#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:54:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179430 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332771.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_4332771
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_sum            'C36 H36 Au2 Br6 Cl2 N8 O2 Pt2'
_chemical_formula_weight         1947.20
_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                89.093(9)
_cell_angle_beta                 76.112(9)
_cell_angle_gamma                71.306(9)
_cell_formula_units_Z            1
_cell_length_a                   7.996(4)
_cell_length_b                   10.059(5)
_cell_length_c                   15.765(8)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.45
_cell_volume                     1163.4(10)
_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      208(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7976
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    17.587
_exptl_absorpt_correction_T_max  0.2722
_exptl_absorpt_correction_T_min  0.1268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.756
_refine_diff_density_min         -3.606
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4346
_reflns_number_total             5086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060830zsup1.cif
_cod_data_source_block           lhd32
_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               4332771
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
Pt1 Pt 1.00345(5) -0.33003(4) -0.01088(2) 0.02555(13) Uani 1 1 d .
Au1 Au 0.0000 0.0000 0.0000 0.03702(17) Uani 1 2 d S
Au2 Au 0.5000 -0.5000 0.5000 0.03825(18) Uani 1 2 d S
Br1 Br -0.10303(17) 0.00618(12) 0.15616(9) 0.0453(3) Uani 1 1 d .
Br2 Br 0.81961(18) -0.54138(19) 0.48560(10) 0.0620(4) Uani 1 1 d .
Br3 Br 0.5653(2) -0.5889(2) 0.35005(10) 0.0811(6) Uani 1 1 d .
Cl1 Cl 1.3117(2) -0.4079(2) -0.09180(13) 0.0182(4) Uani 1 1 d .
O1 O 0.619(3) 0.088(2) -0.3839(10) 0.163(9) Uani 1 1 d .
N1 N 0.8810(12) -0.2750(9) -0.1126(6) 0.0313(18) Uani 1 1 d .
N2 N 0.7546(11) -0.2673(9) 0.0547(6) 0.0319(18) Uani 1 1 d .
N3 N 1.0407(12) -0.3646(8) 0.1102(5) 0.0288(17) Uani 1 1 d .
N4 N 0.761(2) -0.0097(14) -0.5183(8) 0.075(4) Uani 1 1 d .
C1 C 0.9651(17) -0.2833(12) -0.1977(7) 0.038(2) Uani 1 1 d .
H1A H 1.0929 -0.3189 -0.2167 0.046 Uiso 1 1 calc R
C2 C 0.8569(19) -0.2370(14) -0.2584(8) 0.046(3) Uani 1 1 d .
H2A H 0.9143 -0.2423 -0.3183 0.056 Uiso 1 1 calc R
C3 C 0.672(2) -0.1853(14) -0.2320(10) 0.056(3) Uani 1 1 d .
H3A H 0.6017 -0.1540 -0.2728 0.067 Uiso 1 1 calc R
C4 C 0.5895(17) -0.1797(12) -0.1433(9) 0.044(3) Uani 1 1 d .
H4A H 0.4618 -0.1461 -0.1238 0.053 Uiso 1 1 calc R
C5 C 0.6949(14) -0.2237(11) -0.0831(7) 0.032(2) Uani 1 1 d .
C6 C 0.6190(14) -0.2189(10) 0.0121(8) 0.035(2) Uani 1 1 d .
C7 C 0.4405(14) -0.1684(12) 0.0585(9) 0.044(3) Uani 1 1 d .
H7A H 0.3470 -0.1323 0.0295 0.052 Uiso 1 1 calc R
C8 C 0.3992(16) -0.1716(12) 0.1506(9) 0.044(3) Uani 1 1 d .
H8A H 0.2771 -0.1399 0.1831 0.053 Uiso 1 1 calc R
C9 C 0.5372(16) -0.2210(12) 0.1936(9) 0.043(3) Uani 1 1 d .
H9A H 0.5092 -0.2204 0.2550 0.052 Uiso 1 1 calc R
C10 C 0.7175(14) -0.2715(11) 0.1450(6) 0.032(2) Uani 1 1 d .
C11 C 0.8848(15) -0.3292(10) 0.1736(7) 0.031(2) Uani 1 1 d .
C12 C 0.8866(18) -0.3455(13) 0.2624(8) 0.045(3) Uani 1 1 d .
H12A H 0.7769 -0.3199 0.3062 0.054 Uiso 1 1 calc R
C13 C 1.052(2) -0.3995(14) 0.2841(9) 0.050(3) Uani 1 1 d .
H13A H 1.0557 -0.4120 0.3429 0.060 Uiso 1 1 calc R
C14 C 1.2097(17) -0.4346(13) 0.2190(8) 0.043(3) Uani 1 1 d .
H14A H 1.3228 -0.4701 0.2332 0.052 Uiso 1 1 calc R
C15 C 1.2036(16) -0.4182(11) 0.1334(8) 0.038(2) Uani 1 1 d .
