#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005726.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_7005726
loop_
_publ_author_name
'Díez, Alvaro'
'Forniés, Juan'
'Gómez, Julio'
'Lalinde, Elena'
'Martín, Antonio'
'Moreno, M. Teresa'
'Sánchez, Sergio'
_publ_section_title
;
 One-dimensional phosphinite platinum chains based on hydrogen bonding
 interactions and phosphinite tetranuclear platinum(II)-thallium(I)
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3653
_journal_page_last               3660
_journal_paper_doi               10.1039/b704852a
_journal_year                    2007
_chemical_formula_sum            'C86 H80 Cl6 O6 P6 Pt2 Tl2'
_chemical_formula_weight         2406.94
_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                97.277(17)
_cell_angle_beta                 108.073(17)
_cell_angle_gamma                112.454(16)
_cell_formula_units_Z            1
_cell_length_a                   12.126(2)
_cell_length_b                   12.9612(18)
_cell_length_c                   15.926(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      11.4
_cell_volume                     2111.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7759
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    7.461
_exptl_absorpt_correction_T_max  0.2570
_exptl_absorpt_correction_T_min  0.1181
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0279
_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)+(0.0276P)²+6.3688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                6470
_reflns_number_total             7377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704852a.txt
_cod_data_source_block           complex3.2CHCl3
_cod_original_cell_volume        2111.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005726
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt -0.157727(18) -0.154494(16) -0.249992(13) 0.01387(6) Uani 1 1 d . . .
Tl Tl 0.09272(2) -0.03523(2) -0.070974(15) 0.02784(7) Uani 1 1 d . . .
P1 P -0.16395(12) 0.00960(11) -0.17479(9) 0.0143(3) Uani 1 1 d . . .
P2 P -0.08668(13) -0.08371(11) -0.35800(9) 0.0170(3) Uani 1 1 d . . .
P3 P -0.14744(13) -0.32780(11) -0.29224(10) 0.0183(3) Uani 1 1 d . . .
O1 O -0.0638(3) 0.0513(3) -0.0743(2) 0.0185(8) Uani 1 1 d . . .
O2 O -0.0523(4) -0.1652(3) -0.4167(3) 0.0242(8) Uani 1 1 d . . .
O3 O -0.1184(4) -0.3492(3) -0.3787(3) 0.0247(9) Uani 1 1 d . . .
C1 C -0.2333(5) -0.2260(4) -0.1627(4) 0.0197(11) Uani 1 1 d . . .
C2 C -0.2946(5) -0.2756(5) -0.1219(4) 0.0201(11) Uani 1 1 d . . .
C3 C -0.3835(5) -0.3451(5) -0.0822(4) 0.0241(12) Uani 1 1 d . . .
C4 C -0.3962(9) -0.2627(7) -0.0128(6) 0.069(3) Uani 1 1 d . . .
H4A H -0.3122 -0.2173 0.0389 0.103 Uiso 1 1 calc R . .
H4B H -0.4606 -0.3078 0.0098 0.103 Uiso 1 1 calc R . .
H4C H -0.4239 -0.2100 -0.0425 0.103 Uiso 1 1 calc R . .
C5 C -0.5157(6) -0.4183(5) -0.1600(4) 0.0332(14) Uani 1 1 d . . .
H5A H -0.5494 -0.3671 -0.1868 0.050 Uiso 1 1 calc R . .
H5B H -0.5755 -0.4674 -0.1358 0.050 Uiso 1 1 calc R . .
H5C H -0.5075 -0.4675 -0.2073 0.050 Uiso 1 1 calc R . .
C6 C -0.3355(6) -0.4272(7) -0.0404(6) 0.060(3) Uani 1 1 d . . .
H6A H -0.2549 -0.3820 0.0141 0.090 Uiso 1 1 calc R . .
H6B H -0.3196 -0.4720 -0.0858 0.090 Uiso 1 1 calc R . .
H6C H -0.4013 -0.4805 -0.0228 0.090 Uiso 1 1 calc R . .
C7 C -0.3237(5) -0.0214(4) -0.1733(4) 0.0175(11) Uani 1 1 d . . .
C8 C -0.3313(5) 0.0557(5) -0.1082(4) 0.0234(12) Uani 1 1 d . . .
H8 H -0.2551 0.1233 -0.0681 0.028 Uiso 1 1 calc R . .
C9 C -0.4480(6) 0.0348(5) -0.1014(4) 0.0307(14) Uani 1 1 d . . .
H9 H -0.4517 0.0863 -0.0555 0.037 Uiso 1 1 calc R . .
C10 C -0.5600(6) -0.0616(5) -0.1616(4) 0.0308(14) Uani 1 1 d . . .
H10 H -0.6406 -0.0760 -0.1571 0.037 Uiso 1 1 calc R . .
