#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:26:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179449 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334652.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_4334652
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            'C84 H80 Ag2 Cl6 O12 P6 Pt'
_chemical_formula_weight         2090.83
_chemical_name_systematic
; 
 ? 
;
_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                 95.843(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.257(5)
_cell_length_b                   19.503(9)
_cell_length_c                   19.168(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4558(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39808
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.5509
_exptl_absorpt_correction_T_min  0.2204
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                7040
_reflns_number_total             10331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000457_si_002_05.cif
_cod_data_source_block           5_2CH2CL2_2H2O
_cod_database_code               4334652
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
Pt1 Pt 0.0000 0.5000 0.5000 0.03224(13) Uani 1 2 d S
Ag1 Ag 0.13740(4) 0.44561(3) 0.39628(3) 0.04911(17) Uani 1 1 d .
Cl1 Cl 0.3543(3) 0.7656(2) 0.5588(4) 0.211(3) Uani 1 1 d D
P1 P 0.05502(13) 0.33392(8) 0.39230(9) 0.0396(4) Uani 1 1 d .
P2 P -0.06971(12) 0.39043(8) 0.51126(8) 0.0340(3) Uani 1 1 d .
P3 P 0.24367(12) 0.54873(8) 0.39996(9) 0.0410(4) Uani 1 1 d .
O1 O 0.3489(8) 0.5008(3) 0.9252(4) 0.100(3) Uani 1 1 d .
O2 O 0.3859(15) 0.7050(6) 0.5949(8) 0.389(19) Uani 1 1 d D
O3 O 0.3685(14) 0.7494(8) 0.4863(6) 0.341(14) Uani 1 1 d D
O4 O 0.4207(8) 0.8214(5) 0.5788(8) 0.284(10) Uani 1 1 d D
O5 O 0.2456(6) 0.7836(5) 0.5558(8) 0.235(7) Uani 1 1 d D
C1 C -0.0760(5) 0.3383(3) 0.4304(3) 0.0399(14) Uani 1 1 d .
H1A H -0.0990 0.2922 0.4409 0.048 Uiso 1 1 calc R
H1B H -0.1310 0.3576 0.3960 0.048 Uiso 1 1 calc R
C2 C -0.2140(5) 0.3972(3) 0.5253(3) 0.0403(14) Uani 1 1 d .
H2A H -0.2420 0.3515 0.5324 0.048 Uiso 1 1 calc R
H2B H -0.2538 0.4155 0.4830 0.048 Uiso 1 1 calc R
C3 C 0.0154(5) 0.2998(3) 0.3044(3) 0.0439(15) Uani 1 1 d .
C4 C 0.0289(9) 0.3395(5) 0.2471(5) 0.081(3) Uani 1 1 d .
H4B H 0.0571 0.3836 0.2529 0.097 Uiso 1 1 calc R
C5 C 0.0002(11) 0.3137(7) 0.1802(5) 0.114(4) Uani 1 1 d .
H5B H 0.0052 0.3420 0.1416 0.136 Uiso 1 1 calc R
C6 C -0.0350(8) 0.2477(6) 0.1697(5) 0.081(3) Uani 1 1 d .
H6A H -0.0482 0.2295 0.1248 0.097 Uiso 1 1 calc R
C7 C -0.0494(8) 0.2114(5) 0.2248(5) 0.089(3) Uani 1 1 d .
H7A H -0.0756 0.1669 0.2183 0.107 Uiso 1 1 calc R
C8 C -0.0278(7) 0.2357(4) 0.2926(4) 0.071(2) Uani 1 1 d .
H8A H -0.0426 0.2083 0.3302 0.085 Uiso 1 1 calc R
C9 C 0.1352(5) 0.2667(4) 0.4387(3) 0.0488(16) Uani 1 1 d .
C10 C 0.2470(6) 0.2706(5) 0.4438(4) 0.068(2) Uani 1 1 d .
H10A H 0.2803 0.3080 0.4247 0.082 Uiso 1 1 calc R
C11 C 0.3124(8) 0.2188(7) 0.4773(5) 0.099(4) Uani 1 1 d .
H11A H 0.3886 0.2210 0.4808 0.118 Uiso 1 1 calc R
C12 C 0.2570(12) 0.1629(6) 0.5057(5) 0.104(4) Uani 1 1 d .
H12A H 0.2979 0.1272 0.5274 0.125 Uiso 1 1 calc R
C13 C 0.1478(9) 0.1604(5) 0.5019(5) 0.088(3) Uani 1 1 d .
