Caesium hexafluoridoiridate(IV)
Smolentsev, Anton I.; Gubanov, Alexander I.; Naumov, Dmitry Yu.; Danilenko, Andrey M.; Acta Crystallographica Section E 63 (2007) i201–i201; doi:10.1107/S160053680706000X

data_2216660
_publ_section_title
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 Caesium hexafluoridoiridate(IV)
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_journal_coeditor_code           MG2040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i201
_journal_page_last               i201
_journal_paper_doi               10.1107/S160053680706000X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs2 [Ir F6]'
_chemical_formula_moiety         'F6 Ir 2-, 2(Cs +)'
_chemical_formula_sum            'Cs2 F6 Ir'
_chemical_formula_weight         572.02
_chemical_name_common            'cesium hexafluoroiridate (IV)'
_chemical_name_systematic
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Cesium hexafluoridoiridate(IV)
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_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   6.2421(3)
_cell_length_b                   6.2421(3)
_cell_length_c                   5.0084(5)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.77
_cell_volume                     169.00(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
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BS (Ozawa & Kang, 2004) and POV-Ray (Cason, 2002)
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_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      296(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 scans'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1513
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.396
_exptl_absorpt_correction_T_max  0.2875
_exptl_absorpt_correction_T_min  0.1342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    5.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             241
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.488
_refine_ls_extinction_coef       0.0058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0133P)^2^+0.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                207
_reflns_number_total             211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2040.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 (4 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 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2216660
_cod_database_fobs_code          2216660