Air-stable Aryl Derivatives of the Pentafluoroorthotellurate
Wegener, Daniel; Hoffmann, Kurt F.; Pérez-Bitrián, Alberto; Bayindir, Ilayda; Hadi, Amiera Nadien; Wiesner, Anja; Riedel, Sebastian; Chemical Communications  (2022) –; doi:10.1039/D2CC03936B

data_7130486
_publ_section_title
;
 Air-stable Aryl Derivatives of the Pentafluoroorthotellurate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03936B
_journal_year                    2022
_chemical_formula_moiety         'C6 H5 F4 O Te, C24 H20 P'
_chemical_formula_sum            'C30 H25 F4 O P Te'
_chemical_formula_weight         636.07
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2055(3)
_cell_length_b                   14.9302(4)
_cell_length_c                   15.5064(5)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      33.081
_cell_measurement_theta_min      2.876
_cell_volume                     2502.96(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.927
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.0179
_exptl_absorpt_correction_T_min  0.0048
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1298 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.8926. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.081
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0328P)^2^+3.9651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5691
_reflns_number_total             6204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03936b2.cif
_cod_data_source_block           p21_c
_cod_database_code               7130486
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C24(H24), C6(H6), C12(H12), C27(H27), C18(H18), C30(H30), C8(H8),
 C28(H28), C23(H23), C17(H17), C2(H2), C16(H16), C20(H20), C25(H25), C15(H15),
 C5(H5), C11(H11), C3(H3), C29(H29), C9(H9), C10(H10), C21(H21), C22(H22),
 C4(H4)
;
_shelx_res_checksum              13229
_shelx_hkl_checksum              83899
_olex2_submission_special_instructions 'No special instructions were received'