C11 C -0.5544(5) -0.1365(5) -0.2279(4) 0.0288(13) Uani 1 1 d . . .
H11 H -0.6317 -0.2011 -0.2706 0.035 Uiso 1 1 calc R . .
C12 C -0.4361(5) -0.1179(4) -0.2323(4) 0.0208(11) Uani 1 1 d . . .
H12 H -0.4323 -0.1718 -0.2763 0.025 Uiso 1 1 calc R . .
C13 C -0.1296(5) 0.1417(4) -0.2124(4) 0.0180(11) Uani 1 1 d . . .
C14 C -0.2136(5) 0.1473(5) -0.2921(4) 0.0212(12) Uani 1 1 d . . .
H14 H -0.2935 0.0810 -0.3284 0.025 Uiso 1 1 calc R . .
C15 C -0.1817(6) 0.2483(5) -0.3188(4) 0.0285(13) Uani 1 1 d . . .
H15 H -0.2394 0.2514 -0.3735 0.034 Uiso 1 1 calc R . .
C16 C -0.0660(6) 0.3448(5) -0.2659(4) 0.0321(14) Uani 1 1 d . . .
H16 H -0.0434 0.4138 -0.2851 0.039 Uiso 1 1 calc R . .
C17 C 0.0172(6) 0.3421(5) -0.1854(4) 0.0310(14) Uani 1 1 d . . .
H17 H 0.0956 0.4095 -0.1484 0.037 Uiso 1 1 calc R . .
C18 C -0.0142(5) 0.2399(5) -0.1585(4) 0.0254(13) Uani 1 1 d . . .
H18 H 0.0432 0.2374 -0.1033 0.031 Uiso 1 1 calc R . .
C19 C 0.0649(5) 0.0501(4) -0.3086(4) 0.0189(11) Uani 1 1 d . . .
C20 C 0.1750(5) 0.0390(5) -0.2613(4) 0.0246(12) Uani 1 1 d . . .
H20 H 0.1675 -0.0353 -0.2556 0.030 Uiso 1 1 calc R . .
C21 C 0.2956(6) 0.1342(5) -0.2224(4) 0.0290(13) Uani 1 1 d . . .
H21 H 0.3704 0.1254 -0.1904 0.035 Uiso 1 1 calc R . .
C22 C 0.3067(6) 0.2418(5) -0.2301(4) 0.0309(14) Uani 1 1 d . . .
H22 H 0.3893 0.3076 -0.2035 0.037 Uiso 1 1 calc R . .
C23 C 0.1978(6) 0.2543(5) -0.2765(4) 0.0336(14) Uani 1 1 d . . .
H23 H 0.2059 0.3289 -0.2816 0.040 Uiso 1 1 calc R . .
C24 C 0.0770(6) 0.1593(5) -0.3158(4) 0.0275(13) Uani 1 1 d . . .
H24 H 0.0025 0.1686 -0.3477 0.033 Uiso 1 1 calc R . .
C25 C -0.2046(5) -0.0556(4) -0.4418(4) 0.0205(11) Uani 1 1 d . . .
C26 C -0.1718(6) 0.0069(5) -0.5027(4) 0.0247(12) Uani 1 1 d . . .
H26 H -0.0857 0.0373 -0.5001 0.030 Uiso 1 1 calc R . .
C27 C -0.2653(6) 0.0244(5) -0.5669(4) 0.0296(13) Uani 1 1 d . . .
H27 H -0.2423 0.0700 -0.6065 0.036 Uiso 1 1 calc R . .
C28 C -0.3917(6) -0.0243(5) -0.5737(4) 0.0295(13) Uani 1 1 d . . .
H28 H -0.4553 -0.0124 -0.6184 0.035 Uiso 1 1 calc R . .
C29 C -0.4267(6) -0.0895(5) -0.5166(4) 0.0285(13) Uani 1 1 d . . .
H29 H -0.5143 -0.1238 -0.5224 0.034 Uiso 1 1 calc R . .
C30 C -0.3333(5) -0.1052(4) -0.4502(4) 0.0217(12) Uani 1 1 d . . .
H30 H -0.3571 -0.1500 -0.4103 0.026 Uiso 1 1 calc R . .
C31 C -0.0204(5) -0.3354(4) -0.1994(4) 0.0199(11) Uani 1 1 d . . .
C32 C 0.0902(5) -0.3290(5) -0.2142(4) 0.0263(13) Uani 1 1 d . . .
H32 H 0.0955 -0.3230 -0.2718 0.032 Uiso 1 1 calc R . .
C33 C 0.1913(6) -0.3316(5) -0.1453(5) 0.0327(15) Uani 1 1 d . . .
H33 H 0.2663 -0.3259 -0.1555 0.039 Uiso 1 1 calc R . .
