#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100708.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_1100708
loop_
_publ_author_name
'Jay R. Stork'
'Daniel Rios'
'David Pham'
'Vincent Bicocca'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;

Metal-Metal Interactions in Platinum(II)/Gold(I) or

Platinum(II)/Silver(I) Salts Containing Planar Cations and Linear Anions

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3466
_journal_page_last               3472
_journal_paper_doi               10.1021/ic048333a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H32 N8 Pt, C2 Ag2 N4, C2 Ag N2'
_chemical_formula_sum            'C16 H32 Ag3 N14 Pt'
_chemical_formula_weight         939.26
_chemical_name_common
;

[Pt(C(NHCH₃)₂)₄][Ag(CN)₂][Ag₂(CN)₃]

;
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.480(2)
_cell_angle_beta                 74.549(2)
_cell_angle_gamma                89.270(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3863(5)
_cell_length_b                   8.4243(5)
_cell_length_c                   10.8888(7)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.0215
_cell_measurement_theta_min      2.4235
_cell_volume                     740.07(8)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2600
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.696
_exptl_absorpt_correction_T_max  0.6164
_exptl_absorpt_correction_T_min  0.3205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             445
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0236
_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)+(0.0442P)²+1.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2361
_reflns_number_total             2600
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048333asi20041124_041657_2.cif
_cod_data_source_block           dp33-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1100708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 0.00373(5) 0.29266(5) 0.39602(4) 0.02455(12) Uani 1 1 d . . .
N/C1 N 0.0029(6) 0.0641(6) 0.4775(4) 0.0304(11) Uani 1 1 d . . .
N2 N -0.0453(6) 0.6293(5) 0.2585(4) 0.0280(10) Uani 1 1 d . . .
C2 C -0.0310(6) 0.5104(6) 0.3122(5) 0.0206(10) Uani 1 1 d . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.01126(9) Uani 1 2 d S . .
N4 N 0.2553(5) -0.1902(5) -0.1777(4) 0.0189(9) Uani 1 1 d . . .
H4A H 0.3319 -0.2006 -0.2498 0.023 Uiso 1 1 calc R . .
N5 N 0.2206(5) 0.0574(5) -0.2578(3) 0.0167(8) Uani 1 1 d . . .
H5A H 0.1754 0.1520 -0.2461 0.020 Uiso 1 1 calc R . .
N6 N 0.2048(5) -0.1046(5) 0.1701(4) 0.0184(9) Uani 1 1 d . . .
H6A H 0.1434 -0.1900 0.1755 0.022 Uiso 1 1 calc R . .
