#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:54:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179430 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332770
loop_
_publ_author_name
'Hayoun, Rebecca'
'Zhong, Diane K.'
'Rheingold, Arnold L.'
'Doerrer, Linda H.'
_publ_section_title
;
 Gold(III) and Platinum(II) Polypyridyl Double Salts and a General
 Metathesis Route to Metallophilic Interactions
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6120
_journal_page_last               6122
_journal_paper_doi               10.1021/ic060830z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C15 H11 Cl N3 Pt, C3 H7 N O, 0.5(Au Cl4), 0.5(Au Cl2)'
_chemical_formula_sum            'C18 H18 Au Cl4 N4 O Pt'
_chemical_formula_weight         840.22
_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                90.298(7)
_cell_angle_beta                 103.079(7)
_cell_angle_gamma                106.901(6)
_cell_formula_units_Z            2
_cell_length_a                   7.742(3)
_cell_length_b                   9.984(4)
_cell_length_c                   15.442(7)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.44
_cell_volume                     1109.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    13.405
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_correction_T_min  0.2130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.944
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3421
_reflns_number_total             3885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060830zsup1.cif
_cod_data_source_block           lhd24
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332770
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
Au1 Au 1.0000 0.0000 0.5000 0.03235(14) Uani 1 2 d S
Au2 Au 0.5000 0.5000 0.0000 0.03511(15) Uani 1 2 d S
Pt1 Pt 1.00961(3) 0.33062(2) 0.512245(19) 0.02401(12) Uani 1 1 d .
Cl1 Cl 1.3161(2) 0.41144(19) 0.58981(14) 0.0346(4) Uani 1 1 d .
Cl2 Cl 0.8959(3) -0.00745(19) 0.34989(15) 0.0397(5) Uani 1 1 d .
Cl3 Cl 0.5627(3) 0.5708(3) 0.14634(19) 0.0716(8) Uani 1 1 d .
Cl4 Cl 0.1936(3) 0.4708(3) -0.01135(19) 0.0610(7) Uani 1 1 d .
N1 N 1.0439(8) 0.3619(6) 0.3881(4) 0.0281(14) Uani 1 1 d .
N2 N 0.8906(8) 0.2782(6) 0.6158(5) 0.0272(14) Uani 1 1 d .
N3 N 0.7519(7) 0.2622(5) 0.4475(4) 0.0240(13) Uani 1 1 d .
N4 N 0.2396(14) 0.0009(9) -0.0276(6) 0.068(3) Uani 1 1 d .
O1 O 0.399(2) 0.0972(12) 0.1075(8) 0.145(5) Uani 1 1 d .
C1 C 1.2065(9) 0.4167(7) 0.3645(6) 0.0308(18) Uani 1 1 d .
H1A H 1.3180 0.4450 0.4089 0.037 Uiso 1 1 calc R
C2 C 1.2116(12) 0.4321(9) 0.2751(7) 0.043(2) Uani 1 1 d .
H2A H 1.3255 0.4676 0.2590 0.052 Uiso 1 1 calc R
C3 C 1.0482(12) 0.3944(8) 0.2118(6) 0.040(2) Uani 1 1 d .
H3A H 1.0486 0.4053 0.1514 0.048 Uiso 1 1 calc R
C4 C 0.8811(11) 0.3401(8) 0.2363(6) 0.0391(19) Uani 1 1 d .
H4A H 0.7681 0.3158 0.1929 0.047 Uiso 1 1 calc R
C5 C 0.8823(10) 0.3222(7) 0.3240(6) 0.0308(17) Uani 1 1 d .
C6 C 0.7145(10) 0.2655(7) 0.3581(6) 0.0298(17) Uani 1 1 d .
C7 C 0.5318(10) 0.2105(8) 0.3101(6) 0.0368(19) Uani 1 1 d .
H7A H 0.5013 0.2072 0.2475 0.044 Uiso 1 1 calc R
C8 C 0.3955(10) 0.1605(8) 0.3563(7) 0.039(2) Uani 1 1 d .
H8A H 0.2709 0.1240 0.3246 0.047 Uiso 1 1 calc R
C9 C 0.4390(10) 0.1634(7) 0.4473(7) 0.038(2) Uani 1 1 d .
H9A H 0.3446 0.1297 0.4778 0.045 Uiso 1 1 calc R
C10 C 0.6238(9) 0.2164(7) 0.4947(5) 0.0279(17) Uani 1 1 d .
C11 C 0.7004(10) 0.2262(7) 0.5901(6) 0.0302(17) Uani 1 1 d .
C12 C 0.5966(12) 0.1843(9) 0.6522(7) 0.042(2) Uani 1 1 d .
H12A H 0.4665 0.1479 0.6338 0.050 Uiso 1 1 calc R
C13 C 0.6839(13) 0.1958(9) 0.7411(7) 0.047(2) Uani 1 1 d .
H13A H 0.6138 0.1675 0.7838 0.056 Uiso 1 1 calc R
C14 C 0.8768(13) 0.2498(10) 0.7676(7) 0.048(2) Uani 1 1 d .
H14A H 0.9391 0.2596 0.8281 0.057 Uiso 1 1 calc R
C15 C 0.9755(11) 0.2890(7) 0.7013(5) 0.0322(17) Uani 1 1 d .
H15A H 1.1058 0.3241 0.7181 0.039 Uiso 1 1 calc R
C16 C 0.342(3) 0.1041(16) 0.0292(12) 0.131(8) Uani 1 1 d .
