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#$Date: 2016-03-22 12:34:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178954 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/83/4118352.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_4118352
loop_
_publ_author_name
'Tzu-Pin Lin'
'François P. Gabbaï'
_publ_section_title
;
 Two-Electron Redox Chemistry at the Dinuclear Core of a TePt Platform:
 Chlorine Photoreductive Elimination and Isolation of a TeVPtI Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12230
_journal_page_last               12238
_journal_paper_doi               10.1021/ja3046074
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C37 H30 Cl2 I4 P2 Pt Te'
_chemical_formula_weight         1437.74
_chemical_name_common            TeP2PtI
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.821(4)
_cell_length_b                   15.309(4)
_cell_length_c                   16.315(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4201.3(18)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_description       needle
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.066
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+96.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                3190
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3046074_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4118352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Pt1 Pt 0.00190(3) 0.7500 0.21250(3) 0.02626(15) Uani 1 2 d S . .
Te1 Te -0.13718(5) 0.7500 0.26931(5) 0.0256(2) Uani 1 2 d S . .
I1 I 0.13901(6) 0.7500 0.13711(6) 0.0369(2) Uani 1 2 d S . .
P1 P 0.00332(15) 0.89813(16) 0.23341(17) 0.0314(6) Uani 1 1 d . . .
C13 C 0.1001(6) 0.9403(7) 0.2581(7) 0.037(2) Uani 1 1 d . . .
C1 C -0.1162(6) 0.8587(6) 0.3477(6) 0.029(2) Uani 1 1 d . . .
C14 C 0.1390(6) 0.9077(8) 0.3268(7) 0.044(3) Uani 1 1 d . . .
H14A H 0.1124 0.8682 0.3624 0.053 Uiso 1 1 calc R . .
C12 C -0.0723(6) 0.9218(9) 0.0850(7) 0.044(3) Uani 1 1 d . . .
H12A H -0.0705 0.8599 0.0818 0.053 Uiso 1 1 calc R . .
C2 C -0.0571(6) 0.9175(6) 0.3239(6) 0.032(2) Uani 1 1 d . . .
C15 C 0.2165(7) 0.9327(9) 0.3432(8) 0.055(3) Uani 1 1 d . . .
H15A H 0.2438 0.9095 0.3894 0.066 Uiso 1 1 calc R . .
C6 C -0.1643(6) 0.8739(7) 0.4157(7) 0.042(3) Uani 1 1 d . . .
H6A H -0.2053 0.8339 0.4296 0.051 Uiso 1 1 calc R . .
C7 C -0.0384(6) 0.9641(7) 0.1515(7) 0.042(3) Uani 1 1 d . . .
C17 C 0.2172(7) 1.0241(9) 0.2250(9) 0.060(4) Uani 1 1 d . . .
H17A H 0.2443 1.0639 0.1902 0.071 Uiso 1 1 calc R . .
C18 C 0.1388(6) 0.9988(8) 0.2069(8) 0.047(3) Uani 1 1 d . . .
H18A H 0.1126 1.0216 0.1600 0.057 Uiso 1 1 calc R . .
C3 C -0.0461(7) 0.9924(7) 0.3722(8) 0.047(3) Uani 1 1 d . . .
H3A H -0.0065 1.0337 0.3575 0.056 Uiso 1 1 calc R . .
C5 C -0.1519(7) 0.9477(8) 0.4625(8) 0.052(3) Uani 1 1 d . . .
H5A H -0.1840 0.9583 0.5093 0.062 Uiso 1 1 calc R . .
C4 C -0.0923(7) 1.0066(8) 0.4410(8) 0.054(3) Uani 1 1 d . . .
H4A H -0.0833 1.0569 0.4739 0.065 Uiso 1 1 calc R . .
C8 C -0.0393(7) 1.0541(8) 0.1554(10) 0.061(4) Uani 1 1 d . . .
H8A H -0.0160 1.0839 0.2005 0.073 Uiso 1 1 calc R . .