N7 N 0.2690(5) 0.1483(5) 0.0923(4) 0.0182(9) Uani 1 1 d . . .
H7A H 0.3436 0.1443 0.1359 0.022 Uiso 1 1 calc R . .
C4 C 0.2244(7) -0.3256(6) -0.0840(5) 0.0216(11) Uani 1 1 d . . .
H4D H 0.2698 -0.4222 -0.1260 0.032 Uiso 0.50 1 calc PR A 1
H4C H 0.1049 -0.3388 -0.0470 0.032 Uiso 0.50 1 calc PR A 1
H4B H 0.2776 -0.3068 -0.0163 0.032 Uiso 0.50 1 calc PR A 1
H4X H 0.1520 -0.2927 -0.0032 0.032 Uiso 0.50 1 d PR A 2
H4Y H 0.3295 -0.3640 -0.0704 0.032 Uiso 0.50 1 d PR A 2
H4Z H 0.1707 -0.4111 -0.1156 0.032 Uiso 0.50 1 d PR A 2
C5 C 0.3379(6) 0.0338(6) -0.3808(4) 0.0203(10) Uani 1 1 d . . .
H5D H 0.3463 0.1315 -0.4359 0.030 Uiso 1 1 calc R . .
H5C H 0.2996 -0.0536 -0.4213 0.030 Uiso 1 1 calc R . .
H5B H 0.4468 0.0076 -0.3680 0.030 Uiso 1 1 calc R . .
C6 C 0.3290(6) -0.1108(6) 0.2420(5) 0.0237(11) Uani 1 1 d . . .
H6D H 0.3287 -0.2169 0.2843 0.036 Uiso 1 1 calc R . .
H6C H 0.3032 -0.0312 0.3064 0.036 Uiso 1 1 calc R . .
H6B H 0.4384 -0.0885 0.1837 0.036 Uiso 1 1 calc R . .
C7 C 0.2537(7) 0.2957(6) 0.0187(5) 0.0229(11) Uani 1 1 d . . .
H7D H 0.3597 0.3526 -0.0050 0.034 Uiso 0.50 1 calc PR B 1
H7C H 0.1683 0.3625 0.0704 0.034 Uiso 0.50 1 calc PR B 1
H7B H 0.2227 0.2710 -0.0587 0.034 Uiso 0.50 1 calc PR B 1
H7X H 0.164(15) 0.276(15) -0.024(11) 0.034 Uiso 0.50 1 d P C 2
H7Y H 0.362(15) 0.329(14) -0.052(11) 0.034 Uiso 0.50 1 d P D 2
H7Z H 0.238(15) 0.409(15) 0.074(11) 0.034 Uiso 0.50 1 d P E 2
C8 C 0.1763(6) -0.0531(5) -0.1616(4) 0.0139(9) Uani 1 1 d . . .
C9 C 0.1764(6) 0.0191(6) 0.0971(4) 0.0154(10) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.5000 0.02479(15) Uani 1 2 d S . .
N3 N 0.3831(5) 0.3006(5) 0.2991(4) 0.0240(10) Uani 1 1 d . . .
C3 C 0.4221(6) 0.3762(6) 0.3694(5) 0.0218(11) Uani 1 1 d . . .
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'
Ag Ag -0.8971 1.1015 '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
C2 Ag1 N/C1 171.08(19) . . ?
N/C1 N/C1 Ag1 177.7(6) 2_556 . ?
N2 C2 Ag1 176.0(5) . . ?
C8 Pt1 C8 180.0(3) 2 . ?
C8 Pt1 C9 91.02(17) 2 2 ?
C8 Pt1 C9 88.98(17) . 2 ?
C8 Pt1 C9 88.98(17) 2 . ?
C8 Pt1 C9 91.02(17) . . ?
C9 Pt1 C9 180.00(19) 2 . ?
C8 N4 C4 124.5(4) . . ?
C8 N4 H4A 117.7 . . ?
C4 N4 H4A 117.7 . . ?
C8 N5 C5 125.3(4) . . ?
C8 N5 H5A 117.4 . . ?
C5 N5 H5A 117.4 . . ?
C9 N6 C6 125.6(4) . . ?
C9 N6 H6A 117.2 . . ?
C6 N6 H6A 117.2 . . ?
C9 N7 C7 123.8(4) . . ?
C9 N7 H7A 118.1 . . ?
C7 N7 H7A 118.1 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4C 109.5 . . ?
N4 C4 H4B 109.5 . . ?
N4 C4 H4X 109.5 . . ?
N4 C4 H4Y 109.5 . . ?
H4X C4 H4Y 109.5 . . ?
N4 C4 H4Z 109.5 . . ?
H4X C4 H4Z 109.5 . . ?
H4Y C4 H4Z 109.5 . . ?
