Three hexafluoridoiridates(IV), Ca[IrF~6~]·2H~2~O, Sr[IrF~6~]·2H~2~O and Ba[IrF~6~]
Smolentsev, Anton I.; Gubanov, Alexander I.; Danilenko, Andrey M.; Acta Crystallographica Section C 63 (2007) i99–i101; doi:10.1107/S0108270107044046

data_2016268
_publ_section_title
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 Three hexafluoridoiridates(IV), Ca[IrF~6~]&#x00B7;2H~2~O,
 Sr[IrF~6~]&#x00B7;2H~2~O and Ba[IrF~6~]
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_journal_coeditor_code           IZ3025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i99
_journal_page_last               i101
_journal_paper_doi               10.1107/S0108270107044046
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ba [Ir F6]'
_chemical_formula_moiety         'Ba 2+ , F6 Ir 2-'
_chemical_formula_sum            'Ba F6 Ir'
_chemical_formula_weight         443.54
_chemical_name_common            'barium hexafluoroiridate (IV)'
_chemical_name_systematic
;
barium hexafluoroiridate(IV)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.3965(5)
_cell_length_b                   7.3965(5)
_cell_length_c                   7.2826(7)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      4.24
_cell_volume                     345.04(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'BS (Ozawa & Kang, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method       \f
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.438
_exptl_absorpt_correction_T_max  0.2159
_exptl_absorpt_correction_T_min  0.1780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    6.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             561
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.907
_refine_diff_density_min         -2.463
_refine_ls_extinction_coef       0.0108(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2004)'
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0408P)^2^+6.1383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                182
_reflns_number_total             182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3025.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2016268
_cod_database_fobs_code          2016268