H13A H 0.1144 0.1243 0.5233 0.106 Uiso 1 1 calc R
C14 C 0.0845(7) 0.2090(4) 0.4678(4) 0.0612(19) Uani 1 1 d .
H14A H 0.0085 0.2049 0.4632 0.073 Uiso 1 1 calc R
C15 C -0.0035(5) 0.3327(3) 0.5770(3) 0.0486(16) Uani 1 1 d D
C16 C 0.1065(6) 0.3377(4) 0.5979(4) 0.071(2) Uani 1 1 d D
H16A H 0.1470 0.3728 0.5801 0.085 Uiso 1 1 calc R
C17 C 0.1574(9) 0.2922(5) 0.6444(5) 0.108(5) Uani 1 1 d D
H17A H 0.2324 0.2965 0.6569 0.130 Uiso 1 1 calc R
C18 C 0.1022(10) 0.2413(6) 0.6727(6) 0.125(6) Uani 1 1 d D
H18A H 0.1368 0.2121 0.7064 0.149 Uiso 1 1 calc R
C19 C -0.0056(10) 0.2341(5) 0.6502(5) 0.119(5) Uani 1 1 d D
H19A H -0.0442 0.1975 0.6668 0.142 Uiso 1 1 calc R
C20 C -0.0596(7) 0.2791(4) 0.6038(5) 0.075(2) Uani 1 1 d D
H20A H -0.1342 0.2735 0.5904 0.090 Uiso 1 1 calc R
C21 C 0.3916(5) 0.5432(3) 0.4070(3) 0.0505(16) Uani 1 1 d DU
C22 C 0.4617(5) 0.5872(4) 0.4469(4) 0.0601(19) Uani 1 1 d DU
H22A H 0.4331 0.6211 0.4739 0.072 Uiso 1 1 calc R
C23 C 0.5742(5) 0.5807(5) 0.4465(5) 0.077(2) Uani 1 1 d DU
H23A H 0.6212 0.6088 0.4750 0.093 Uiso 1 1 calc R
C24 C 0.6167(7) 0.5329(5) 0.4038(5) 0.085(3) Uani 1 1 d DU
H24A H 0.6912 0.5338 0.3984 0.103 Uiso 1 1 calc R
C25 C 0.5498(7) 0.4825(7) 0.3684(8) 0.133(5) Uani 1 1 d DU
H25A H 0.5786 0.4460 0.3450 0.159 Uiso 1 1 calc R
C26 C 0.4376(7) 0.4912(5) 0.3707(6) 0.091(3) Uani 1 1 d DU
H26A H 0.3906 0.4601 0.3463 0.109 Uiso 1 1 calc R
C27 C 0.2080(5) 0.6019(4) 0.3218(4) 0.0515(17) Uani 1 1 d .
C28 C 0.2676(7) 0.6591(5) 0.3083(5) 0.084(3) Uani 1 1 d .
H28A H 0.3300 0.6701 0.3378 0.100 Uiso 1 1 calc R
C29 C 0.2367(8) 0.6994(6) 0.2526(6) 0.115(4) Uani 1 1 d .
H29A H 0.2774 0.7383 0.2447 0.138 Uiso 1 1 calc R
C30 C 0.1472(9) 0.6839(8) 0.2081(6) 0.124(5) Uani 1 1 d .
H30A H 0.1265 0.7122 0.1700 0.149 Uiso 1 1 calc R
C31 C 0.0855(8) 0.6248(6) 0.2196(5) 0.087(3) Uani 1 1 d .
H31A H 0.0251 0.6129 0.1886 0.104 Uiso 1 1 calc R
C32 C 0.1169(7) 0.5847(5) 0.2781(4) 0.070(2) Uani 1 1 d .
H32A H 0.0761 0.5462 0.2875 0.085 Uiso 1 1 calc R
C33 C 0.0719(6) 0.5025(3) 0.6006(4) 0.0395(16) Uani 1 1 d .
C34 C 0.1160(6) 0.5050(3) 0.6587(4) 0.0426(16) Uani 1 1 d .
C35 C 0.1737(7) 0.5035(3) 0.7264(4) 0.0461(17) Uani 1 1 d .
C36 C 0.1845(7) 0.4442(4) 0.7649(4) 0.068(2) Uani 1 1 d .
H36A H 0.1521 0.4045 0.7456 0.082 Uiso 1 1 calc R
C37 C 0.2419(9) 0.4403(5) 0.8318(4) 0.090(3) Uani 1 1 d .