N5 C5 H5D 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5D C5 H5C 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5D C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
N6 C6 H6D 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6D C6 H6C 109.5 . . ?
N6 C6 H6B 109.5 . . ?
H6D C6 H6B 109.5 . . ?
H6C C6 H6B 109.5 . . ?
N7 C7 H7D 109.5 . . ?
N7 C7 H7C 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7X 106(7) . . ?
H7D C7 H7X 135.8 . . ?
H7C C7 H7X 81.9 . . ?
H7B C7 H7X 31.7 . . ?
N7 C7 H7Y 114(7) . . ?
H7D C7 H7Y 31.8 . . ?
H7C C7 H7Y 129.7 . . ?
H7B C7 H7Y 78.8 . . ?
H7X C7 H7Y 108(9) . . ?
N7 C7 H7Z 116(6) . . ?
H7D C7 H7Z 71.7 . . ?
H7C C7 H7Z 38.7 . . ?
H7B C7 H7Z 131.4 . . ?
H7X C7 H7Z 115(9) . . ?
H7Y C7 H7Z 98(9) . . ?
N4 C8 N5 116.2(4) . . ?
N4 C8 Pt1 124.5(3) . . ?
N5 C8 Pt1 119.3(3) . . ?
N6 C9 N7 116.1(4) . . ?
N6 C9 Pt1 119.2(3) . . ?
N7 C9 Pt1 124.7(3) . . ?
C3 Ag2 C3 180.0(2) . 2_666 ?
N3 C3 Ag2 176.3(5) . . ?
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
Ag1 C2 2.051(5) . ?
Ag1 N/C1 2.070(4) . ?
N/C1 N/C1 1.154(9) 2_556 ?
N2 C2 1.150(6) . ?
Pt1 C8 2.043(4) 2 ?
Pt1 C8 2.043(4) . ?
Pt1 C9 2.048(5) 2 ?
Pt1 C9 2.048(5) . ?
N4 C8 1.322(6) . ?
N4 C4 1.460(6) . ?
N4 H4A 0.8800 . ?
N5 C8 1.336(6) . ?
N5 C5 1.458(6) . ?
N5 H5A 0.8800 . ?
N6 C9 1.329(6) . ?
N6 C6 1.459(6) . ?
N6 H6A 0.8800 . ?
N7 C9 1.336(6) . ?
N7 C7 1.459(6) . ?
N7 H7A 0.8800 . ?
C4 H4D 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4X 0.9801 . ?
C4 H4Y 0.9801 . ?
C4 H4Z 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7X 1.01(12) . ?
C7 H7Y 1.05(12) . ?
C7 H7Z 1.15(13) . ?
Ag2 C3 2.056(5) . ?
Ag2 C3 2.056(5) 2_666 ?
N3 C3 1.140(6) . ?
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
N4 H4A N3 0.88 2.46 3.123(6) 132.9 2_655
N5 H5A N2 0.88 2.15 3.006(6) 165.8 2_565
N6 H6A N2 0.88 2.18 3.021(6) 159.0 1_545
N7 H7A N3 0.88 2.37 3.028(5) 131.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ag1 N/C1 N/C1 -3(17) . . . 2_556 ?
N/C1 Ag1 C2 N2 -96(6) . . . . ?
C4 N4 C8 N5 -179.8(4) . . . . ?
C4 N4 C8 Pt1 2.1(6) . . . . ?
C5 N5 C8 N4 5.1(7) . . . . ?
C5 N5 C8 Pt1 -176.7(3) . . . . ?
C8 Pt1 C8 N4 -87(100) 2 . . . ?
C9 Pt1 C8 N4 -107.1(4) 2 . . . ?
C9 Pt1 C8 N4 72.9(4) . . . . ?
C8 Pt1 C8 N5 95(100) 2 . . . ?
C9 Pt1 C8 N5 74.8(4) 2 . . . ?
C9 Pt1 C8 N5 -105.2(4) . . . . ?
C6 N6 C9 N7 -1.2(7) . . . . ?
C6 N6 C9 Pt1 178.2(4) . . . . ?
C7 N7 C9 N6 -179.1(4) . . . . ?
C7 N7 C9 Pt1 1.6(7) . . . . ?
C8 Pt1 C9 N6 83.1(4) 2 . . . ?
C8 Pt1 C9 N6 -96.9(4) . . . . ?
C9 Pt1 C9 N6 -44(100) 2 . . . ?
C8 Pt1 C9 N7 -97.6(4) 2 . . . ?
C8 Pt1 C9 N7 82.4(4) . . . . ?
C9 Pt1 C9 N7 135(100) 2 . . . ?
C3 Ag2 C3 N3 8(100) 2_666 . . . ?
