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#$Date: 2016-03-23 21:26:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179449 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334648.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_4334648
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            'C82 H72 Cl6 Cu2 O8 P6 Pt'
_chemical_formula_weight         1906.09
_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                113.848(6)
_cell_angle_beta                 107.247(13)
_cell_angle_gamma                99.429(10)
_cell_formula_units_Z            1
_cell_length_a                   13.166(2)
_cell_length_b                   13.206(2)
_cell_length_c                   14.229(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2043.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19676
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.1668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_refine_diff_density_max         3.399
_refine_diff_density_min         -3.283
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0655
_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)+(0.1374P)²+0.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                8854
_reflns_number_total             9030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000457_si_002_01.cif
_cod_data_source_block           1_2CH2Cl2
_cod_original_cell_volume        2043.8(6)
_cod_database_code               4334648
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 0.5000 0.5000 0.5000 0.02509(11) Uani 1 2 d S
Cu1 Cu 0.51651(6) 0.72763(6) 0.54197(5) 0.03304(16) Uani 1 1 d .
Cl1 Cl 0.20697(16) 0.29212(19) 0.95435(14) 0.0644(5) Uani 1 1 d .
P1 P 0.55846(12) 0.80618(11) 0.72797(10) 0.0301(3) Uani 1 1 d .
P2 P 0.53561(11) 0.55557(11) 0.68518(10) 0.0267(3) Uani 1 1 d .
P3 P 0.41300(11) 0.67678(11) 0.36342(10) 0.0308(3) Uani 1 1 d .
O1 O 0.1548(9) 0.2365(15) 0.9986(12) 0.191(7) Uani 1 1 d .
O2 O 0.1778(14) 0.4007(14) 0.9897(11) 0.193(7) Uani 1 1 d .
O3 O 0.1658(6) 0.2392(7) 0.8353(5) 0.104(3) Uani 1 1 d .
O4 O 0.3222(6) 0.3331(10) 1.0055(5) 0.123(4) Uani 1 1 d .
C1 C 0.6133(5) 0.7106(4) 0.7775(4) 0.0325(10) Uani 1 1 d .
H1A H 0.6910 0.7240 0.7863 0.039 Uiso 1 1 calc R
H1B H 0.6123 0.7319 0.8509 0.039 Uiso 1 1 calc R
C2 C 0.3676(4) 0.5172(4) 0.2716(4) 0.0323(10) Uani 1 1 d .
H2A H 0.2951 0.4822 0.2686 0.039 Uiso 1 1 calc R
H2B H 0.3573 0.5024 0.1963 0.039 Uiso 1 1 calc R
C3 C 0.4445(5) 0.8286(5) 0.7722(5) 0.0390(11) Uani 1 1 d .
C4 C 0.3467(6) 0.8230(7) 0.6945(6) 0.0563(17) Uani 1 1 d .
H4A H 0.3416 0.8086 0.6233 0.068 Uiso 1 1 calc R
C5 C 0.2563(8) 0.8394(10) 0.7245(9) 0.080(3) Uani 1 1 d .
H5A H 0.1910 0.8363 0.6732 0.095 Uiso 1 1 calc R
C6 C 0.2633(9) 0.8597(9) 0.8273(9) 0.081(3) Uani 1 1 d .
H6A H 0.2025 0.8709 0.8459 0.097 Uiso 1 1 calc R
C7 C 0.3571(9) 0.8643(9) 0.9047(7) 0.078(3) Uani 1 1 d .
H7A H 0.3596 0.8773 0.9747 0.094 Uiso 1 1 calc R
C8 C 0.4500(7) 0.8494(7) 0.8783(5) 0.0576(17) Uani 1 1 d .
H8A H 0.5147 0.8532 0.9309 0.069 Uiso 1 1 calc R
C9 C 0.6739(5) 0.9439(4) 0.8151(4) 0.0345(10) Uani 1 1 d .
C10 C 0.6692(6) 1.0309(6) 0.7849(6) 0.0567(17) Uani 1 1 d .
H10A H 0.6066 1.0191 0.7249 0.068 Uiso 1 1 calc R
C11 C 0.7585(8) 1.1370(7) 0.8444(7) 0.069(2) Uani 1 1 d .
H11A H 0.7535 1.1968 0.8264 0.083 Uiso 1 1 calc R
C12 C 0.8522(7) 1.1518(6) 0.9286(7) 0.067(2) Uani 1 1 d .
