#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:16:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178556 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/64/4066467.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_4066467
loop_
_publ_author_name
'Leung, Sammual Yu-Lut'
'Lam, Wai Han'
'Zhu, Nianyong'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Synthesis, Structural Characterization, and Photophysical Study of
 Luminescent Face-to-Face Dinuclear Platinum(II) Alkynyl Phosphine
 Complexes and Their Tetranuclear Mixed-Metal
 Platinum(II)−Silver(I) and −Copper(I) Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5558
_journal_paper_doi               10.1021/om100473q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C54 H72 O12 P4 Pt2'
_chemical_formula_sum            'C54 H72 O12 P4 Pt2'
_chemical_formula_weight         1427.18
_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                92.82(2)
_cell_angle_beta                 100.90(2)
_cell_angle_gamma                99.52(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4118(10)
_cell_length_b                   11.037(2)
_cell_length_c                   15.715(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1408.1(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8198
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.135
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0317
_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)+(0.0537P)²+1.3213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4898
_reflns_number_total             5234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100473q_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1408.0(4)
_cod_database_code               4066467
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
C1 C 0.3617(6) -0.0432(4) 0.1104(3) 0.0301(9) Uani 1 1 d .
C2 C 0.3829(6) -0.0891(4) 0.1800(3) 0.0377(10) Uani 1 1 d .
C3 C 0.4362(7) -0.1260(4) 0.2659(3) 0.0392(10) Uani 1 1 d .
C4 C 0.3317(8) -0.1878(5) 0.3141(4) 0.0524(14) Uani 1 1 d .
H4 H 0.2198 -0.2101 0.2908 0.063 Uiso 1 1 calc R
C5 C 0.3952(9) -0.2165(5) 0.3980(4) 0.0580(15) Uani 1 1 d .
C6 C 0.5602(9) -0.1817(6) 0.4340(3) 0.0561(15) Uani 1 1 d .
C7 C 0.6643(8) -0.1198(6) 0.3865(4) 0.0574(15) Uani 1 1 d .
C8 C 0.6036(7) -0.0950(6) 0.3018(3) 0.0498(13) Uani 1 1 d .
H8 H 0.6755 -0.0574 0.2688 0.060 Uiso 1 1 calc R
C9 C 0.1415(15) -0.2665(11) 0.4418(7) 0.126(4) Uani 1 1 d .
H9A H 0.1361 -0.1802 0.4437 0.189 Uiso 1 1 calc R
H9B H 0.0987 -0.3020 0.4892 0.189 Uiso 1 1 calc R
H9C H 0.0773 -0.3069 0.3878 0.189 Uiso 1 1 calc R
C10 C 0.5925(12) -0.1417(8) 0.5851(4) 0.088(3) Uani 1 1 d .
H10A H 0.6134 -0.0561 0.5745 0.132 Uiso 1 1 calc R
H10B H 0.6631 -0.1547 0.6381 0.132 Uiso 1 1 calc R
H10C H 0.4797 -0.1653 0.5899 0.132 Uiso 1 1 calc R
C11 C 0.9290(11) -0.0090(14) 0.3814(6) 0.144(6) Uani 1 1 d .
H11A H 0.9420 -0.0553 0.3306 0.216 Uiso 1 1 calc R
H11B H 1.0348 0.0189 0.4185 0.216 Uiso 1 1 calc R
H11C H 0.8798 0.0608 0.3643 0.216 Uiso 1 1 calc R
C12 C 0.2847(6) 0.1697(4) -0.0854(3) 0.0328(10) Uani 1 1 d .
C13 C 0.2441(6) 0.2467(4) -0.1344(3) 0.0378(10) Uani 1 1 d .
C14 C 0.1842(6) 0.3410(4) -0.1844(3) 0.0378(10) Uani 1 1 d .
C15 C 0.2597(6) 0.3935(4) -0.2494(3) 0.0391(11) Uani 1 1 d .
H15 H 0.3494 0.3644 -0.2640 0.047 Uiso 1 1 calc R
C16 C 0.2003(6) 0.4892(4) -0.2917(3) 0.0401(11) Uani 1 1 d .
C17 C 0.0643(6) 0.5331(4) -0.2712(3) 0.0396(11) Uani 1 1 d .
C18 C -0.0145(7) 0.4775(5) -0.2087(4) 0.0434(11) Uani 1 1 d .
C19 C 0.0460(7) 0.3830(5) -0.1657(3) 0.0426(11) Uani 1 1 d .
