Stable CI3+ salts and attempts to prepare CHI2+ and CH2I+
Raabe, Ines; Himmel, Daniel; Müller, Sonja; Trapp, Nils; Kaupp, Martin; Krossing, Ingo; Dalton Transactions  (2008) 946–956; doi:10.1039/b714271d

data_7003201
_publ_section_title
;
 Stable CI3+ salts and attempts to prepare CHI2+ and CH2I+
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              946
_journal_page_last               956
_journal_paper_doi               10.1039/b714271d
_journal_year                    2008
_chemical_formula_moiety         'Ag1 C19 H6 I6 Al1 O4 F36'
_chemical_formula_sum            'C19 H6 Ag Al F36 I6 O4'
_chemical_formula_weight         1878.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.397(2)
_cell_length_b                   14.727(3)
_cell_length_c                   28.946(6)
_cell_measurement_reflns_used    24282
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      6.81
_cell_volume                     4397.8(16)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.1675
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24282
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         6.81
_exptl_absorpt_coefficient_mu    4.873
_exptl_absorpt_correction_T_max  0.7779
_exptl_absorpt_correction_T_min  0.1589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.617
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.0007(2)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                5384
_reflns_number_total             6459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714271d.txt
_cod_data_source_block           sonja2
_cod_original_cell_volume        4397.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003201