Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a Novel Diaryltellurium Acetimidate.
Mallow, Ole; Bolsinger, Jens; Finke, Pamela; Hesse, Malte; Chen, Yu-Sheng; Duthie, Andrew; Grabowsky, Simon; Luger, Peter; Mebs, Stefan; Beckmann, Jens; Journal of the American Chemical Society 136 (2014) 10870–10873; doi:10.1021/ja505648x

data_4122320
_publ_section_title
;
 Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium
 Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a
 Novel Diaryltellurium Acetimidate.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10870
_journal_page_last               10873
_journal_paper_doi               10.1021/ja505648x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C26 H27 N3 O Te'
_chemical_formula_sum            'C26 H27 N3 O Te'
_chemical_formula_weight         525.11
_chemical_name_common            'diaryltellurium acetimidate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.601(3)
_cell_length_b                   16.923(3)
_cell_length_c                   20.807(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    12(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     4437.0(16)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        XPREP
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      12(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41330
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114915
_diffrn_reflns_theta_full        17.17
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         14856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.034
_refine_ls_R_Fsqd_factor         0.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                21299
_reflns_number_total             30425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505648x_si_002.cif
_cod_data_source_block           c:vK2Te_acam
_cod_depositor_comments          'Adding full bibliography for 4122320.cif.'
_cod_original_cell_volume        4437.0(15)
_cod_database_code               4122320