C34 C 0.1841(6) -0.3423(5) -0.0621(4) 0.0342(15) Uani 1 1 d . . .
H34 H 0.2532 -0.3455 -0.0156 0.041 Uiso 1 1 calc R . .
C35 C 0.0751(6) -0.3485(5) -0.0461(4) 0.0318(14) Uani 1 1 d . . .
H35 H 0.0699 -0.3554 0.0114 0.038 Uiso 1 1 calc R . .
C36 C -0.0244(6) -0.3447(5) -0.1143(4) 0.0285(13) Uani 1 1 d . . .
H36 H -0.0981 -0.3484 -0.1030 0.034 Uiso 1 1 calc R . .
C37 C -0.2965(5) -0.4527(4) -0.3118(4) 0.0188(11) Uani 1 1 d . . .
C38 C -0.4110(5) -0.4580(5) -0.3705(4) 0.0246(12) Uani 1 1 d . . .
H38 H -0.4093 -0.3931 -0.3930 0.030 Uiso 1 1 calc R . .
C39 C -0.5284(6) -0.5562(5) -0.3975(4) 0.0278(13) Uani 1 1 d . . .
H39 H -0.6060 -0.5589 -0.4387 0.033 Uiso 1 1 calc R . .
C40 C -0.5310(6) -0.6499(5) -0.3638(4) 0.0285(13) Uani 1 1 d . . .
H40 H -0.6109 -0.7172 -0.3815 0.034 Uiso 1 1 calc R . .
C41 C -0.4176(6) -0.6459(5) -0.3044(4) 0.0292(13) Uani 1 1 d . . .
H41 H -0.4201 -0.7108 -0.2817 0.035 Uiso 1 1 calc R . .
C42 C -0.3007(6) -0.5484(5) -0.2779(4) 0.0249(12) Uani 1 1 d . . .
H42 H -0.2233 -0.5461 -0.2368 0.030 Uiso 1 1 calc R . .
C43 C -0.2008(5) 0.4244(5) 0.4698(4) 0.0229(12) Uani 1 1 d . . .
H43 H -0.1506 0.4945 0.5243 0.027 Uiso 1 1 calc R . .
Cl1 Cl -0.21989(16) 0.47030(14) 0.36894(11) 0.0386(4) Uani 1 1 d . . .
Cl2 Cl -0.11387(15) 0.34208(13) 0.47523(12) 0.0373(4) Uani 1 1 d . . .
Cl3 Cl -0.35278(14) 0.34257(13) 0.47233(11) 0.0332(3) 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'
Tl Tl -2.8358 9.6688 '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'
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
_geom_angle_publ_flag
C1 Pt P2 175.58(16) . . ?
C1 Pt P3 85.60(15) . . ?
P2 Pt P3 92.86(5) . . ?
C1 Pt P1 82.49(15) . . ?
P2 Pt P1 99.46(5) . . ?
P3 Pt P1 166.61(5) . . ?
C1 Pt Tl 81.54(15) . . ?
P2 Pt Tl 102.79(4) . . ?
P3 Pt Tl 98.07(4) . . ?
P1 Pt Tl 74.18(4) . . ?
O1 Tl O1 77.69(12) 2 . ?
O1 Tl Pt 116.39(8) 2 . ?
O1 Tl Pt 67.44(8) . . ?
O1 P1 C13 104.2(2) . . ?
O1 P1 C7 108.8(2) . . ?
C13 P1 C7 99.9(2) . . ?
O1 P1 Pt 107.24(14) . . ?
C13 P1 Pt 123.09(17) . . ?
C7 P1 Pt 112.71(17) . . ?
O2 P2 C25 105.1(2) . . ?
O2 P2 C19 101.9(2) . . ?
C25 P2 C19 107.4(2) . . ?
O2 P2 Pt 115.39(15) . . ?
C25 P2 Pt 112.69(18) . . ?
C19 P2 Pt 113.44(17) . . ?
O3 P3 C37 105.9(2) . . ?
O3 P3 C31 105.7(2) . . ?
C37 P3 C31 106.3(2) . . ?
O3 P3 Pt 116.93(15) . . ?
C37 P3 Pt 111.71(17) . . ?
C31 P3 Pt 109.65(17) . . ?
P1 O1 Tl 131.2(2) . 2 ?
P1 O1 Tl 107.36(18) . . ?
Tl O1 Tl 102.31(12) 2 . ?
C2 C1 Pt 170.6(5) . . ?
C1 C2 C3 173.1(6) . . ?
C2 C3 C5 107.9(5) . . ?
C2 C3 C4 108.9(5) . . ?
C5 C3 C4 108.8(6) . . ?
C2 C3 C6 110.3(5) . . ?
C5 C3 C6 108.1(5) . . ?
C4 C3 C6 112.8(6) . . ?
