#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/30/8103007.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_8103007
loop_
_publ_author_name
'Claus Mühle'
'Jürgen Nuss'
'Martin Jansen'
_publ_section_title
;
 Crystal structure of tetracyanoplatinate(IV) dihydrate, Pt(CN)4
 · 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C4 H4 N4 O2 Pt'
_chemical_formula_sum            'C4 H4 N4 O2 Pt'
_chemical_formula_weight         335.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8668(10)
_cell_length_b                   6.5314(6)
_cell_length_c                   11.7064(11)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      3.5
_cell_volume                     828.81(13)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006) [7]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)[6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008) [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscan
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5955
_diffrn_reflns_theta_full        34.57
_diffrn_reflns_theta_max         34.57
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    16.888
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.0298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2007/4, University of Göttingen. Germany. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.611
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.00012(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0194
_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)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                1229
_reflns_number_total             1688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409975.cff
_cod_data_source_block           Pt(CN)4_H2O
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Pt1 Pt 0.2500 0.2500 0.5000 0.01596(6) Uani 1 2 d S . .
O O 0.10289(19) 0.1196(3) 0.56679(18) 0.0223(4) Uani 1 1 d . . .
H1 H 0.040(6) 0.215(6) 0.565(5) 0.046(16) Uiso 1 1 d . . .
H2 H 0.131(5) 0.063(6) 0.630(4) 0.085(16) Uiso 1 1 d . . .
C1 C 0.1950(3) 0.1235(4) 0.3487(2) 0.0254(5) Uani 1 1 d . . .
C2 C 0.3482(3) -0.0036(4) 0.5426(3) 0.0245(5) Uani 1 1 d . . .
N1 N 0.1630(3) 0.0527(4) 0.2633(2) 0.0385(6) Uani 1 1 d . . .
N2 N 0.4075(3) -0.1423(4) 0.5651(3) 0.0425(7) Uani 1 1 d . . .
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
Pt1 0.01744(8) 0.01741(8) 0.01280(8) -0.00024(4) -0.00050(4) 0.00386(4)
O 0.0196(9) 0.0235(9) 0.0240(10) 0.0059(8) 0.0038(8) 0.0036(7)
C1 0.0256(14) 0.0293(13) 0.0212(13) -0.0038(11) 0.0020(11) -0.0012(11)
C2 0.0203(12) 0.0247(12) 0.0290(13) 0.0055(11) 0.0057(10) 0.0057(10)
N1 0.0415(16) 0.0472(16) 0.0267(13) -0.0107(12) 0.0017(11) -0.0066(13)
N2 0.0296(15) 0.0341(14) 0.066(2) 0.0181(14) 0.0159(14) 0.0105(12)
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'
O O 0.0106 0.0060 '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'
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
C1 Pt1 C1 180.0 7_556 . ?
C1 Pt1 C2 89.99(12) 7_556 7_556 ?
C1 Pt1 C2 90.01(12) . 7_556 ?
C1 Pt1 C2 90.01(12) 7_556 . ?
C1 Pt1 C2 89.99(12) . . ?
C2 Pt1 C2 180.00(17) 7_556 . ?
C1 Pt1 O 88.47(10) 7_556 7_556 ?
C1 Pt1 O 91.53(10) . 7_556 ?
C2 Pt1 O 88.69(10) 7_556 7_556 ?
C2 Pt1 O 91.31(10) . 7_556 ?
C1 Pt1 O 91.53(10) 7_556 . ?
C1 Pt1 O 88.47(10) . . ?
C2 Pt1 O 91.31(10) 7_556 . ?
C2 Pt1 O 88.69(10) . . ?
O Pt1 O 180.00(7) 7_556 . ?
Pt1 O H1 108(3) . . ?
Pt1 O H2 105(3) . . ?
H1 O H2 122(5) . . ?
N1 C1 Pt1 179.4(3) . . ?
N2 C2 Pt1 177.2(3) . . ?
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
Pt1 C1 2.007(3) 7_556 ?
Pt1 C1 2.007(3) . ?
Pt1 C2 2.014(3) 7_556 ?
Pt1 C2 2.014(3) . ?
Pt1 O 2.0169(18) 7_556 ?
Pt1 O 2.0169(18) . ?
O H1 0.93(6) . ?
O H2 0.87(5) . ?
C1 N1 1.134(4) . ?
C2 N2 1.132(4) . ?
