#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:26:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179449 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334654.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_4334654
loop_
_publ_author_name
'Li-Yi Zhang'
'Liang-Jin Xu'
'Xu Zhang'
'Jin-Yun Wang'
'Jia Li'
'Zhong-Ning Chen'
_publ_section_title
;
 Spectroscopic and Phosphorescent Modulation in Triphosphine-Supported
 PtAg2 Heterotrinuclear Alkynyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5167
_journal_page_last               5175
_journal_paper_doi               10.1021/ic4000457
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C92 H92 Ag2 Cl2 O16 P6 Pt'
_chemical_formula_weight         2121.21
_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                108.749(4)
_cell_angle_beta                 102.47
_cell_angle_gamma                109.671(2)
_cell_formula_units_Z            1
_cell_length_a                   12.535(5)
_cell_length_b                   13.624(5)
_cell_length_c                   16.041(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2275.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16677
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7780
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0491
_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)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                6027
_reflns_number_total             7746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000457_si_002_07.cif
_cod_data_source_block           9_2(acetone)
_cod_original_cell_volume        2275.5(15)
_cod_database_code               4334654
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 0.0000 0.0000 0.0000 0.03147(11) Uani 1 2 d S
Ag1 Ag 0.22074(5) 0.09032(4) 0.16948(3) 0.05020(16) Uani 1 1 d .
P1 P 0.24246(15) -0.08409(14) 0.10188(11) 0.0403(4) Uani 1 1 d .
P2 P -0.01852(13) -0.18531(13) -0.04625(10) 0.0320(3) Uani 1 1 d .
P3 P 0.23046(14) 0.28080(14) 0.23533(11) 0.0372(4) Uani 1 1 d .
O1 O 0.1486(6) -0.1619(5) -0.4671(4) 0.0801(18) Uani 1 1 d .
O2 O 0.2201(7) 0.0366(6) -0.4764(4) 0.109(3) Uani 1 1 d .
O3 O 0.2015(6) 0.2202(5) -0.3539(4) 0.097(2) Uani 1 1 d .
C1 C 0.1331(5) -0.1796(5) -0.0197(4) 0.0374(14) Uani 1 1 d .
H1A H 0.1676 -0.1556 -0.0624 0.045 Uiso 1 1 calc R
H1B H 0.1245 -0.2572 -0.0336 0.045 Uiso 1 1 calc R
C2 C 0.0848(5) 0.2733(5) 0.1732(4) 0.0351(14) Uani 1 1 d .
H2A H 0.0269 0.2437 0.2008 0.042 Uiso 1 1 calc R
H2B H 0.0960 0.3512 0.1848 0.042 Uiso 1 1 calc R
C3 C 0.3865(6) -0.0753(6) 0.0913(4) 0.0483(17) Uani 1 1 d .
C4 C 0.3986(7) -0.1591(8) 0.0252(6) 0.080(3) Uani 1 1 d .
H4A H 0.3290 -0.2233 -0.0210 0.096 Uiso 1 1 calc R
C5 C 0.5111(8) -0.1516(10) 0.0246(7) 0.101(3) Uani 1 1 d .
H5A H 0.5158 -0.2116 -0.0204 0.121 Uiso 1 1 calc R
C6 C 0.6118(10) -0.0608(11) 0.0868(8) 0.113(4) Uani 1 1 d .
H6A H 0.6871 -0.0580 0.0873 0.136 Uiso 1 1 calc R
C7 C 0.6049(8) 0.0300(10) 0.1511(8) 0.113(4) Uani 1 1 d .
H7A H 0.6755 0.0961 0.1933 0.136 Uiso 1 1 calc R
C8 C 0.4890(7) 0.0228(8) 0.1529(6) 0.080(3) Uani 1 1 d .
H8A H 0.4836 0.0843 0.1955 0.096 Uiso 1 1 calc R
C9 C 0.2124(5) -0.1667(6) 0.1684(4) 0.0468(17) Uani 1 1 d .
