#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313924.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_4313924
loop_
_publ_author_name
'Matthias Stender'
'Rochelle L. White-Morris'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 New Structural Features of Unsupported Chains of Metal Ions in
 Luminescent [(NH3)4Pt][Au(CN)2]2.1.5(H2O) and Related Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4504
_journal_page_last               4506
_journal_paper_doi               10.1021/ic034383o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C4 H14.8 Ag2 N8 O1.39 Pt'
_chemical_formula_weight         608.07
_chemical_name_common
;
[Pt(NH₃)₄][Ag(CN)₂]₂^.^1.4H₂O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.301(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.454(4)
_cell_length_b                   13.399(7)
_cell_length_c                   13.928(7)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      3.00
_cell_volume                     1353.8(12)
_computing_cell_refinement       'SMART 5.054 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.35 (Bruker, 2002)'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11739
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    13.171
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.087
_refine_diff_density_min         -4.645
_refine_diff_density_rms         0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0914
_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)+(0.0001P)²+275.0986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                2163
_reflns_number_total             2430
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic034383osi20030410_060833_2.cif
_cod_data_source_block           mas117b
_cod_database_code               4313924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52025(13) 0.76078(8) 0.24342(7) 0.0123(3) Uani 1 1 d . . .
Ag1 Ag 0.4605(3) 0.5993(2) 0.06452(17) 0.0251(6) Uani 1 1 d . . .
Ag2 Ag 0.5591(3) 0.89877(19) 0.43975(15) 0.0224(6) Uani 1 1 d . . .
N1 N 0.771(3) 0.796(2) 0.2161(17) 0.023(6) Uani 1 1 d . . .
H1A H 0.8561 0.8008 0.2742 0.027 Uiso 1 1 calc R . .
H1B H 0.7623 0.8555 0.1837 0.027 Uiso 1 1 calc R . .
H1C H 0.8049 0.7476 0.1782 0.027 Uiso 1 1 calc R . .
N2 N 0.404(4) 0.879(2) 0.1621(19) 0.027(6) Uani 1 1 d U . .
H2A H 0.2941 0.8608 0.1228 0.032 Uiso 1 1 calc R . .
H2B H 0.4804 0.9008 0.1238 0.032 Uiso 1 1 calc R . .
H2C H 0.3863 0.9293 0.2030 0.032 Uiso 1 1 calc R . .
N3 N 0.264(3) 0.729(2) 0.2650(16) 0.025(6) Uani 1 1 d . . .
H3A H 0.2062 0.6845 0.2182 0.030 Uiso 1 1 calc R . .
H3B H 0.1960 0.7856 0.2604 0.030 Uiso 1 1 calc R . .
H3C H 0.2748 0.7012 0.3259 0.030 Uiso 1 1 calc R . .
N4 N 0.639(3) 0.6437(17) 0.3253(16) 0.015(5) Uani 1 1 d U . .
H4A H 0.7011 0.6657 0.3856 0.018 Uiso 1 1 calc R . .
H4B H 0.7184 0.6128 0.2943 0.018 Uiso 1 1 calc R . .
H4C H 0.5499 0.5998 0.3329 0.018 Uiso 1 1 calc R . .
N5 N 0.378(3) 0.439(2) 0.2192(17) 0.028(6) Uani 1 1 d . . .
N6 N 0.530(4) 0.782(2) -0.072(2) 0.041(7) Uani 1 1 d U . .
N7 N 0.528(4) 0.687(3) 0.542(2) 0.050(10) Uani 1 1 d . . .
N8 N 0.596(4) 1.087(2) 0.309(3) 0.037(8) Uani 1 1 d . . .
C1 C 0.403(4) 0.491(2) 0.160(2) 0.021(6) Uani 1 1 d . . .
C2 C 0.513(4) 0.714(2) -0.027(2) 0.020(6) Uani 1 1 d U . .
C3 C 0.533(4) 0.770(2) 0.509(2) 0.021(6) Uani 1 1 d U . .
C4 C 0.587(4) 1.023(2) 0.356(2) 0.025(7) Uani 1 1 d . . .
O1 O 0.686(4) 0.952(2) 0.041(2) 0.052(7) Uani 1 1 d U . .