C11 C -0.1088(7) 0.9693(11) 0.0228(8) 0.064(4) Uani 1 1 d . . .
H11A H -0.1324 0.9405 -0.0227 0.077 Uiso 1 1 calc R . .
C9 C -0.0757(8) 1.1011(9) 0.0911(10) 0.067(4) Uani 1 1 d . . .
H9A H -0.0759 1.1631 0.0918 0.081 Uiso 1 1 calc R . .
C16 C 0.2539(7) 0.9917(10) 0.2922(9) 0.062(4) Uani 1 1 d . . .
H16A H 0.3065 1.0099 0.3044 0.074 Uiso 1 1 calc R . .
C10 C -0.1100(7) 1.0577(11) 0.0287(10) 0.067(4) Uani 1 1 d . . .
H10A H -0.1362 1.0903 -0.0129 0.081 Uiso 1 1 calc R . .
I2 I -0.4654(2) 0.7500 1.0141(3) 0.0557(16) Uani 0.530(16) 2 d SPD . 1
I4 I -0.1326(4) 0.7679(7) 0.9199(6) 0.109(3) Uani 0.265(8) 1 d PD . 1
I3 I -0.29888(17) 0.7500 0.9651(4) 0.0724(19) Uani 0.530(16) 2 d SPD . 1
I12 I -0.4751(7) 0.7500 0.9781(17) 0.210(7) Uani 0.470(16) 2 d SPD . 2
I14 I -0.1323(5) 0.7500 0.9025(8) 0.112(4) Uani 0.470(16) 2 d SPD . 2
I13 I -0.2966(6) 0.7500 0.9594(7) 0.223(9) Uani 0.470(16) 2 d SPD . 2
Cl2 Cl -0.060(5) 1.2500 0.272(2) 0.65(2) Uani 0.391(15) 2 d SPDU A 1
Cl1 Cl -0.213(5) 1.2500 0.189(3) 0.65(2) Uani 0.391(15) 2 d SPDU A 1
C19 C -0.160(6) 1.2500 0.278(3) 0.65(2) Uani 0.391(15) 2 d SPDU A 1
H19A H -0.1768 1.1980 0.3095 0.778 Uiso 0.196(7) 1 calc PR A 1
H19B H -0.1768 1.3020 0.3095 0.778 Uiso 0.196(7) 1 calc PR A 1
Cl12 Cl -0.4180(15) 1.2500 0.1897(16) 0.269(11) Uani 0.609(15) 2 d SPDU A 2
Cl11 Cl -0.2596(15) 1.2500 0.1118(15) 0.268(11) Uani 0.609(15) 2 d SPDU A 2
C119 C -0.3604(19) 1.2500 0.104(2) 0.269(11) Uani 0.609(15) 2 d SPDU A 2
H19C H -0.3755 1.3019 0.0718 0.322 Uiso 0.304(7) 1 calc PR A 2
H19D H -0.3755 1.1981 0.0718 0.322 Uiso 0.304(7) 1 calc PR A 2
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'
I I -0.4742 1.8119 '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'
Te Te -0.5308 1.6751 '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'
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
P1 Pt1 P1 162.84(14) . 8_575
P1 Pt1 Te1 87.41(7) . .
P1 Pt1 Te1 87.41(7) 8_575 .
P1 Pt1 I1 93.49(7) . .
P1 Pt1 I1 93.49(7) 8_575 .
Te1 Pt1 I1 173.55(4) . .
C1 Te1 C1 102.9(5) . 8_575
C1 Te1 Pt1 93.9(3) . .
C1 Te1 Pt1 93.9(3) 8_575 .
C13 P1 C7 108.4(5) . .
C13 P1 C2 105.4(5) . .
C7 P1 C2 106.9(5) . .
C13 P1 Pt1 113.5(3) . .
C7 P1 Pt1 115.9(4) . .
C2 P1 Pt1 106.1(3) . .