C10 C 0.2175(8) -0.2726(7) 0.1455(6) 0.076(3) Uani 1 1 d .
H10A H 0.2424 -0.3003 0.0959 0.091 Uiso 1 1 calc R
C11 C 0.1863(9) -0.3371(8) 0.1952(6) 0.088(3) Uani 1 1 d .
H11A H 0.1878 -0.4085 0.1775 0.106 Uiso 1 1 calc R
C12 C 0.1539(9) -0.2977(9) 0.2685(7) 0.090(3) Uani 1 1 d .
H12A H 0.1314 -0.3423 0.3007 0.108 Uiso 1 1 calc R
C13 C 0.1536(9) -0.1917(9) 0.2964(6) 0.091(3) Uani 1 1 d .
H13A H 0.1359 -0.1624 0.3499 0.109 Uiso 1 1 calc R
C14 C 0.1796(7) -0.1281(7) 0.2449(5) 0.064(2) Uani 1 1 d .
H14A H 0.1749 -0.0581 0.2623 0.077 Uiso 1 1 calc R
C15 C -0.1064(6) -0.2777(5) -0.0016(4) 0.0405(15) Uani 1 1 d .
C16 C -0.0814(7) -0.3636(6) 0.0111(5) 0.0583(19) Uani 1 1 d .
H16A H -0.0160 -0.3735 -0.0020 0.070 Uiso 1 1 calc R
C17 C -0.1499(8) -0.4354(7) 0.0424(6) 0.075(2) Uani 1 1 d .
H17A H -0.1265 -0.4876 0.0571 0.090 Uiso 1 1 calc R
C18 C -0.2539(9) -0.4284(7) 0.0515(6) 0.083(3) Uani 1 1 d .
H18A H -0.3045 -0.4804 0.0680 0.100 Uiso 1 1 calc R
C19 C -0.2846(7) -0.3458(7) 0.0365(5) 0.068(2) Uani 1 1 d .
H19A H -0.3552 -0.3417 0.0428 0.081 Uiso 1 1 calc R
C20 C -0.2093(6) -0.2698(6) 0.0123(4) 0.0503(17) Uani 1 1 d .
H20A H -0.2274 -0.2116 0.0049 0.060 Uiso 1 1 calc R
C21 C 0.2499(6) 0.3483(5) 0.3593(4) 0.0446(16) Uani 1 1 d .
C22 C 0.1828(8) 0.4036(7) 0.3909(5) 0.071(2) Uani 1 1 d .
H22A H 0.1185 0.4012 0.3472 0.085 Uiso 1 1 calc R
C23 C 0.2095(10) 0.4633(8) 0.4874(6) 0.089(3) Uani 1 1 d .
H23A H 0.1637 0.5007 0.5076 0.107 Uiso 1 1 calc R
C24 C 0.3014(9) 0.4662(8) 0.5506(6) 0.084(3) Uani 1 1 d .
H24A H 0.3203 0.5064 0.6150 0.101 Uiso 1 1 calc R
C25 C 0.3670(9) 0.4102(9) 0.5204(6) 0.099(3) Uani 1 1 d .
H25A H 0.4301 0.4122 0.5649 0.119 Uiso 1 1 calc R
C26 C 0.3428(8) 0.3504(8) 0.4255(5) 0.075(2) Uani 1 1 d .
H26A H 0.3884 0.3121 0.4065 0.090 Uiso 1 1 calc R
C27 C 0.3481(6) 0.3920(5) 0.2242(4) 0.0432(16) Uani 1 1 d .
C28 C 0.4393(6) 0.3723(7) 0.1998(5) 0.062(2) Uani 1 1 d .
H28A H 0.4397 0.3009 0.1875 0.075 Uiso 1 1 calc R
C29 C 0.5317(7) 0.4580(9) 0.1933(6) 0.078(3) Uani 1 1 d .
H29A H 0.5951 0.4447 0.1789 0.093 Uiso 1 1 calc R
C30 C 0.5294(8) 0.5606(9) 0.2079(6) 0.090(3) Uani 1 1 d .