H12A H 0.9134 1.2198 0.9646 0.080 Uiso 1 1 calc R
C13 C 0.8568(6) 1.0676(6) 0.9605(6) 0.0588(18) Uani 1 1 d .
H13A H 0.9198 1.0802 1.0205 0.071 Uiso 1 1 calc R
C14 C 0.7684(5) 0.9634(5) 0.9044(5) 0.0441(13) Uani 1 1 d .
H14A H 0.7725 0.9064 0.9266 0.053 Uiso 1 1 calc R
C15 C 0.4187(5) 0.5290(5) 0.7239(4) 0.0363(11) Uani 1 1 d .
C16 C 0.4286(6) 0.5032(6) 0.8109(5) 0.0466(13) Uani 1 1 d .
H16A H 0.4951 0.4954 0.8491 0.056 Uiso 1 1 calc R
C17 C 0.3375(8) 0.4891(7) 0.8401(7) 0.066(2) Uani 1 1 d .
H17A H 0.3433 0.4710 0.8978 0.080 Uiso 1 1 calc R
C18 C 0.2393(7) 0.5015(9) 0.7854(8) 0.078(3) Uani 1 1 d .
H18A H 0.1792 0.4919 0.8060 0.094 Uiso 1 1 calc R
C19 C 0.2299(6) 0.5286(8) 0.6990(7) 0.067(2) Uani 1 1 d .
H19A H 0.1637 0.5377 0.6620 0.080 Uiso 1 1 calc R
C20 C 0.3186(5) 0.5417(6) 0.6688(5) 0.0469(14) Uani 1 1 d .
H20A H 0.3121 0.5592 0.6107 0.056 Uiso 1 1 calc R
C21 C 0.2817(5) 0.7093(5) 0.3325(4) 0.0381(11) Uani 1 1 d .
C22 C 0.1829(6) 0.6339(6) 0.2396(6) 0.0490(14) Uani 1 1 d .
H22A H 0.1819 0.5613 0.1895 0.059 Uiso 1 1 calc R
C23 C 0.0861(6) 0.6639(8) 0.2196(7) 0.065(2) Uani 1 1 d .
H23A H 0.0204 0.6121 0.1572 0.078 Uiso 1 1 calc R
C24 C 0.0883(8) 0.7731(10) 0.2943(8) 0.080(3) Uani 1 1 d .
H24A H 0.0237 0.7945 0.2826 0.096 Uiso 1 1 calc R
C25 C 0.1862(9) 0.8486(9) 0.3851(8) 0.082(3) Uani 1 1 d .
H25A H 0.1887 0.9230 0.4330 0.098 Uiso 1 1 calc R
C26 C 0.2810(6) 0.8159(7) 0.4065(6) 0.0575(18) Uani 1 1 d .
H26A H 0.3451 0.8661 0.4714 0.069 Uiso 1 1 calc R
C27 C 0.4842(5) 0.7397(5) 0.2991(4) 0.0378(11) Uani 1 1 d .
C28 C 0.4376(7) 0.7050(6) 0.1846(5) 0.0541(16) Uani 1 1 d .
H28A H 0.3669 0.6486 0.1393 0.065 Uiso 1 1 calc R
C29 C 0.4951(9) 0.7531(7) 0.1378(6) 0.069(2) Uani 1 1 d .
H29A H 0.4634 0.7274 0.0611 0.082 Uiso 1 1 calc R
C30 C 0.5987(10) 0.8388(9) 0.2030(8) 0.085(3) Uani 1 1 d .
H30A H 0.6376 0.8703 0.1710 0.101 Uiso 1 1 calc R
C31 C 0.6441(9) 0.8772(10) 0.3178(9) 0.091(3) Uani 1 1 d .
H31A H 0.7125 0.9371 0.3637 0.109 Uiso 1 1 calc R
C32 C 0.5874(7) 0.8262(7) 0.3645(6) 0.0607(18) Uani 1 1 d .
H32A H 0.6197 0.8510 0.4411 0.073 Uiso 1 1 calc R
C33 C 0.3629(4) 0.3725(5) 0.4568(4) 0.0330(10) Uani 1 1 d .
C34 C 0.2806(5) 0.2942(5) 0.4355(5) 0.0369(11) Uani 1 1 d .
C35 C 0.1815(5) 0.2105(5) 0.4166(6) 0.0447(13) Uani 1 1 d .
C36 C 0.1116(6) 0.1213(6) 0.3082(7) 0.0596(18) Uani 1 1 d .
