N-Coordinated Tellurenium(II) and Telluronium(IV) cations: Synthesis, Structure and Hydrolysis.
Hejda, Martin; Doležal, Lukáš; Blahut, Jan; Hupf, Emanuel; Tydlitat, Jiri; Jambor, Roman; R°užička, Aleš; Beckmann, Jens; Dostál, Libor; Dalton Transactions  (2023) –; doi:10.1039/D3DT02404K

data_7714061
_publ_section_title
;
 N-Coordinated Tellurenium(II) and Telluronium(IV) cations: Synthesis,
 Structure and Hydrolysis.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02404K
_journal_year                    2023
_chemical_formula_moiety         'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_sum            'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_weight         507.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                114.602(3)
_cell_angle_beta                 96.732(3)
_cell_angle_gamma                106.032(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7695(6)
_cell_length_b                   10.5500(8)
_cell_length_c                   10.9648(8)
_cell_measurement_reflns_used    25099
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     854.61(11)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_refine_diff_density_max         0.582
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02404k2.cif
_cod_data_source_block           mo_ld181204Te1
_cod_database_code               7714061
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.569
;
_shelx_res_checksum              9759