H30A H 0.5898 0.6163 0.2010 0.107 Uiso 1 1 calc R
C31 C 0.4396(8) 0.5838(8) 0.2326(6) 0.083(3) Uani 1 1 d .
H31A H 0.4391 0.6550 0.2436 0.100 Uiso 1 1 calc R
C32 C 0.3485(7) 0.4975(6) 0.2409(5) 0.063(2) Uani 1 1 d .
H32A H 0.2871 0.5120 0.2581 0.076 Uiso 1 1 calc R
C33 C 0.0327(5) -0.0021(5) -0.1168(4) 0.0375(14) Uani 1 1 d .
C34 C 0.0515(5) -0.0053(5) -0.1885(4) 0.0388(14) Uani 1 1 d .
C35 C 0.0880(6) 0.0030(6) -0.2663(4) 0.0430(16) Uani 1 1 d .
C36 C 0.0980(6) -0.0883(6) -0.3284(4) 0.0501(17) Uani 1 1 d .
H36A H 0.0794 -0.1566 -0.3215 0.060 Uiso 1 1 calc R
C37 C 0.1362(7) -0.0765(6) -0.4013(4) 0.0566(19) Uani 1 1 d .
C38 C 0.1719(7) 0.0287(7) -0.4087(5) 0.061(2) Uani 1 1 d .
C39 C 0.1600(7) 0.1182(6) -0.3467(5) 0.059(2) Uani 1 1 d .
C40 C 0.1182(6) 0.1056(6) -0.2746(4) 0.0530(18) Uani 1 1 d .
H40A H 0.1109 0.1662 -0.2326 0.064 Uiso 1 1 calc R
C41 C 0.1100(11) -0.2694(8) -0.4635(7) 0.119(4) Uani 1 1 d .
H41A H 0.1212 -0.3224 -0.5132 0.179 Uiso 1 1 calc R
H41B H 0.0255 -0.2986 -0.4715 0.179 Uiso 1 1 calc R
H41C H 0.1569 -0.2606 -0.4035 0.179 Uiso 1 1 calc R
C42 C 0.1945(11) 0.0875(10) -0.5279(7) 0.121(4) Uani 1 1 d .
H42A H 0.2365 0.0825 -0.5715 0.182 Uiso 1 1 calc R
H42B H 0.2196 0.1671 -0.4881 0.182 Uiso 1 1 calc R
H42C H 0.1084 0.0507 -0.5625 0.182 Uiso 1 1 calc R
C43 C 0.1436(9) 0.2917(8) -0.3299(7) 0.085(3) Uani 1 1 d .
H43A H 0.1831 0.3612 -0.3364 0.128 Uiso 1 1 calc R
H43B H 0.1485 0.3108 -0.2657 0.128 Uiso 1 1 calc R
H43C H 0.0598 0.2520 -0.3712 0.128 Uiso 1 1 calc R
Cl1 Cl 0.1358(2) 0.60112(19) 0.75428(14) 0.0752(6) Uani 1 1 d .
O4 O 0.2473(11) 0.6103(11) 0.7775(13) 0.308(10) Uani 1 1 d .
O5 O 0.0716(11) 0.5186(7) 0.6664(6) 0.203(5) Uani 1 1 d .
O6 O 0.0938(16) 0.5730(8) 0.8176(7) 0.248(8) Uani 1 1 d .
O7 O 0.1386(5) 0.7090(5) 0.7642(4) 0.0756(16) Uani 1 1 d .
C44 C 0.5243(12) 0.0348(15) 0.3898(10) 0.184(7) Uani 1 1 d .
H44A H 0.4776 -0.0162 0.3242 0.276 Uiso 1 1 calc R
H44B H 0.4965 -0.0022 0.4279 0.276 Uiso 1 1 calc R
H44C H 0.6086 0.0528 0.4019 0.276 Uiso 1 1 calc R
C45 C 0.5088(13) 0.1434(14) 0.4135(11) 0.134(5) Uani 1 1 d .
C46 C 0.5771(17) 0.2271(16) 0.5111(12) 0.267(12) Uani 1 1 d .