H36A H 0.1295 0.1153 0.2481 0.072 Uiso 1 1 calc R
C37 C 0.0164(8) 0.0422(7) 0.2900(10) 0.084(3) Uani 1 1 d .
H37A H -0.0290 -0.0176 0.2176 0.101 Uiso 1 1 calc R
C38 C -0.0124(8) 0.0499(9) 0.3756(13) 0.098(4) Uani 1 1 d .
H38A H -0.0785 -0.0028 0.3612 0.117 Uiso 1 1 calc R
C39 C 0.0548(10) 0.1345(11) 0.4828(12) 0.094(3) Uani 1 1 d .
H39A H 0.0351 0.1388 0.5416 0.113 Uiso 1 1 calc R
C40 C 0.1552(8) 0.2163(7) 0.5047(8) 0.067(2) Uani 1 1 d .
H40A H 0.2024 0.2731 0.5778 0.081 Uiso 1 1 calc R
Cl2 Cl 0.0587(4) 0.3535(4) 0.2310(3) 0.1524(19) Uani 1 1 d .
Cl3 Cl 0.0937(3) 0.5617(3) 0.4345(3) 0.1181(11) Uani 1 1 d .
C41 C 0.0650(13) 0.4113(16) 0.3648(15) 0.135(6) Uani 1 1 d .
H41A H 0.1224 0.3917 0.4085 0.162 Uiso 1 1 calc R
H41B H -0.0064 0.3738 0.3623 0.162 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'
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'
Cu Cu 0.3201 1.2651 '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(2) 2_666 .
C33 Pt1 P2 88.53(14) 2_666 2_666
C33 Pt1 P2 91.47(14) . 2_666
C33 Pt1 P2 91.47(14) 2_666 .
C33 Pt1 P2 88.53(14) . .
P2 Pt1 P2 180.000(1) 2_666 .
C33 Pt1 Cu1 127.37(15) 2_666 2_666
C33 Pt1 Cu1 52.63(15) . 2_666
P2 Pt1 Cu1 90.07(3) 2_666 2_666
P2 Pt1 Cu1 89.93(3) . 2_666
C33 Pt1 Cu1 52.63(15) 2_666 .
C33 Pt1 Cu1 127.37(15) . .
P2 Pt1 Cu1 89.93(3) 2_666 .
P2 Pt1 Cu1 90.07(3) . .
Cu1 Pt1 Cu1 180.0 2_666 .
C33 Cu1 P3 108.57(13) 2_666 .
C33 Cu1 P1 95.02(12) 2_666 .
P3 Cu1 P1 155.43(6) . .
C33 Cu1 Pt1 45.41(14) 2_666 .
P3 Cu1 Pt1 94.77(4) . .
P1 Cu1 Pt1 97.09(4) . .
O1 Cl1 O4 115.1(6) . .
O1 Cl1 O3 117.3(7) . .
O4 Cl1 O3 112.8(5) . .
O1 Cl1 O2 101.4(11) . .
O4 Cl1 O2 102.5(9) . .
O3 Cl1 O2 105.2(7) . .
C3 P1 C9 106.4(3) . .
C3 P1 C1 106.6(3) . .
C9 P1 C1 102.1(2) . .
C3 P1 Cu1 117.1(2) . .
C9 P1 Cu1 114.78(18) . .
C1 P1 Cu1 108.67(17) . .
C15 P2 C1 104.6(3) . .
C15 P2 C2 109.1(3) . 2_666
C1 P2 C2 104.0(2) . 2_666
C15 P2 Pt1 119.03(18) . .
C1 P2 Pt1 112.66(17) . .
C2 P2 Pt1 106.48(17) 2_666 .
C27 P3 C21 102.9(3) . .
C27 P3 C2 104.7(2) . .
C21 P3 C2 102.9(3) . .
C27 P3 Cu1 115.1(2) . .
C21 P3 Cu1 118.25(18) . .
C2 P3 Cu1 111.49(17) . .
P2 C1 P1 114.2(3) . .
P2 C2 P3 115.0(3) 2_666 .
C4 C3 C8 119.4(6) . .
C4 C3 P1 117.2(5) . .
C8 C3 P1 123.3(5) . .
C3 C4 C5 119.4(7) . .
C6 C5 C4 120.4(9) . .
C5 C6 C7 121.7(8) . .
C6 C7 C8 119.8(8) . .
C3 C8 C7 119.4(8) . .