C14 C13 C18 119.8(10) . .
C14 C13 P1 118.5(9) . .
C18 C13 P1 121.5(9) . .
C6 C1 C2 121.9(9) . .
C6 C1 Te1 120.9(7) . .
C2 C1 Te1 117.0(7) . .
C15 C14 C13 120.0(12) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C7 C12 C11 120.6(13) . .
C7 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C1 C2 C3 117.6(10) . .
C1 C2 P1 121.3(7) . .
C3 C2 P1 121.1(8) . .
C16 C15 C14 119.5(12) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C5 C6 C1 119.3(10) . .
C5 C6 H6A 120.3 . .
C1 C6 H6A 120.3 . .
C12 C7 C8 119.9(11) . .
C12 C7 P1 118.4(9) . .
C8 C7 P1 121.7(11) . .
C16 C17 C18 119.9(13) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C13 C18 C17 119.4(12) . .
C13 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C4 C3 C2 120.8(11) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C6 C5 C4 120.0(11) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C3 C4 C5 120.4(11) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C7 C8 C9 118.6(14) . .
C7 C8 H8A 120.7 . .
C9 C8 H8A 120.7 . .
C10 C11 C12 118.4(15) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C10 C9 C8 119.8(13) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C17 C16 C15 121.4(11) . .
C17 C16 H16A 119.3 . .
C15 C16 H16A 119.3 . .
C9 C10 C11 122.6(14) . .
C9 C10 H10A 118.7 . .
C11 C10 H10A 118.7 . .
I4 I4 I3 84.6(2) 8_575 .
I4 I3 I4 10.9(5) . 8_575
I4 I3 I2 174.5(3) . .
I4 I3 I2 174.5(2) 8_575 .
I14 I13 I12 167.3(7) . .
Cl1 C19 Cl2 118(2) . .
Cl1 C19 H19A 107.8 . .
Cl2 C19 H19A 107.8 . .
Cl1 C19 H19B 107.8 . .
Cl2 C19 H19B 107.8 . .
H19A C19 H19B 107.2 . .
Cl12 C119 Cl11 121(2) . .
Cl12 C119 H19C 107.1 . .
Cl11 C119 H19C 107.1 . .
Cl12 C119 H19D 107.1 . .
Cl11 C119 H19D 107.1 . .
H19C C119 H19D 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.293(3) .
Pt1 P1 2.293(3) 8_575
Pt1 Te1 2.5163(11) .
Pt1 I1 2.6138(12) .
Te1 C1 2.129(10) .
Te1 C1 2.129(10) 8_575
P1 C13 1.797(10) .
P1 C7 1.816(11) .
P1 C2 1.816(11) .
C13 C14 1.390(15) .
C13 C18 1.387(16) .
C1 C6 1.391(15) .
C1 C2 1.397(14) .
C14 C15 1.386(15) .
C14 H14A 0.9500 .
C12 C7 1.386(16) .
C12 C11 1.391(16) .
C12 H12A 0.9500 .
C2 C3 1.403(14) .
C15 C16 1.380(19) .
C15 H15A 0.9500 .
C6 C5 1.379(15) .
C6 H6A 0.9500 .
C7 C8 1.380(16) .
C17 C16 1.352(19) .
C17 C18 1.405(16) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C3 C4 1.382(17) .
C3 H3A 0.9500 .
C5 C4 1.393(17) .
C5 H5A 0.9500 .
C4 H4A 0.9500 .
C8 C9 1.412(18) .
C8 H8A 0.9500 .
C11 C10 1.36(2) .
C11 H11A 0.9500 .
C9 C10 1.35(2) .
C9 H9A 0.9500 .
C16 H16A 0.9500 .
C10 H10A 0.9500 .
I2 I3 2.913(5) .
I4 I4 0.55(2) 8_575
I4 I3 2.905(8) .
I3 I4 2.905(8) 8_575
I12 I13 3.018(12) .
I14 I13 2.916(10) .