H16A H 0.3743 0.1933 0.0072 0.158 Uiso 1 1 calc R
C17 C 0.194(3) -0.1368(16) -0.0014(11) 0.137(7) Uani 1 1 d .
H17A H 0.1988 -0.1348 0.0619 0.205 Uiso 1 1 calc R
H17B H 0.2815 -0.1823 -0.0137 0.205 Uiso 1 1 calc R
H17C H 0.0693 -0.1886 -0.0344 0.205 Uiso 1 1 calc R
C18 C 0.183(2) 0.0165(16) -0.1226(9) 0.111(6) Uani 1 1 d .
H18A H 0.2415 0.1121 -0.1349 0.167 Uiso 1 1 calc R
H18B H 0.0493 -0.0044 -0.1404 0.167 Uiso 1 1 calc R
H18C H 0.2219 -0.0479 -0.1557 0.167 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 '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'
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
Cl2 Au1 Cl2 180.0 2_756 .
Cl2 Au1 Pt1 91.11(5) 2_756 .
Cl2 Au1 Pt1 88.89(5) . .
Cl2 Au1 Pt1 88.89(5) 2_756 2_756
Cl2 Au1 Pt1 91.11(5) . 2_756
Pt1 Au1 Pt1 180.0 . 2_756
Cl3 Au2 Cl3 180.0 2_665 .
Cl3 Au2 Cl4 90.13(10) 2_665 .
Cl3 Au2 Cl4 89.87(10) . .
Cl3 Au2 Cl4 89.87(10) 2_665 2_665
Cl3 Au2 Cl4 90.13(10) . 2_665
Cl4 Au2 Cl4 180.0 . 2_665
N3 Pt1 N1 81.2(3) . .
N3 Pt1 N2 80.8(3) . .
N1 Pt1 N2 161.9(2) . .
N3 Pt1 Cl1 179.8(2) . .
N1 Pt1 Cl1 99.06(18) . .
N2 Pt1 Cl1 99.01(19) . .
N3 Pt1 Au1 85.10(16) . .
N1 Pt1 Au1 94.18(16) . .
N2 Pt1 Au1 84.71(16) . .
Cl1 Pt1 Au1 94.77(5) . .
C1 N1 C5 119.6(7) . .
C1 N1 Pt1 126.7(5) . .
C5 N1 Pt1 113.7(5) . .
C15 N2 C11 119.7(7) . .
C15 N2 Pt1 127.3(5) . .
C11 N2 Pt1 113.0(5) . .
C10 N3 C6 124.8(6) . .
C10 N3 Pt1 117.7(5) . .
C6 N3 Pt1 117.5(5) . .
C16 N4 C17 120.5(12) . .
C16 N4 C18 123.0(13) . .
C17 N4 C18 116.1(11) . .
N1 C1 C2 121.0(8) . .
N1 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C3 C2 C1 118.7(8) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 120.1(8) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 119.5(8) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 121.0(7) . .
N1 C5 C6 114.4(7) . .
C4 C5 C6 124.5(7) . .
N3 C6 C7 118.4(7) . .
N3 C6 C5 113.1(6) . .
C7 C6 C5 128.3(8) . .
C6 C7 C8 118.5(8) . .
C6 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C9 C8 C7 121.1(7) . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C8 C9 C10 119.8(7) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
N3 C10 C9 117.3(7) . .
N3 C10 C11 113.8(6) . .
C9 C10 C11 128.8(7) . .
N2 C11 C12 120.8(8) . .
N2 C11 C10 114.6(7) . .
C12 C11 C10 124.5(7) . .
C13 C12 C11 119.8(8) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C12 C13 C14 119.6(9) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C15 118.1(9) . .
C13 C14 H14A 121.0 . .
C15 C14 H14A 121.0 . .
N2 C15 C14 122.0(8) . .
N2 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
O1 C16 N4 126.2(17) . .
O1 C16 H16A 116.9 . .
N4 C16 H16A 116.9 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl2 2.268(2) 2_756
Au1 Cl2 2.268(2) .
Au1 Pt1 3.2834(15) .
Au1 Pt1 3.2835(15) 2_756
Au2 Cl3 2.265(3) 2_665
Au2 Cl3 2.265(3) .
Au2 Cl4 2.270(2) .
Au2 Cl4 2.270(2) 2_665
Pt1 N3 1.935(5) .
Pt1 N1 2.008(7) .
Pt1 N2 2.019(6) .
Pt1 Cl1 2.3034(19) .
N1 C1 1.351(9) .
N1 C5 1.360(10) .
N2 C15 1.323(10) .
N2 C11 1.373(9) .
N3 C10 1.338(10) .
N3 C6 1.347(10) .
N4 C16 1.288(15) .
N4 C17 1.403(16) .
N4 C18 1.454(15) .
O1 C16 1.201(18) .
C1 C2 1.398(12) .
C1 H1A 0.9400 .
C2 C3 1.363(12) .
C2 H2A 0.9400 .
C3 C4 1.388(12) .
C3 H3A 0.9400 .
C4 C5 1.365(12) .
C4 H4A 0.9400 .
C5 C6 1.474(11) .
C6 C7 1.386(10) .
C7 C8 1.382(12) .
C7 H7A 0.9400 .
C8 C9 1.367(13) .
C8 H8A 0.9400 .
C9 C10 1.395(11) .
C9 H9A 0.9400 .
C10 C11 1.449(11) .
C11 C12 1.378(12) .
C12 C13 1.374(13) .
C12 H12A 0.9400 .
C13 C14 1.394(13) .
C13 H13A 0.9400 .
C14 C15 1.403(12) .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