H15A H 1.3131 -0.4441 0.0894 0.046 Uiso 1 1 calc R
C16 C 0.702(5) 0.096(3) -0.4634(16) 0.164(16) Uani 1 1 d .
H16A H 0.7194 0.1810 -0.4812 0.197 Uiso 1 1 calc R
C17 C 0.745(4) -0.153(2) -0.4982(17) 0.120(9) Uani 1 1 d .
H17A H 0.6908 -0.1536 -0.4362 0.180 Uiso 1 1 calc R
H17B H 0.8648 -0.2235 -0.5137 0.180 Uiso 1 1 calc R
H17C H 0.6681 -0.1741 -0.5317 0.180 Uiso 1 1 calc R
C18 C 0.845(4) -0.006(3) -0.6134(15) 0.141(12) Uani 1 1 d .
H18A H 0.8516 0.0874 -0.6252 0.211 Uiso 1 1 calc R
H18B H 0.7710 -0.0285 -0.6479 0.211 Uiso 1 1 calc R
H18C H 0.9666 -0.0741 -0.6288 0.211 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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
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
N2 Pt1 N3 80.7(4) . .
N2 Pt1 N1 81.1(4) . .
N3 Pt1 N1 161.9(4) . .
N2 Pt1 Cl1 179.9(3) . .
N3 Pt1 Cl1 99.1(3) . .
N1 Pt1 Cl1 99.0(3) . .
Br1 Au1 Br1 180.0 2 .
Br2 Au2 Br2 179.999(2) . 2_646
Br2 Au2 Br3 90.18(5) . .
Br2 Au2 Br3 89.82(5) 2_646 .
Br2 Au2 Br3 89.82(5) . 2_646
Br2 Au2 Br3 90.18(5) 2_646 2_646
Br3 Au2 Br3 180.0 . 2_646
C1 N1 C5 122.0(9) . .
C1 N1 Pt1 126.6(7) . .
C5 N1 Pt1 111.4(7) . .
C6 N2 C10 121.9(9) . .
C6 N2 Pt1 119.7(8) . .
C10 N2 Pt1 118.5(7) . .
C11 N3 C15 118.8(9) . .
C11 N3 Pt1 113.8(7) . .
C15 N3 Pt1 127.4(8) . .
C16 N4 C18 124.2(19) . .
C16 N4 C17 125(2) . .
C18 N4 C17 110.7(16) . .
N1 C1 C2 118.4(11) . .
C3 C2 C1 121.5(12) . .
C2 C3 C4 118.5(12) . .
C3 C4 C5 120.4(12) . .
N1 C5 C4 119.2(10) . .
N1 C5 C6 116.8(9) . .
C4 C5 C6 124.0(10) . .
C7 C6 N2 120.3(11) . .
C7 C6 C5 128.7(10) . .
N2 C6 C5 111.0(9) . .
C6 C7 C8 118.9(11) . .
C9 C8 C7 120.6(10) . .
C8 C9 C10 119.5(12) . .
N2 C10 C9 118.8(10) . .
N2 C10 C11 110.9(9) . .
C9 C10 C11 130.3(10) . .
N3 C11 C12 121.1(10) . .
N3 C11 C10 116.1(9) . .
C12 C11 C10 122.8(10) . .
C13 C12 C11 119.1(11) . .
C14 C13 C12 119.2(11) . .
C13 C14 C15 120.3(11) . .
C14 C15 N3 121.4(11) . .
N4 C16 O1 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 1.912(9) .
Pt1 N3 2.010(8) .
Pt1 N1 2.053(8) .
Pt1 Cl1 2.367(2) .
Au1 Br1 2.3961(18) 2
Au1 Br1 2.3962(18) .
Au2 Br2 2.4081(18) .
Au2 Br2 2.4082(18) 2_646
Au2 Br3 2.4157(19) .
Au2 Br3 2.4158(19) 2_646
O1 C16 1.29(3) .
N1 C1 1.339(14) .
N1 C5 1.371(14) .
N2 C6 1.366(13) .
N2 C10 1.386(13) .
N3 C11 1.345(14) .
N3 C15 1.375(13) .
N4 C16 1.27(3) .
N4 C18 1.49(2) .
N4 C17 1.51(3) .
C1 C2 1.416(16) .
C2 C3 1.36(2) .
C3 C4 1.39(2) .
C4 C5 1.392(15) .
C5 C6 1.472(16) .
C6 C7 1.370(15) .
C7 C8 1.413(19) .
C8 C9 1.385(19) .
C9 C10 1.391(15) .
C10 C11 1.454(15) .
C11 C12 1.409(15) .
C12 C13 1.381(18) .
C13 C14 1.370(19) .
C14 C15 1.368(17) .
