Ca~4~IrO~6~, Ca~3~MgIrO~6~ and Ca~3~ZnIrO~6~
Davis, Matthew J.; Smith, Mark D.; zur Loye, Hans-Conrad; Acta Crystallographica Section C 57 (2001) 1234–1236; doi:10.1107/S0108270101013282

data_2012343
_publ_section_title
;
 Ca~4~IrO~6~, Ca~3~MgIrO~6~ and Ca~3~ZnIrO~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1234
_journal_page_last               1236
_journal_paper_doi               10.1107/S0108270101013282
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ca4 Ir O6'
_chemical_formula_moiety         'Ca4 Ir O6'
_chemical_formula_sum            'Ca4 Ir O6'
_chemical_formula_weight         448.52
_chemical_name_systematic
;
Tetracalcium iridium hexaoxide
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.3030(5)
_cell_length_b                   9.3030(5)
_cell_length_c                   11.0864(8)
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      3.13
_cell_volume                     830.94(9)
_computing_cell_refinement       'SAINT+ (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  .026
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2592
_diffrn_reflns_theta_full        36.26
_diffrn_reflns_theta_max         36.26
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    27.768
_exptl_absorpt_correction_T_max  .168
_exptl_absorpt_correction_T_min  .112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         3.25
_refine_diff_density_min         -3.59
_refine_ls_extinction_coef       .00062(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          .026
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                408
_reflns_number_total             450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1140.cif
_cod_data_source_block           I
_cod_original_cell_volume        830.93(9)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2012343
_cod_database_fobs_code          2012343