H19 H -0.0063 0.3469 -0.1237 0.051 Uiso 1 1 calc R
C20 C 0.3886(9) 0.4970(6) -0.3886(4) 0.0652(17) Uani 1 1 d .
H20A H 0.4799 0.4950 -0.3419 0.098 Uiso 1 1 calc R
H20B H 0.4251 0.5473 -0.4317 0.098 Uiso 1 1 calc R
H20C H 0.3442 0.4147 -0.4144 0.098 Uiso 1 1 calc R
C21 C -0.1172(10) 0.6041(8) -0.3828(5) 0.086(3) Uani 1 1 d .
H21A H -0.0803 0.5634 -0.4290 0.129 Uiso 1 1 calc R
H21B H -0.1522 0.6785 -0.4019 0.129 Uiso 1 1 calc R
H21C H -0.2076 0.5506 -0.3674 0.129 Uiso 1 1 calc R
C22 C -0.2421(9) 0.4598(6) -0.1372(5) 0.070(2) Uani 1 1 d .
H22A H -0.2723 0.3737 -0.1567 0.106 Uiso 1 1 calc R
H22B H -0.3397 0.4940 -0.1367 0.106 Uiso 1 1 calc R
H22C H -0.1758 0.4694 -0.0796 0.106 Uiso 1 1 calc R
C23 C 0.7040(6) 0.1712(4) 0.1481(3) 0.0350(10) Uani 1 1 d .
H23A H 0.6801 0.1129 0.1902 0.042 Uiso 1 1 calc R
H23B H 0.7717 0.2448 0.1806 0.042 Uiso 1 1 calc R
C24 C 0.4317(7) 0.2581(5) 0.1912(3) 0.0461(12) Uani 1 1 d .
H24A H 0.5122 0.3210 0.2272 0.069 Uiso 1 1 calc R
H24B H 0.4099 0.1879 0.2236 0.069 Uiso 1 1 calc R
H24C H 0.3319 0.2895 0.1729 0.069 Uiso 1 1 calc R
C25 C 0.5648(7) 0.3549(5) 0.0485(4) 0.0480(13) Uani 1 1 d .
H25A H 0.4704 0.3942 0.0353 0.072 Uiso 1 1 calc R
H25B H 0.6027 0.3378 -0.0040 0.072 Uiso 1 1 calc R
H25C H 0.6507 0.4085 0.0888 0.072 Uiso 1 1 calc R
C26 C 0.9958(6) 0.0717(6) 0.1618(4) 0.0501(14) Uani 1 1 d .
H26A H 1.0783 0.0466 0.1336 0.075 Uiso 1 1 calc R
H26B H 0.9545 0.0066 0.1945 0.075 Uiso 1 1 calc R
H26C H 1.0431 0.1442 0.2003 0.075 Uiso 1 1 calc R
C27 C 0.9283(7) 0.2300(5) 0.0289(4) 0.0511(14) Uani 1 1 d .
H27A H 0.9795 0.2971 0.0717 0.077 Uiso 1 1 calc R
H27B H 0.8480 0.2573 -0.0143 0.077 Uiso 1 1 calc R
H27C H 1.0103 0.2022 0.0017 0.077 Uiso 1 1 calc R
O1 O 0.3023(9) -0.2813(6) 0.4487(4) 0.099(2) Uani 1 1 d .
O2 O 0.6235(7) -0.2128(5) 0.5162(3) 0.0768(15) Uani 1 1 d .
O3 O 0.8252(7) -0.0858(7) 0.4274(3) 0.101(2) Uani 1 1 d .
O4 O 0.2652(5) 0.5471(4) -0.3557(3) 0.0525(10) Uani 1 1 d .
O5 O 0.0138(5) 0.6333(3) -0.3094(3) 0.0566(10) Uani 1 1 d .
O6 O -0.1508(5) 0.5224(4) -0.1948(3) 0.0596(11) Uani 1 1 d .
P1 P 0.50939(14) 0.21269(10) 0.09619(8) 0.0298(2) Uani 1 1 d .
P2 P 0.82887(14) 0.10496(11) 0.08068(8) 0.0306(2) Uani 1 1 d .
Pt1 Pt 0.332588(17) 0.056413(13) 0.008015(9) 0.02665(8) 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'
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
C2 C1 Pt1 171.1(4) . .
C1 C2 C3 169.1(5) . .
C4 C3 C8 119.1(5) . .
C4 C3 C2 124.1(5) . .
C8 C3 C2 116.8(5) . .
