K<sub>3</sub>Ir<sub>2</sub>O<sub>6</sub> and K<sub>16.3</sub>Ir<sub>8</sub>O<sub>30</sub>, Low dimensional Iridates with Infinite IrO<sub>6</sub> Chains.
Guo, Shu; Zhong, Ruidan; Wang, Wei; Tao, Jing; Ni, Danrui; Cava, Robert J.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00849

data_4134337
_publ_section_title
;
 K<sub>3</sub>Ir<sub>2</sub>O<sub>6</sub> and
 K<sub>16.3</sub>Ir<sub>8</sub>O<sub>30</sub>, Low dimensional Iridates
 with Infinite IrO<sub>6</sub> Chains.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00849
_journal_year                    2020
_chemical_formula_moiety         '0.17(Ir12 K18 O36)'
_chemical_formula_sum            'Ir2 K3 O6'
_chemical_formula_weight         597.70
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.8202(6)
_cell_length_b                   10.8202(6)
_cell_length_c                   10.5416(6)
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    290
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      3.77
_cell_volume                     1068.83(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8925
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    39.040
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.2991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0245 after correction.
The Ratio of minimum to maximum transmission is 0.4007.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0160P)^2^+2.4414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                622
_reflns_number_total             915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0c00849_si_003.cif
_cod_data_source_block           190914_ki_800_290_1_0m
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4134337
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.605(3)
 0.395(3)
;
_olex2_submission_special_instructions 'No special instructions were received'