#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103060
loop_
_publ_author_name
'Claus Mühle'
'Jürgen Nuss'
'Martin Jansen'
_publ_section_title
;
 Crystal structure of barium dichloridetetracyanoplatinate(IV) hydrate,
 Ba[Pt(CN)4]Cl2 · 4.5H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              625
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C4 H9 Ba Cl2 N4 O4.5 Pt'
_chemical_formula_weight         588.48
_chemical_name_systematic
'barium dichloridetetracyanoplatinate(IV) hydrate'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   notdet
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7430(6)
_cell_length_b                   9.7430(6)
_cell_length_c                   16.0877(10)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.75
_cell_measurement_theta_min      2.44
_cell_volume                     1527.14(16)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005) [5]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008) [4]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.070
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_correction_T_min  0.1523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 absorption correction with SADABS,
 G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998).
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.187
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_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/[σ²(Fo²)+(0.0365P)²+3.5949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                944
_reflns_number_total             1002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710056.cff
_cod_data_source_block           mue48_0m
_cod_original_formula_sum        'C4 H9 Ba Cl2 N4 O4.50 Pt'
_cod_database_code               8103060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.5000 0.0000 0.0000 0.02555(8) Uani 1 8 d S . .
Ba Ba 0.0000 0.0000 0.28719(3) 0.02724(10) Uani 1 8 d S . .
Cl Cl 0.26081(17) 0.0000 0.0000 0.0508(4) Uani 1 4 d S . .
C C 0.0000 0.3529(5) 0.4126(3) 0.0411(9) Uani 1 2 d S . .
N N 0.0000 0.2661(5) 0.3653(4) 0.0649(14) Uani 1 2 d S . .
O1 O 0.1652(3) 0.1652(3) 0.1885(3) 0.0678(12) Uani 1 2 d S . .
O2 O 0.0000 0.0000 0.4717(11) 0.068(5) Uani 0.50 8 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.03101(14) 0.01997(12) 0.02567(13) 0.000 0.000 0.000
Ba 0.02483(12) 0.02483(12) 0.03207(19) 0.000 0.000 0.000
Cl 0.0312(7) 0.0691(11) 0.0520(8) 0.000 0.000 0.000
C 0.046(2) 0.036(2) 0.0408(19) -0.0087(17) 0.000 0.000
N 0.076(4) 0.053(3) 0.065(3) -0.030(2) 0.000 0.000
O1 0.0699(17) 0.0699(17) 0.063(2) 0.0152(14) 0.0152(14) -0.023(2)
O2 0.076(7) 0.076(7) 0.053(9) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pt C 180.0(2) 25 9_544 ?
C Pt C 91.1(3) 25 26_545 ?
C Pt C 88.9(3) 9_544 26_545 ?
C Pt C 88.9(3) 25 10_554 ?
C Pt C 91.1(3) 9_544 10_554 ?
C Pt C 180.0(2) 26_545 10_554 ?
C Pt Cl 90.0 25 17_655 ?
C Pt Cl 90.0 9_544 17_655 ?
C Pt Cl 90.0 26_545 17_655 ?
C Pt Cl 90.0 10_554 17_655 ?
C Pt Cl 90.0 25 . ?
C Pt Cl 90.0 9_544 . ?
C Pt Cl 90.0 26_545 . ?
C Pt Cl 90.0 10_554 . ?
Cl Pt Cl 180.0 17_655 . ?
O1 Ba O1 110.2(2) . 2 ?
O1 Ba O1 70.90(11) . 4 ?
O1 Ba O1 70.90(11) 2 4 ?
O1 Ba O1 70.90(11) . 3 ?
O1 Ba O1 70.90(11) 2 3 ?
O1 Ba O1 110.2(2) 4 3 ?
O1 Ba N 74.19(13) . 4 ?
O1 Ba N 140.48(5) 2 4 ?
O1 Ba N 74.19(13) 4 4 ?
O1 Ba N 140.48(5) 3 4 ?
O1 Ba N 140.48(5) . 2 ?
O1 Ba N 74.19(13) 2 2 ?
O1 Ba N 74.19(13) 4 2 ?
O1 Ba N 140.48(5) 3 2 ?
N Ba N 79.04(10) 4 2 ?
O1 Ba N 140.48(5) . 3 ?
O1 Ba N 74.19(13) 2 3 ?
O1 Ba N 140.48(5) 4 3 ?
O1 Ba N 74.19(13) 3 3 ?
N Ba N 128.3(3) 4 3 ?
N Ba N 79.04(10) 2 3 ?
O1 Ba N 74.19(13) . . ?
O1 Ba N 140.48(5) 2 . ?
O1 Ba N 140.48(5) 4 . ?
O1 Ba N 74.19(13) 3 . ?
N Ba N 79.04(10) 4 . ?
N Ba N 128.3(3) 2 . ?
N Ba N 79.04(10) 3 . ?
O1 Ba O2 124.90(11) . . ?
O1 Ba O2 124.90(11) 2 . ?
O1 Ba O2 124.90(11) 4 . ?
O1 Ba O2 124.90(11) 3 . ?
N Ba O2 64.14(13) 4 . ?
N Ba O2 64.14(13) 2 . ?
N Ba O2 64.14(13) 3 . ?
N Ba O2 64.14(13) . . ?
N C Pt 177.6(5) . 9_455 ?
C N Ba 163.9(5) . . ?
O2 O2 Ba 180.000(3) 17_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C 2.007(4) 25 ?
Pt C 2.007(4) 9_544 ?
Pt C 2.007(4) 26_545 ?
Pt C 2.007(4) 10_554 ?
Pt Cl 2.3304(16) 17_655 ?
Pt Cl 2.3304(16) . ?
Ba O1 2.775(4) . ?
Ba O1 2.775(4) 2 ?
Ba O1 2.775(4) 4 ?
Ba O1 2.775(4) 3 ?
Ba N 2.881(5) 4 ?
Ba N 2.881(5) 2 ?
Ba N 2.881(5) 3 ?
Ba N 2.881(5) . ?
Ba O2 2.968(18) . ?
C N 1.139(6) . ?
C Pt 2.007(4) 9_455 ?
O2 O2 0.91(4) 17_556 ?
