Exploring the chemistry of free CI3+: reactions with the weak Lewis bases PX3 (X = Cl-I), AsI3 and Et2O.
Raabe, Ines; Röhr, Caroline; Krossing, Ingo; Dalton transactions (Cambridge, England : 2003)  (2007) 5376–5386; doi:10.1039/b711639j

data_7006281
_publ_section_title
;
 Exploring the chemistry of free CI3+: reactions with the weak Lewis
 bases PX3 (X = Cl-I), AsI3 and Et2O.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5376
_journal_page_last               5386
_journal_paper_doi               10.1039/b711639j
_journal_year                    2007
_chemical_formula_sum            'C5 Al2 F55 I6 O6 P'
_chemical_formula_weight         2047.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.243(3)
_cell_length_b                   16.325(3)
_cell_length_c                   13.139(3)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.56
_cell_volume                     2830.8(11)
_computing_cell_refinement       '<i>CELL</i> (STOE, 2003)'
_computing_data_collection       '<i>XPOSE</i> (STOE, 2003)'
_computing_data_reduction        '<i>XRED</i> (STOE, 2003)'
_computing_molecular_graphics    '<i>Diamond 3.1</i> (Crystal Impact, 2006)'
_computing_publication_material  '<i>SHELXL-97</i> (Sheldrick, 1997)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \f-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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20232
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    3.556
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1133P)^2^+47.9981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2508
_reflns_number_total             2876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711639j.txt
_cod_data_source_block           i843mono
_cod_original_cell_volume        2830.9(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7006281