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_7006279
_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            'C17 Al Br3 F36 I3 O4 P'
_chemical_formula_weight         1630.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   13.920(3)
_cell_length_b                   30.035(6)
_cell_length_c                   13.924(3)
_cell_measurement_reflns_used    17862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      0.68
_cell_volume                     5821(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            169707
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.366
_refine_diff_density_min         -3.305
_refine_diff_density_rms         0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         17862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.535
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+47.4508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                9712
_reflns_number_total             17862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711639j.txt
_cod_data_source_block           p2n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      ' P 2/n'
_cod_database_code               7006279