O2 O 0.527(9) 0.518(5) 0.468(5) 0.045(16) Uiso 0.40 1 d P . .
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
N4 Pt1 N2 179.3(11) . . ?
N4 Pt1 N1 89.2(10) . . ?
N2 Pt1 N1 90.3(10) . . ?
N4 Pt1 N3 93.1(10) . . ?
N2 Pt1 N3 87.4(11) . . ?
N1 Pt1 N3 177.4(10) . . ?
N4 Pt1 Ag1 83.2(6) . . ?
N2 Pt1 Ag1 97.3(8) . . ?
N1 Pt1 Ag1 88.9(7) . . ?
N3 Pt1 Ag1 90.2(7) . . ?
N4 Pt1 Ag2 91.4(6) . . ?
N2 Pt1 Ag2 88.2(7) . . ?
N1 Pt1 Ag2 96.7(7) . . ?
N3 Pt1 Ag2 84.4(7) . . ?
Ag1 Pt1 Ag2 172.13(7) . . ?
C1 Ag1 C2 177.2(12) . . ?
C1 Ag1 Ag2 92.9(7) . 4_575 ?
C2 Ag1 Ag2 86.7(8) . 4_575 ?
C1 Ag1 Pt1 89.4(9) . . ?
C2 Ag1 Pt1 88.2(8) . . ?
Ag2 Ag1 Pt1 111.65(8) 4_575 . ?
C1 Ag1 Ag1 82.7(9) . 3_665 ?
C2 Ag1 Ag1 100.1(8) . 3_665 ?
Ag2 Ag1 Ag1 88.39(10) 4_575 3_665 ?
Pt1 Ag1 Ag1 158.85(12) . 3_665 ?
C3 Ag2 C4 174.1(13) . . ?
C3 Ag2 Ag1 85.8(8) . 4_676 ?
C4 Ag2 Ag1 95.8(8) . 4_676 ?
C3 Ag2 Pt1 85.1(8) . . ?
C4 Ag2 Pt1 89.1(10) . . ?
Ag1 Ag2 Pt1 111.32(8) 4_676 . ?
N5 C1 Ag1 173(3) . . ?
N6 C2 Ag1 173(3) . . ?
N7 C3 Ag2 172(3) . . ?
N8 C4 Ag2 177(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 N4 2.02(2) . ?
Pt1 N2 2.02(3) . ?
Pt1 N1 2.04(2) . ?
Pt1 N3 2.05(2) . ?
Pt1 Ag1 3.252(3) . ?
Pt1 Ag2 3.258(3) . ?
Ag1 C1 2.07(3) . ?
Ag1 C2 2.10(3) . ?
Ag1 Ag2 3.095(3) 4_575 ?
Ag1 Ag1 3.339(5) 3_665 ?
Ag2 C3 2.01(3) . ?
Ag2 C4 2.06(3) . ?
Ag2 Ag1 3.095(3) 4_676 ?
N5 C1 1.13(4) . ?
N6 C2 1.13(4) . ?
N7 C3 1.21(5) . ?
N8 C4 1.10(4) . ?
O2 O2 1.16(12) 3_666 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A N6 0.91 2.49 3.30(4) 148.4 4_676
N1 H1A N5 0.91 2.69 3.20(4) 115.9 2_655
N1 H1C N8 0.91 2.27 3.02(4) 139.5 2_645
N2 H2A N7 0.91 2.14 3.05(4) 175.0 4_575
N1 H1B O1 0.91 2.33 3.16(4) 152.3 .
N2 H2B O1 0.91 2.22 3.13(4) 175.2 .
N2 H2C N5 0.91 2.46 3.07(4) 124.2 2
N3 H3A N8 0.91 2.55 3.25(4) 133.7 2_545
N3 H3B N5 0.91 2.16 3.03(4) 160.6 2
N3 H3C N6 0.91 2.56 3.16(4) 123.9 4_576
N4 H4A N6 0.91 2.49 3.10(4) 125.2 4_676
N4 H4B N8 0.91 2.24 3.11(4) 160.4 2_645
N4 H4C O2 0.91 2.22 2.87(7) 128.3 .