H37A H 0.2448 0.3993 0.8568 0.108 Uiso 1 1 calc R
C38 C 0.2938(9) 0.4979(4) 0.8601(5) 0.068(3) Uani 1 1 d .
C39 C 0.2842(12) 0.5585(5) 0.8237(5) 0.118(5) Uani 1 1 d .
H39A H 0.3167 0.5981 0.8433 0.142 Uiso 1 1 calc R
C40 C 0.2261(8) 0.5611(4) 0.7574(5) 0.077(3) Uani 1 1 d .
H40A H 0.2221 0.6024 0.7330 0.092 Uiso 1 1 calc R
C41 C 0.3574(11) 0.4401(6) 0.9659(5) 0.114(4) Uani 1 1 d .
H41A H 0.4000 0.4491 1.0097 0.171 Uiso 1 1 calc R
H41B H 0.3924 0.4051 0.9410 0.171 Uiso 1 1 calc R
H41C H 0.2854 0.4251 0.9745 0.171 Uiso 1 1 calc R
Cl2 Cl 0.5540(9) 0.4753(5) 0.8386(5) 0.338(5) Uani 1 1 d D
Cl3 Cl 0.7299(6) 0.5632(4) 0.8149(5) 0.277(4) Uani 1 1 d D
C42 C 0.6982(10) 0.4805(8) 0.8455(14) 0.236(12) Uani 1 1 d D
H42A H 0.7280 0.4454 0.8171 0.283 Uiso 1 1 calc R
H42B H 0.7286 0.4745 0.8938 0.283 Uiso 1 1 calc R
O6 O -0.0180(11) 0.4860(5) 0.0713(7) 0.159(4) 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 180.000(1) 3_566 .
C33 Pt1 P2 86.44(17) 3_566 .
C33 Pt1 P2 93.56(17) . .
C33 Pt1 P2 93.56(17) 3_566 3_566
C33 Pt1 P2 86.44(17) . 3_566
P2 Pt1 P2 180.0 . 3_566
C33 Pt1 Ag1 115.32(19) 3_566 3_566
C33 Pt1 Ag1 64.68(19) . 3_566
P2 Pt1 Ag1 91.59(4) . 3_566
P2 Pt1 Ag1 88.41(4) 3_566 3_566
C33 Pt1 Ag1 64.68(19) 3_566 .
C33 Pt1 Ag1 115.32(19) . .
P2 Pt1 Ag1 88.41(4) . .
P2 Pt1 Ag1 91.59(4) 3_566 .
Ag1 Pt1 Ag1 180.0 3_566 .
P3 Ag1 P1 171.92(6) . .
P3 Ag1 Pt1 91.40(5) . .
P1 Ag1 Pt1 94.65(5) . .
O5 Cl1 O4 110.6(6) . .
O5 Cl1 O2 116.8(9) . .
O4 Cl1 O2 113.5(8) . .
O5 Cl1 O3 103.1(8) . .
O4 Cl1 O3 108.1(8) . .
O2 Cl1 O3 103.6(7) . .
C9 P1 C3 105.6(3) . .
C9 P1 C1 106.9(3) . .
C3 P1 C1 102.9(3) . .
C9 P1 Ag1 115.8(2) . .
C3 P1 Ag1 115.5(2) . .
C1 P1 Ag1 109.1(2) . .
C15 P2 C2 108.3(3) . .
C15 P2 C1 102.6(3) . .
C2 P2 C1 101.9(3) . .
C15 P2 Pt1 119.5(2) . .
C2 P2 Pt1 108.6(2) . .
C1 P2 Pt1 114.4(2) . .
C21 P3 C27 104.4(3) . .
C21 P3 C2 104.6(3) . 3_566
C27 P3 C2 105.1(3) . 3_566
C21 P3 Ag1 119.4(2) . .
C27 P3 Ag1 111.5(2) . .
C2 P3 Ag1 110.7(2) 3_566 .
C38 O1 C41 118.2(7) . .
P1 C1 P2 113.4(3) . .
P2 C2 P3 115.3(3) . 3_566
C4 C3 C8 117.4(7) . .
C4 C3 P1 119.4(6) . .
C8 C3 P1 123.2(6) . .
C3 C4 C5 119.8(9) . .
C6 C5 C4 121.6(10) . .
C7 C6 C5 117.4(9) . .
C6 C7 C8 123.3(10) . .
