The pseudosymmetric structure of bis(diisopropylammonium) hexachloroiridate(IV) and its relationship to potassium hexachloroiridate(III)
Guido J. Reiß; Acta Crystallographica Section E 58 (2002) m47–m50; doi:10.1107/S1600536802000417

data_2200968
_publ_section_title
;
 The pseudosymmetric structure of bis(diisopropylammonium)
 hexachloroiridate(IV) and its relationship to potassium
 hexachloroiridate(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m47
_journal_page_last               m50
_journal_paper_doi               10.1107/S1600536802000417
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C6 H16 N)2 [Ir Cl6]'
_chemical_formula_moiety         '2C6 H16 N 1+, Cl6 Ir 2-'
_chemical_formula_sum            'C12 H32 Cl6 Ir N2'
_chemical_formula_weight         609.30
_chemical_name_systematic
;
bis(diisopropylammonium) hexachloroiridate(IV)
;
_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                 100.196(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0939(14)
_cell_length_b                   10.3961(12)
_cell_length_c                   13.6382(13)
_cell_measurement_reflns_used    693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2245.8(4)
_computing_cell_refinement       'CrysAlis RED (Kuma, 2000)'
_computing_data_collection       'CrysAlis (Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Stoe CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25279
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.655
_exptl_absorpt_correction_T_max  .7116
_exptl_absorpt_correction_T_min  .2940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .89
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .083
_refine_ls_wR_factor_ref         .094
_reflns_number_gt                2977
_reflns_number_total             3932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200968
_cod_database_fobs_code          2200968