C3 C4 C5 119.7(6) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
O1 C5 C6 115.7(6) . .
O1 C5 C4 123.6(6) . .
C6 C5 C4 120.7(5) . .
C7 C6 C5 119.8(5) . .
C7 C6 O2 119.5(6) . .
C5 C6 O2 120.7(6) . .
O3 C7 C6 116.3(5) . .
O3 C7 C8 123.7(6) . .
C6 C7 C8 120.0(6) . .
C7 C8 C3 120.7(5) . .
C7 C8 H8 119.7 . .
C3 C8 H8 119.7 . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C10 H10A 109.5 . .
O2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O3 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 Pt1 170.7(4) . .
C12 C13 C14 172.9(5) . .
C19 C14 C15 119.1(5) . .
C19 C14 C13 117.8(5) . .
C15 C14 C13 123.1(5) . .
C16 C15 C14 119.8(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
O4 C16 C15 124.5(5) . .
O4 C16 C17 114.7(4) . .
C15 C16 C17 120.9(5) . .
O5 C17 C18 120.6(5) . .
O5 C17 C16 120.2(5) . .
C18 C17 C16 119.2(4) . .
O6 C18 C19 124.4(5) . .
O6 C18 C17 115.7(5) . .
C19 C18 C17 119.9(5) . .
C18 C19 C14 121.1(5) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C22 H22A 109.5 . .
O6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
P1 C23 P2 119.3(3) . .
P1 C23 H23A 107.5 . .
P2 C23 H23A 107.5 . .
P1 C23 H23B 107.5 . .
P2 C23 H23B 107.5 . .
H23A C23 H23B 107.0 . .
P1 C24 H24A 109.5 . .
P1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
P1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
P1 C25 H25A 109.5 . .
P1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
P1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
P2 C26 H26A 109.5 . .
P2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
P2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
P2 C27 H27A 109.5 . .
P2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
P2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C5 O1 C9 118.4(7) . .
C6 O2 C10 115.4(5) . .
C7 O3 C11 115.9(5) . .
C16 O4 C20 118.0(4) . .
C17 O5 C21 114.8(5) . .
C18 O6 C22 116.7(4) . .
C25 P1 C24 104.6(3) . .
C25 P1 C23 105.5(3) . .
C24 P1 C23 100.6(2) . .
C25 P1 Pt1 117.2(2) . .
C24 P1 Pt1 112.81(18) . .
C23 P1 Pt1 114.36(16) . .
C27 P2 C26 102.9(3) . .
C27 P2 C23 107.0(3) . .
C26 P2 C23 101.8(3) . .
C27 P2 Pt1 117.0(2) . 2_655
C26 P2 Pt1 117.7(2) . 2_655
C23 P2 Pt1 108.98(15) . 2_655
C1 Pt1 C12 171.81(18) . .
C1 Pt1 P2 93.14(14) . 2_655
C12 Pt1 P2 89.96(14) . 2_655
C1 Pt1 P1 85.98(14) . .
C12 Pt1 P1 91.40(14) . .
P2 Pt1 P1 176.23(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.222(7) .
C1 Pt1 1.994(5) .
C2 C3 1.442(6) .
C3 C4 1.384(7) .
C3 C8 1.393(7) .
C4 C5 1.398(8) .
C4 H4 0.9300 .
C5 O1 1.364(7) .
C5 C6 1.378(9) .
C6 C7 1.375(9) .
C6 O2 1.384(6) .
C7 O3 1.365(8) .
C7 C8 1.390(7) .
C8 H8 0.9300 .
C9 O1 1.374(14) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O2 1.395(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O3 1.435(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.222(7) .
C12 Pt1 2.001(5) .
C13 C14 1.435(6) .
C14 C19 1.395(8) .
C14 C15 1.401(7) .
C15 C16 1.387(7) .
C15 H15 0.9300 .
C16 O4 1.368(6) .
C16 C17 1.398(8) .
C17 O5 1.374(6) .
C17 C18 1.398(7) .
C18 O6 1.371(7) .
C18 C19 1.385(7) .
C19 H19 0.9300 .
C20 O4 1.419(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O5 1.419(8) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O6 1.427(8) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 P1 1.826(5) .
C23 P2 1.833(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 P1 1.820(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 P1 1.802(5) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 P2 1.808(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 P2 1.804(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
P1 Pt1 2.2898(13) .
P2 Pt1 2.2800(13) 2_655
Pt1 P2 2.2800(13) 2_655
