#------------------------------------------------------------------------------
#$Date: 2017-03-27 07:13:23 +0200 (Mon 27 de Mar de 2017) $
#$Revision: 194538 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009895
loop_
_publ_author_name
'Garner, E.'
'Bele, M.'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Pt1 .25 .25 .25 0
Pt2 0 0 .5 0
Ir .25601(4) .25585(4) .01126(2) 0
Cl1 .1342(2) .2465(3) -.04750(10) 0
Cl2 .1714(2) .3080(3) .0859(3) 0
Cl3 .3802(2) .2682(3) .06780(10) 0
Cl4 .3397(3) .2069(3) -.06620(10) 0
Cl5 .2339(3) .1169(2) .04410(10) 0
O1 .2777(7) .3807(6) -.0174(4) 2
O2 .2774(9) .5024(7) .0613(5) 2
O3 .3149(7) .4144(7) .1583(4) 2
N1 .3725(8) .2395(9) .2794(5) 0
N2 .2776(9) .1671(9) .1845(4) 0
N3 .0260(9) .1142(8) .5370(5) 0
N4 .0556(10) -.0601(10) .5669(5) 0
H11 .380(13) .280(8) .312(4) 0
H12 .409(11) .259(11) .247(5) 0
H13 .390(13) .180(5) .291(7) 0
H21 .286(11) .201(10) .149(4) 0
H22 .239(10) .117(8) .176(7) 0
H23 .335(5) .146(11) .199(7) 0
H31 .033(11) .161(9) .508(6) 0
H32 .082(5) .105(13) .557(6) 0
H33 -.019(8) .131(12) .565(5) 0
H41 .042(12) -.123(3) .568(5) 0
H42 .043(12) -.033(10) .605(4) 0
H43 .118(4) -.052(11) .557(8) 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 N2 90.4(5) yes
N3 Pt2 N4 89.4(5) yes
Cl5 Ir O1 179.1(3) yes
Cl4 Ir O1 87.9(3) yes
Cl4 Ir Cl5 92.10(10) yes
Cl3 Ir O1 88.4(3) yes
Cl3 Ir Cl5 90.70(10) yes
Cl3 Ir Cl4 90.30(10) yes
Cl2 Ir O1 90.5(3) yes
Cl2 Ir Cl5 89.60(10) yes
Cl2 Ir Cl4 178.00(10) yes
Cl2 Ir Cl3 90.80(10) yes
Cl1 Ir O1 90.0(3) yes
Cl1 Ir Cl5 91.00(10) yes
Cl1 Ir Cl4 88.60(10) yes
Cl1 Ir Cl3 178.10(10) yes
Cl1 Ir Cl2 90.30(10) yes
Pt1 N1 H13 115(6) no
Pt1 N1 H12 104(7) no
Pt1 N1 H11 108(9) no
H12 N1 H13 109(11) no
H11 N1 H13 109(10) no
H11 N1 H12 109(12) no
Pt1 N2 H23 98(8) no
Pt1 N2 H22 120(9) no
Pt1 N2 H21 109(8) no
H22 N2 H23 109(11) no
H21 N2 H23 109(10) no
H21 N2 H22 109(12) no
Pt2 N3 H33 112(8) no
Pt2 N3 H32 105(8) no
Pt2 N3 H31 111(8) no
H32 N3 H33 109(9) no
H31 N3 H33 109(12) no
H31 N3 H32 109(10) no
Pt2 N4 H43 100(9) no
Pt2 N4 H42 114(9) no
Pt2 N4 H41 112(7) no
H42 N4 H43 109(11) no
H41 N4 H43 109(9) no
H41 N4 H42 109(11) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 . . 2.050(10) yes
Pt1 N2 . . 206.0(10) yes
Pt2 N3 . . 2.030(10) yes
Pt2 N4 . . 2.030(10) yes
Ir Cl1 . . 2.361(4) yes
Ir Cl2 . . 2.347(4) yes
Ir Cl3 . . 2.364(4) yes
Ir Cl4 . . 2.373(4) yes
Ir Cl5 . . 2.334(4) yes
Ir O1 . . 2.100(10) yes
O1 O2 . . 2.66(2) yes
O2 O3 . . 2.73(2) yes
O1 O3 . 13 2.630(10) yes
N1 H11 . . 1.01(11) no
N1 H12 . . 1.01(14) no
N1 H13 . . 1.01(10) no
N2 H21 . . 1.01(12) no
N2 H22 . . 1.01(13) no
N2 H23 . . 1.01(11) no
N3 H31 . . 1.01(14) no
N3 H32 . . 1.01(10) no
N3 H33 . . 1.01(13) no
N4 H41 . . 1.01(6) no
N4 H42 . . 1.01(11) no
N4 H43 . . 1.01(7) no
