 (Bruker 2001)was used for 
absorption  correction. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
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_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^)+(0.0229P)^2^+0.8062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             3394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02530h2.cif
_cod_data_source_block           154ale
_cod_depositor_comments
'Adding full bibliography for 7058527--7058534.cif.'
_cod_original_cell_volume        1938.5(7)
_cod_database_code               7058531
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.709
_shelx_res_checksum              2568