Synthesis and Structural Characterization of C(OTeF5)4 and a Comparative Structural Study of the Isoelectronic B(OTeF5)4- Anion
Matthew D. Moran; Hélène P. A. Mercier; Gary J. Schrobilgen; Inorganic Chemistry 46 (2007) 5034–5045; doi:10.1021/ic700362g

data_4308272
_publ_section_title
;
Synthesis and Structural Characterization of C(OTeF5)4 and a Comparative
Structural Study of the Isoelectronic B(OTeF5)4- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5034
_journal_page_last               5045
_journal_paper_doi               10.1021/ic700362g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C F20 O4 Te4'
_chemical_formula_weight         966.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 92.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9176(4)
_cell_length_b                   17.9965(6)
_cell_length_c                   20.9666(8)
_cell_measurement_temperature    243(2)
_cell_volume                     3738.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25126
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    6.379
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         10976
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                8018
_reflns_number_total             10976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700362g-file004_1.cif
_cod_data_source_block           C(OTeF5)4
_cod_database_code               4308272