Does [I3]+ Act as an "[I]+" Donor to CH3CN and N2O? Structure of [H3CCN-I-NCCH3]+[AsF6]-
Margaret-Jane Crawford; Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Jan M. Welch; Inorganic Chemistry 48 (2009) 9983–9985; doi:10.1021/ic9015492

data_4303520
_publ_contact_author_address
;                                                      
Department Chemie                                      
Ludwig-Maximilians Universit\"at                       
Butenandtstra\&se 5-13 (Haus D)                        
D-81377 M\"unchen                                      
Bundesrepublik Deutschland                             
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-77492
_publ_contact_author_name        'Thomas M. Klapo\"tke'
_publ_section_title
;
Does [I3]+ Act as an "[I]+" Donor to CH3CN and N2O? Structure of
[H3CCN-I-NCCH3]+[AsF6]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9983
_journal_page_last               9985
_journal_paper_doi               10.1021/ic9015492
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C4 H6 I N2, As F6'
_chemical_formula_sum            'C4 H6 As F6 I N2'
_chemical_formula_weight         397.93
_chemical_name_common            'bis(acetonitrile)iodonium hexafluoroarsenate'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-07-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.10870(10)
_cell_length_b                   10.10870(10)
_cell_length_c                   10.10870(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1032.966(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            699
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         6.70
_exptl_absorpt_coefficient_mu    6.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0143
_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^)+(0.0181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0355
_reflns_number_gt                249
_reflns_number_total             390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9015492_si_001.cif
_cod_data_source_block           v1
_cod_database_code               4303520