Tetraammineplatinum(II) aquapentachloroiridate(III) dihydrate, [Pt(NH~3~)~4~][IrCl~5~(H~2~O)].2H~2~O
Garner, E.; Bele, M.; Acta Crystallographica Section C 50 (1994) 994–996; doi:10.1107/S0108270193012090

data_2009895
_publ_section_title
;
 Tetraammineplatinum(II) aquapentachloroiridate(III) dihydrate,
 [Pt(NH~3~)~4~][IrCl~5~(H~2~O)].2H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              994
_journal_page_last               996
_journal_paper_doi               10.1107/S0108270193012090
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cl5 H18 Ir1 N4 O3 Pt1'
_chemical_formula_sum            'Cl5 H18 Ir N4 O3 Pt'
_chemical_formula_weight         686.74
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   15.655(2)
_cell_length_b                   15.655(2)
_cell_length_c                   23.554(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      11.62
_cell_volume                     5772.6(13)
_computing_molecular_graphics    'MACORTEP (Michalowicz & Andre, 1991)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'MULTAN80 (Main et al., 1980) and SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6686
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.89
_exptl_absorpt_correction_T_max  0.2140
_exptl_absorpt_correction_T_min  0.0685
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.161
_exptl_crystal_density_meas      3.14
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.83
_refine_ls_extinction_coef       'x = 5.0(1) x 10^-5^'
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   0.808
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2035
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.7325/[\s^2^~F~ + 1 x 10^-4^F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0441
_reflns_number_observed          2035
_reflns_number_total             3778
_reflns_observed_criterion       F>6.0\s~F~
_cod_data_source_file            pa1068.cif
_cod_data_source_block           pa1068_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.7325/[\s^2^~F~ + 1 x
10^-4^F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.7325/[\s^2^~F~ + 1 x 10^-4^F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5773.0(10)
_cod_original_formula_sum        'Cl5 H18 Ir1 N4 O3 Pt1'
_cod_database_code               2009895