H46A H 0.5601 0.2928 0.5222 0.400 Uiso 1 1 calc R
H46B H 0.6625 0.2511 0.5238 0.400 Uiso 1 1 calc R
H46C H 0.5539 0.1928 0.5521 0.400 Uiso 1 1 calc R
O8 O 0.4419(11) 0.1480(10) 0.3531(6) 0.184(5) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C33 Pt1 C33 180.0(6) . 2
C33 Pt1 P2 88.04(17) . .
C33 Pt1 P2 91.96(17) 2 .
C33 Pt1 P2 91.96(17) . 2
C33 Pt1 P2 88.04(17) 2 2
P2 Pt1 P2 180.00(7) . 2
C33 Pt1 Ag1 114.78(16) . .
C33 Pt1 Ag1 65.22(16) 2 .
P2 Pt1 Ag1 92.00(4) . .
P2 Pt1 Ag1 88.00(4) 2 .
C33 Pt1 Ag1 65.22(16) . 2
C33 Pt1 Ag1 114.78(16) 2 2
P2 Pt1 Ag1 88.00(4) . 2
P2 Pt1 Ag1 92.00(4) 2 2
Ag1 Pt1 Ag1 180.00(3) . 2
P1 Ag1 P3 170.65(6) . .
P1 Ag1 Pt1 89.80(4) . .
P3 Ag1 Pt1 94.36(4) . .
C9 P1 C3 104.7(3) . .
C9 P1 C1 105.6(3) . .
C3 P1 C1 102.8(3) . .
C9 P1 Ag1 110.2(2) . .
C3 P1 Ag1 119.7(2) . .
C1 P1 Ag1 112.6(2) . .
C15 P2 C2 102.9(3) . 2
C15 P2 C1 109.2(3) . .
C2 P2 C1 100.8(3) 2 .
C15 P2 Pt1 118.7(2) . .
C2 P2 Pt1 114.8(2) 2 .
C1 P2 Pt1 108.9(2) . .
C27 P3 C21 102.6(3) . .
C27 P3 C2 106.8(3) . .
C21 P3 C2 103.0(3) . .
C27 P3 Ag1 115.4(2) . .
C21 P3 Ag1 119.8(2) . .
C2 P3 Ag1 107.99(19) . .
C37 O1 C41 116.7(6) . .
C42 O2 C38 122.6(8) . .
C39 O3 C43 118.1(6) . .
P2 C1 P1 116.8(3) . .
P2 C2 P3 116.2(3) 2 .
C4 C3 C8 118.0(7) . .
C4 C3 P1 124.5(5) . .
C8 C3 P1 117.5(6) . .
C3 C4 C5 122.0(8) . .
C6 C5 C4 121.0(9) . .
C5 C6 C7 119.5(9) . .
C6 C7 C8 119.9(9) . .
C3 C8 C7 119.3(9) . .
C14 C9 C10 116.7(7) . .
C14 C9 P1 120.2(6) . .
C10 C9 P1 123.1(6) . .
C11 C10 C9 121.2(8) . .
C12 C11 C10 120.6(9) . .
C11 C12 C13 120.2(10) . .
C12 C13 C14 119.9(9) . .
C9 C14 C13 121.2(8) . .
C16 C15 C20 117.8(6) . .
C16 C15 P2 122.1(5) . .
C20 C15 P2 119.9(5) . .
C17 C16 C15 122.1(8) . .
C16 C17 C18 118.4(8) . .
C17 C18 C19 121.2(8) . .
C20 C19 C18 118.8(8) . .
C19 C20 C15 121.5(7) . .
C22 C21 C26 118.3(6) . .
C22 C21 P3 123.8(5) . .
C26 C21 P3 117.7(5) . .
C21 C22 C23 121.2(8) . .
C24 C23 C22 119.6(9) . .
C23 C24 C25 119.8(8) . .
C24 C25 C26 122.0(8) . .
C25 C26 C21 119.1(8) . .
