Cadmium Hexacyanoiridate(III) Dodecahydrate
Mullica, D. F.; Hayward, P. K.; Sappenfield, E. L.; Acta Crystallographica Section C 52 (1996) 502–504; doi:10.1107/S0108270195014387

data_2004587
_publ_section_title
;
 Cadmium Hexacyanoiridate(III) Dodecahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270195014387
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cd3 [Ir(C N)6]2 , 12H2 O'
_chemical_formula_moiety         '(Cd3 2+) [Ir (CN6) 3-]2 (H2 O)12'
_chemical_formula_structural     'Cd3 (Ir (C N)6)2 (H2 O)12'
_chemical_formula_sum            'C12 H24 Cd3 Ir2 N12 O12'
_chemical_formula_weight         1250.06
_chemical_name_common
;
Cadmium iridium hexacyanide dodecahydrate
;
_chemical_name_systematic
;
Cadmium hexacyanoiridate (III) dodecahydrate
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1.333
_cell_length_a                   10.8480(10)
_cell_length_b                   10.8480(10)
_cell_length_c                   10.8480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      7.08
_cell_volume                     1276.6(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction
'Structural Determination Package (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus: XP'
_computing_publication_material  'Local CIFGEN program'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD4-F'
_diffrn_measurement_method       \w-2\q
_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  0.0234
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1093
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.567
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type
'combination of \y scan and spherical (Enraf-Nonius, 1985)'
_exptl_absorpt_process_details
'Combination of \y scans and spherical (Enraf-Nonius, 1985)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.17
_exptl_crystal_density_meas      2.15
_exptl_crystal_density_method    'flotation - bromoform and bromobenzene'
_exptl_crystal_description       'Clear cube'
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.779
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_method     'SHELXL-Plus (Sheldrick, 1989)'
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'No hydrogens located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         252
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.159
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         1.335
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          252
_reflns_number_total             316
_reflns_observed_criterion       >4.0sigma(F)
_cod_data_source_file            br1126.cif
_cod_data_source_block           CDIR
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2004587