Telluroether to Telluroxide Conversion in the Coordination Sphere of a Metal: Oxidation-Induced Umpolung of a Te‒Au Bond
Yang, Haifeng; Lin, Tzu-Pin; Gabbaï, François P.; Organometallics 33 (2014) 4368–; doi:10.1021/om5003073

data_4084341
_publ_section_title
;
 Telluroether to Telluroxide Conversion in the Coordination Sphere of a
 Metal: Oxidation-Induced Umpolung of a Te--Au Bond
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4368
_journal_paper_doi               10.1021/om5003073
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C38 H32 Au Cl5 O P2 Te'
_chemical_formula_weight         1068.39
_chemical_name_common            teop2aucl
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.479(2)
_cell_angle_beta                 109.941(2)
_cell_angle_gamma                99.162(2)
_cell_formula_units_Z            2
_cell_length_a                   11.475(2)
_cell_length_b                   13.030(3)
_cell_length_c                   14.275(3)
_cell_measurement_temperature    97(2)
_cell_volume                     1933.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22528
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.060
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+6.5285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                7835
_reflns_number_total             8992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5003073_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Adding full bibliography for 4084339--4084341.cif.

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H64 Au2 Cl10 O2 P4 Te2'
_cod_original_formula_weight         2136.78
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1933.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084341