The Cl2O2+ Cation: Preparation and Structural Investigation of Cl2O2+SbF6- and Cl2O2+Sb2F11-
Thomas Drews; Wolfram Koch; Konrad Seppelt; Journal of the American Chemical Society 121 (1999) 4379–4384; doi:10.1021/ja984474y

data_4116385
_publ_contact_author
;
     Prof. Dr. Konrad Seppelt
     Institut f\"ur Anorganische und Analytische Chemie
     Freie Universit\"at Berlin
     Fabeckstr. 34-36
     14195 Berlin
     Bundesrepublik Deutschland
;
_publ_contact_author_email       seppelt@chemie.fu-berlin.de
_publ_contact_author_fax         '049 30 8382424'
_publ_contact_author_phone       '049 30 8384289'
_publ_section_title
;
 The Cl2O2+ Cation: Preparation and Structural Investigation of
 Cl2O2+SbF6- and Cl2O2+Sb2F11-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4379
_journal_page_last               4384
_journal_paper_doi               10.1021/ja984474y
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'Cl1.5 F8 Sb1.5'
_chemical_formula_weight         387.80
_chemical_name_systematic
; 
 Trichloroniumhexadecafluorotriantimonate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.213(2)
_cell_length_b                   11.8980(10)
_cell_length_c                   11.308(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130
_cell_measurement_theta_max      21
_cell_measurement_theta_min      20
_cell_volume                     1508.6(4)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'Molen Delft Instruments'
_computing_molecular_graphics    Schakal
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       Omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1518
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_time  '14400 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.024
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+6.9856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1159
_reflns_number_total             1440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja984474y_5.cif
_cod_data_source_block           cl3sb3f16
_cod_original_formula_sum        'Cl1.50 F8 Sb1.50'
_cod_database_code               4116385