Cl2 C19 1.70(2) .
Cl1 C19 1.69(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
Cl12 C119 1.70(2) .
Cl11 C119 1.70(2) .
C119 H19C 0.9900 .
C119 H19D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P1 Pt1 Te1 C1 -30.2(3) . .
P1 Pt1 Te1 C1 133.4(3) 8_575 .
I1 Pt1 Te1 C1 -128.4(3) . .
P1 Pt1 Te1 C1 -133.4(3) . 8_575
P1 Pt1 Te1 C1 30.2(3) 8_575 8_575
I1 Pt1 Te1 C1 128.4(3) . 8_575
P1 Pt1 P1 C13 75.5(6) 8_575 .
Te1 Pt1 P1 C13 148.0(4) . .
I1 Pt1 P1 C13 -38.4(4) . .
P1 Pt1 P1 C7 -158.2(5) 8_575 .
Te1 Pt1 P1 C7 -85.6(4) . .
I1 Pt1 P1 C7 87.9(4) . .
P1 Pt1 P1 C2 -39.8(6) 8_575 .
Te1 Pt1 P1 C2 32.8(3) . .
I1 Pt1 P1 C2 -153.6(3) . .
C7 P1 C13 C14 171.3(8) . .
C2 P1 C13 C14 57.1(9) . .
Pt1 P1 C13 C14 -58.5(9) . .
C7 P1 C13 C18 -14.0(11) . .
C2 P1 C13 C18 -128.1(9) . .
Pt1 P1 C13 C18 116.2(8) . .
C1 Te1 C1 C6 -64.0(9) 8_575 .
Pt1 Te1 C1 C6 -158.9(8) . .
C1 Te1 C1 C2 121.4(6) 8_575 .
Pt1 Te1 C1 C2 26.5(7) . .
C18 C13 C14 C15 -0.8(16) . .
P1 C13 C14 C15 174.0(9) . .
C6 C1 C2 C3 1.5(15) . .
Te1 C1 C2 C3 176.0(7) . .
C6 C1 C2 P1 -178.3(8) . .
Te1 C1 C2 P1 -3.8(11) . .
C13 P1 C2 C1 -145.2(8) . .
C7 P1 C2 C1 99.6(9) . .
Pt1 P1 C2 C1 -24.6(9) . .
C13 P1 C2 C3 35.0(10) . .
C7 P1 C2 C3 -80.2(9) . .
Pt1 P1 C2 C3 155.6(8) . .
C13 C14 C15 C16 1.5(18) . .
C2 C1 C6 C5 -2.0(16) . .
Te1 C1 C6 C5 -176.3(9) . .
C11 C12 C7 C8 -1.4(16) . .
C11 C12 C7 P1 176.5(9) . .
C13 P1 C7 C12 132.7(8) . .
C2 P1 C7 C12 -114.1(8) . .
Pt1 P1 C7 C12 3.9(9) . .
C13 P1 C7 C8 -49.5(11) . .
C2 P1 C7 C8 63.7(10) . .
Pt1 P1 C7 C8 -178.3(8) . .
C14 C13 C18 C17 0.2(17) . .
P1 C13 C18 C17 -174.4(9) . .
C16 C17 C18 C13 -0.3(19) . .
C1 C2 C3 C4 0.3(16) . .
P1 C2 C3 C4 -179.9(9) . .
C1 C6 C5 C4 0.7(18) . .
C2 C3 C4 C5 -1.5(19) . .
C6 C5 C4 C3 1(2) . .
C12 C7 C8 C9 0.4(18) . .
P1 C7 C8 C9 -177.4(9) . .
C7 C12 C11 C10 0.4(18) . .
C7 C8 C9 C10 1.5(19) . .
C18 C17 C16 C15 1(2) . .
C14 C15 C16 C17 -2(2) . .
C8 C9 C10 C11 -3(2) . .
C12 C11 C10 C9 2(2) . .
I4 I4 I3 I2 168(3) 8_575 .