C10 C9 C14 118.8(5) . .
C10 C9 P1 117.2(5) . .
C14 C9 P1 123.9(4) . .
C9 C10 C11 120.3(7) . .
C12 C11 C10 119.7(7) . .
C11 C12 C13 120.4(7) . .
C12 C13 C14 120.6(7) . .
C13 C14 C9 120.1(6) . .
C16 C15 C20 119.5(5) . .
C16 C15 P2 121.7(5) . .
C20 C15 P2 118.7(5) . .
C15 C16 C17 119.0(7) . .
C18 C17 C16 121.2(8) . .
C17 C18 C19 119.9(7) . .
C20 C19 C18 119.5(7) . .
C19 C20 C15 120.9(7) . .
C26 C21 C22 118.2(6) . .
C26 C21 P3 117.6(5) . .
C22 C21 P3 124.2(5) . .
C23 C22 C21 121.6(7) . .
C22 C23 C24 119.0(7) . .
C25 C24 C23 119.6(7) . .
C24 C25 C26 120.8(8) . .
C25 C26 C21 120.6(7) . .
C32 C27 C28 118.1(6) . .
C32 C27 P3 119.5(5) . .
C28 C27 P3 122.4(5) . .
C29 C28 C27 120.9(7) . .
C30 C29 C28 121.0(7) . .
C29 C30 C31 118.6(7) . .
C30 C31 C32 120.3(8) . .
C27 C32 C31 121.0(7) . .
C34 C33 Pt1 176.7(4) . .
C34 C33 Cu1 96.9(4) . 2_666
Pt1 C33 Cu1 81.96(19) . 2_666
C33 C34 C35 175.0(6) . .
C40 C35 C36 119.1(7) . .
C40 C35 C34 120.7(6) . .
C36 C35 C34 120.2(6) . .
C37 C36 C35 120.2(8) . .
C38 C37 C36 121.1(10) . .
C37 C38 C39 120.4(8) . .
C38 C39 C40 119.9(9) . .
C35 C40 C39 119.3(9) . .
Cl2 C41 Cl3 115.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C33 1.995(5) 2_666
Pt1 C33 1.995(5) .
Pt1 P2 2.3006(13) 2_666
Pt1 P2 2.3006(12) .
Pt1 Cu1 2.7744(8) 2_666
Pt1 Cu1 2.7744(8) .
Cu1 C33 2.227(5) 2_666
Cu1 P3 2.2428(14) .
Cu1 P1 2.2609(14) .
Cl1 O1 1.368(11) .
Cl1 O4 1.372(7) .
Cl1 O3 1.423(7) .
Cl1 O2 1.473(13) .
P1 C3 1.814(6) .
P1 C9 1.819(6) .
P1 C1 1.825(5) .
P2 C15 1.811(5) .
P2 C1 1.818(5) .
P2 C2 1.828(5) 2_666
P3 C27 1.810(6) .
P3 C21 1.819(5) .
P3 C2 1.844(5) .
C2 P2 1.828(5) 2_666
C3 C4 1.395(9) .
C3 C8 1.397(8) .
C4 C5 1.399(10) .
C5 C6 1.347(14) .
C6 C7 1.363(15) .
C7 C8 1.402(11) .
C9 C10 1.384(8) .
C9 C14 1.386(8) .
C10 C11 1.404(10) .
C11 C12 1.360(12) .
C12 C13 1.365(12) .
C13 C14 1.386(9) .
C15 C16 1.388(8) .
C15 C20 1.395(8) .
C16 C17 1.388(9) .
C17 C18 1.371(14) .
C18 C19 1.391(13) .
C19 C20 1.368(10) .
C21 C26 1.379(8) .
C21 C22 1.387(9) .
C22 C23 1.381(9) .
C23 C24 1.391(13) .
C24 C25 1.369(14) .
C25 C26 1.376(10) .
C27 C32 1.378(9) .
C27 C28 1.397(8) .
C28 C29 1.380(10) .
C29 C30 1.377(13) .
C30 C31 1.391(14) .
C31 C32 1.393(11) .
C33 C34 1.232(8) .
C33 Cu1 2.227(5) 2_666
C34 C35 1.441(8) .
C35 C40 1.372(10) .
C35 C36 1.396(10) .
C36 C37 1.374(11) .
C37 C38 1.349(17) .
C38 C39 1.362(17) .
C39 C40 1.424(13) .
Cl2 C41 1.711(16) .
Cl3 C41 1.736(18) .