C12 C7 C8 118.8(5) . . ?
C12 C7 P1 123.2(4) . . ?
C8 C7 P1 118.0(4) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 119.9(5) . . ?
C11 C10 C9 120.0(5) . . ?
C10 C11 C12 120.1(5) . . ?
C7 C12 C11 120.5(5) . . ?
C14 C13 C18 119.4(5) . . ?
C14 C13 P1 122.7(4) . . ?
C18 C13 P1 118.0(4) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 120.5(6) . . ?
C16 C17 C18 119.7(5) . . ?
C13 C18 C17 119.9(5) . . ?
C20 C19 C24 118.9(5) . . ?
C20 C19 P2 115.9(4) . . ?
C24 C19 P2 125.1(4) . . ?
C21 C20 C19 121.0(5) . . ?
C22 C21 C20 119.6(6) . . ?
C21 C22 C23 120.0(6) . . ?
C22 C23 C24 120.6(6) . . ?
C23 C24 C19 119.8(6) . . ?
C30 C25 C26 119.2(5) . . ?
C30 C25 P2 119.2(4) . . ?
C26 C25 P2 121.5(4) . . ?
C27 C26 C25 119.7(5) . . ?
C28 C27 C26 120.2(5) . . ?
C29 C28 C27 120.8(6) . . ?
C28 C29 C30 119.6(6) . . ?
C29 C30 C25 120.3(5) . . ?
C36 C31 C32 118.0(5) . . ?
C36 C31 P3 124.3(4) . . ?
C32 C31 P3 117.7(4) . . ?
C33 C32 C31 120.3(6) . . ?
C34 C33 C32 120.5(6) . . ?
C33 C34 C35 119.9(6) . . ?
C36 C35 C34 119.4(6) . . ?
C35 C36 C31 121.9(6) . . ?
C38 C37 C42 118.7(5) . . ?
C38 C37 P3 117.5(4) . . ?
C42 C37 P3 123.6(4) . . ?
C37 C38 C39 121.5(5) . . ?
C40 C39 C38 119.2(6) . . ?
C39 C40 C41 120.2(5) . . ?
C42 C41 C40 120.5(5) . . ?
C41 C42 C37 119.9(5) . . ?
Cl2 C43 Cl3 110.5(3) . . ?
Cl2 C43 Cl1 109.7(3) . . ?
Cl3 C43 Cl1 110.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C1 2.024(5) . ?
Pt P2 2.2931(14) . ?
Pt P3 2.3232(14) . ?
Pt P1 2.3446(13) . ?
Pt Tl 3.1090(11) . ?
Tl O1 2.468(4) 2 ?
Tl O1 2.538(3) . ?
P1 O1 1.550(4) . ?
P1 C13 1.826(5) . ?
P1 C7 1.831(5) . ?
P2 O2 1.578(4) . ?
P2 C25 1.815(5) . ?
P2 C19 1.824(5) . ?
P3 O3 1.542(4) . ?
P3 C37 1.809(5) . ?
P3 C31 1.819(5) . ?
O1 Tl 2.468(4) 2 ?
C1 C2 1.196(7) . ?
C2 C3 1.482(7) . ?
C3 C5 1.521(8) . ?
C3 C4 1.521(9) . ?
C3 C6 1.525(9) . ?
C7 C12 1.382(7) . ?
C7 C8 1.396(7) . ?
C8 C9 1.378(8) . ?
C9 C10 1.384(8) . ?
C10 C11 1.378(9) . ?
C11 C12 1.387(8) . ?
C13 C14 1.389(7) . ?
C13 C18 1.390(7) . ?
C14 C15 1.379(8) . ?
C15 C16 1.379(8) . ?
C16 C17 1.378(9) . ?
C17 C18 1.393(8) . ?
C19 C20 1.387(8) . ?
C19 C24 1.389(7) . ?
C20 C21 1.383(8) . ?
C21 C22 1.374(8) . ?
C22 C23 1.379(9) . ?
C23 C24 1.383(8) . ?
C25 C30 1.395(8) . ?
C25 C26 1.396(7) . ?
C26 C27 1.385(8) . ?
C27 C28 1.379(9) . ?
C28 C29 1.372(8) . ?
C29 C30 1.389(8) . ?
C31 C36 1.389(8) . ?
C31 C32 1.407(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.375(9) . ?
C34 C35 1.397(9) . ?
C35 C36 1.372(8) . ?
C37 C38 1.383(8) . ?
C37 C42 1.404(7) . ?
C38 C39 1.388(8) . ?
C39 C40 1.383(8) . ?
C40 C41 1.384(9) . ?
C41 C42 1.382(8) . ?
C43 Cl2 1.756(6) . ?
C43 Cl3 1.756(5) . ?
C43 Cl1 1.762(6) . ?