C28 C27 C32 118.7(7) . .
C28 C27 P3 120.2(6) . .
C32 C27 P3 121.2(5) . .
C27 C28 C29 120.7(8) . .
C30 C29 C28 120.0(8) . .
C29 C30 C31 121.1(9) . .
C30 C31 C32 118.2(9) . .
C27 C32 C31 121.3(8) . .
C34 C33 Pt1 178.9(6) . .
C33 C34 C35 172.9(7) . .
C40 C35 C36 120.9(6) . .
C40 C35 C34 118.5(6) . .
C36 C35 C34 120.6(6) . .
C35 C36 C37 119.1(6) . .
O1 C37 C36 123.9(7) . .
O1 C37 C38 115.3(6) . .
C36 C37 C38 120.8(6) . .
O2 C38 C39 123.9(7) . .
O2 C38 C37 117.0(7) . .
C39 C38 C37 119.1(6) . .
O3 C39 C38 116.7(6) . .
O3 C39 C40 122.8(6) . .
C38 C39 C40 120.3(7) . .
C35 C40 C39 119.8(6) . .
O4 Cl1 O5 108.1(9) . .
O4 Cl1 O6 105.2(10) . .
O5 Cl1 O6 112.0(8) . .
O4 Cl1 O7 110.0(7) . .
O5 Cl1 O7 112.8(5) . .
O6 Cl1 O7 108.5(5) . .
O8 C45 C46 129.3(17) . .
O8 C45 C44 116.8(15) . .
C46 C45 C44 113.9(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C33 1.996(6) .
Pt1 C33 1.996(6) 2
Pt1 P2 2.3032(18) .
Pt1 P2 2.3032(18) 2
Pt1 Ag1 2.9782(10) .
Pt1 Ag1 2.9782(10) 2
Ag1 P1 2.4089(18) .
Ag1 P3 2.4155(19) .
P1 C9 1.791(7) .
P1 C3 1.817(7) .
P1 C1 1.842(6) .
P2 C15 1.817(6) .
P2 C2 1.818(5) 2
P2 C1 1.824(6) .
P3 C27 1.812(6) .
P3 C21 1.822(6) .
P3 C2 1.833(6) .
O1 C37 1.376(8) .
O1 C41 1.404(10) .
O2 C42 1.292(12) .
O2 C38 1.368(7) .
O3 C39 1.362(8) .
O3 C43 1.407(10) .
C2 P2 1.818(5) 2
C3 C4 1.364(10) .
C3 C8 1.364(10) .
C4 C5 1.381(11) .
C5 C6 1.315(13) .
C6 C7 1.375(14) .
C7 C8 1.429(12) .
C9 C14 1.377(9) .
C9 C10 1.398(9) .
C10 C11 1.384(11) .
C11 C12 1.335(12) .
C12 C13 1.369(13) .
C13 C14 1.389(11) .
C15 C16 1.372(9) .
C15 C20 1.387(9) .
C16 C17 1.372(10) .
C17 C18 1.374(12) .
C18 C19 1.376(12) .
C19 C20 1.369(9) .
C21 C22 1.379(10) .
C21 C26 1.382(10) .
C22 C23 1.397(9) .
C23 C24 1.340(12) .
C24 C25 1.361(13) .
C25 C26 1.381(11) .
C27 C28 1.366(9) .
C27 C32 1.373(10) .
C28 C29 1.392(11) .
C29 C30 1.353(12) .
C30 C31 1.370(12) .
C31 C32 1.403(10) .
C33 C34 1.213(8) .
C34 C35 1.444(8) .
C35 C40 1.378(9) .
C35 C36 1.385(8) .
C36 C37 1.391(8) .
C37 C38 1.403(10) .
C38 C39 1.380(10) .
C39 C40 1.404(9) .
Cl1 O4 1.317(10) .
Cl1 O5 1.334(8) .
Cl1 O6 1.342(9) .
Cl1 O7 1.415(6) .
C44 C45 1.496(19) .
C45 O8 1.170(14) .
C45 C46 1.450(18) .
