Control of the Iridium Oxidation State in the Hollandite Iridate Solid Solution K1-xIr4O8.
Talanov, Artem; Phelan, W. Adam; Kelly, Zachary A.; Siegler, Maxime A.; McQueen, Tyrel M.; Inorganic chemistry 53 (2014) 4500–4507; doi:10.1021/ic5001667

data_4338122
_publ_section_title
;
 Control of the Iridium Oxidation State in the Hollandite Iridate Solid
 Solution K1-xIr4O8.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4500
_journal_page_last               4507
_journal_paper_doi               10.1021/ic5001667
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Ir4 K O8'
_chemical_formula_sum            'Ir4 K O8'
_chemical_formula_weight         935.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0492(3)
_cell_length_b                   10.0492(3)
_cell_length_c                   3.14959(13)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    110(5)
_cell_measurement_theta_max      40.7190
_cell_measurement_theta_min      4.0350
_cell_volume                     318.066(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6659
_diffrn_reflns_theta_full        40.02
_diffrn_reflns_theta_max         40.02
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    84.025
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    9.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.1483
_exptl_crystal_size_mid          0.0082
_exptl_crystal_size_min          0.0060
_refine_diff_density_max         3.476
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                517
_reflns_number_total             558
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic5001667_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338122.cif.
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_cod_database_code               4338122