#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001903.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_2001903
loop_
_publ_author_name
'Garnier, E.'
_publ_section_title
;
 Structure of bis[pentaamminechloroiridium(III)]
 hexachloroplatinate(IV) dichloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               580
_journal_paper_doi               10.1107/S0108270192009909
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl10 H30 Ir2 N10 Pt'
_chemical_formula_weight         1104.35
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 99.435(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.243(2)
_cell_length_b                   7.8935(16)
_cell_length_c                   13.406(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      6.65
_cell_volume                     1173.6(4)
_computing_molecular_graphics    'MACORTEP (Michalowicz & Andre, 1991)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       CAD-4L
_diffrn_measurement_method
;
ω/2θ scans [width 1.0 + 0.35tanθ]°
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3962
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <2\s(I)
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.43
_exptl_absorpt_correction_T_max
;
\f 1.203, \q 1.037
;
_exptl_absorpt_correction_T_min
;
\f 0.866, \q 0.905
;
_exptl_absorpt_correction_type
;
empirical (ABSORB; Ugozzoli, 1987; DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.127
_exptl_crystal_density_meas      3.13
_exptl_crystal_density_method    flotation?
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.081
_refine_diff_density_max         3.17
_refine_diff_density_min         -2.10
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2489
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0939/[σ²(F) + 0.000075(F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0354
_reflns_number_observed          2489
_reflns_number_total             3822
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            du1021.cif
_cod_data_source_block           du1021_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0939/[\s^2^(F) +
0.000075(F^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0939/[\s^2^(F) + 0.000075(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H30 Cl10 Ir2 N10 Pt1'
_cod_database_code               2001903
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt .0 .5 .5
Ir .17222(2) .0 .80063(2)
Cl(1) .00786(15) .5 .67468(11)
Cl(2) .20937(15) .5 .52188(13)
Cl(3) .0 .2082(2) .5
Cl(4) .32403(17) .5 .87643(13)
Cl(5) .36508(15) .0 .90065(13)
N(1) .1154(4) .1874(6) .8927(3)
N(2) .2331(4) .1850(5) .7105(3)
N(3) .0021(6) .0 .7131(5)
H(11) .146(5) .161(8) .9658(17)
H(12) .0278(18) .223(8) .885(5)
H(13) .164(4) .282(6) .869(4)
H(21) .303(3) .128(8) .687(5)
H(22) .258(5) .299(4) .740(5)
H(23) .163(4) .196(8) .655(3)
H(31) -.070(6) .0 .749(6)
H(32) -.004(6) .097(6) .664(4)
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
Cl(1) Pt Cl(2) 90.14(6) yes
N(1) Ir Cl(5) 90.33(11) yes
N(2) Ir Cl(5) 88.34(12) yes
N(2) Ir N(1) 90.46(17) yes
N(3) Ir Cl(5) 179.77(18) yes
N(3) Ir N(1) 89.50(12) yes
N(3) Ir N(2) 91.83(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.329(2) yes
Pt Cl(2) 2.324(2) yes
Pt Cl(3) 2.303(2) yes
Ir Cl(5) 2.355(2) yes
Ir N(1) 2.093(5) yes
Ir N(2) 2.081(4) yes
Ir N(3) 2.073(6) yes