C3 C8 C7 120.2(9) . .
C10 C9 C14 119.3(7) . .
C10 C9 P1 119.0(6) . .
C14 C9 P1 121.7(5) . .
C9 C10 C11 121.0(9) . .
C10 C11 C12 117.0(9) . .
C13 C12 C11 121.5(9) . .
C12 C13 C14 121.6(10) . .
C13 C14 C9 119.5(8) . .
C16 C15 C20 117.3(7) . .
C16 C15 P2 120.9(5) . .
C20 C15 P2 121.6(5) . .
C17 C16 C15 121.0(9) . .
C18 C17 C16 121.9(10) . .
C17 C18 C19 117.5(10) . .
C18 C19 C20 122.1(10) . .
C19 C20 C15 120.0(9) . .
C26 C21 C22 118.0(7) . .
C26 C21 P3 117.7(6) . .
C22 C21 P3 124.3(5) . .
C23 C22 C21 120.1(7) . .
C24 C23 C22 120.1(8) . .
C23 C24 C25 121.5(8) . .
C26 C25 C24 115.3(9) . .
C21 C26 C25 124.2(9) . .
C32 C27 C28 120.2(8) . .
C32 C27 P3 118.1(6) . .
C28 C27 P3 121.7(6) . .
C29 C28 C27 120.7(8) . .
C28 C29 C30 120.9(9) . .
C29 C30 C31 119.9(9) . .
C32 C31 C30 118.6(9) . .
C27 C32 C31 119.8(9) . .
C34 C33 Pt1 178.3(6) . .
C33 C34 C35 175.4(7) . .
C36 C35 C40 115.7(8) . .
C36 C35 C34 121.6(6) . .
C40 C35 C34 122.7(6) . .
C35 C36 C37 123.4(8) . .
C38 C37 C36 119.1(8) . .
O1 C38 C39 116.2(7) . .
O1 C38 C37 124.3(8) . .
C39 C38 C37 119.4(8) . .
C38 C39 C40 120.3(9) . .
C39 C40 C35 122.0(8) . .
Cl2 C42 Cl3 106.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C33 2.038(7) 3_566
Pt1 C33 2.038(7) .
Pt1 P2 2.3196(17) .
Pt1 P2 2.3196(17) 3_566
Pt1 Ag1 2.9318(10) 3_566
Pt1 Ag1 2.9318(10) .
Ag1 P3 2.3932(18) .
Ag1 P1 2.3987(19) .
Cl1 O5 1.374(7) .
Cl1 O4 1.388(7) .
Cl1 O2 1.405(9) .
Cl1 O3 1.453(9) .
P1 C9 1.816(7) .
P1 C3 1.830(7) .
P1 C1 1.832(6) .
P2 C15 1.818(6) .
P2 C2 1.821(6) .
P2 C1 1.849(6) .
P3 C21 1.807(6) .
P3 C27 1.839(7) .
P3 C2 1.845(6) 3_566
O1 C38 1.358(11) .
O1 C41 1.414(11) .
C2 P3 1.845(6) 3_566
C3 C4 1.367(11) .
C3 C8 1.369(10) .
C4 C5 1.390(13) .
C5 C6 1.366(15) .
C6 C7 1.298(14) .
C7 C8 1.383(11) .
C9 C10 1.365(10) .
C9 C14 1.426(10) .
C10 C11 1.404(13) .
C11 C12 1.422(16) .
C12 C13 1.335(15) .
C13 C14 1.351(11) .
C15 C16 1.371(7) .
C15 C20 1.379(7) .
C16 C17 1.363(8) .
C17 C18 1.347(9) .
C18 C19 1.355(9) .
C19 C20 1.371(8) .
C21 C26 1.382(8) .
C21 C22 1.388(7) .
C22 C23 1.386(7) .
C23 C24 1.377(8) .
C24 C25 1.409(9) .
C25 C26 1.390(8) .
C27 C32 1.368(10) .
C27 C28 1.371(11) .
C28 C29 1.348(12) .
C29 C30 1.353(14) .
C30 C31 1.407(15) .
C31 C32 1.390(12) .
C33 C34 1.188(10) .
C34 C35 1.413(10) .
C35 C36 1.372(10) .
C35 C40 1.396(10) .
C36 C37 1.401(11) .
C37 C38 1.375(12) .
C38 C39 1.373(12) .
C39 C40 1.393(11) .
Cl2 C42 1.762(9) .
Cl3 C42 1.771(10) .
