A bidentate Lewis acid with a telluronium ion as an anion-binding site.
Zhao, Haiyan; Gabbaï, François P; Nature chemistry 2 (2010) 984–990; doi:10.1038/nchem.838

data_1508134
_publ_section_title
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 A bidentate Lewis acid with a telluronium ion as an anion-binding site.
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_journal_issue                   11
_journal_name_full               'Nature chemistry'
_journal_page_first              984
_journal_page_last               990
_journal_paper_doi               10.1038/nchem.838
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C35 H36 B Te, C F3 O3 S'
_chemical_formula_sum            'C36 H36 B F3 O3 S Te'
_chemical_formula_weight         744.12
_chemical_melting_point          ?
_chemical_name_common            none
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.903(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4011(16)
_cell_length_b                   18.828(4)
_cell_length_c                   21.449(4)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      43.778
_cell_measurement_theta_min      4.327
_cell_volume                     3360.5(11)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKE APEX-II CCD'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34535
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0588
_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 w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                4313
_reflns_number_total             6613
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nchem.838-s4.cif
_cod_data_source_block           '[1]OTf'
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3360.6(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508134
_plat432_alert_2_a
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PROBLEM: Short Inter X...Y Contact  Te1    ..  O3      ..       2.90 Ang.
RESPONSE: This can be attributed to the short contacts between telluronium and oxygen.
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_plat231_alert_4_b
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PROBLEM: Hirshfeld Test (Solvent)   S1     --  O2      ..      10.57 su,
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
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_plat250_alert_2_c
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PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.46
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
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_plat342_alert_3_c
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PROBLEM: Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
;
_plat231_alert_4_c
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PROBLEM: Hirshfeld Test (Solvent)   S1     --  O1      ..       6.89 su
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
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_plat234_alert_4_c
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PROBLEM: Large Hirshfeld Difference C31    --  C32     ..       0.18 Ang.
         Large Hirshfeld Difference S1    --  C36     ..       0.18 Ang.
         Large Hirshfeld Difference F1    --  C36     ..       0.20 Ang.
         Large Hirshfeld Difference F3    --  C36     ..       0.19 Ang.
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
;
_plat244_alert_4_c
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PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of          S1
         Low   'Solvent' Ueq as Compared to Neighbors of          C36
RESPONSE: This can be attributed to the slight disorder of the triflate anion.
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