#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002505.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_7002505
loop_
_publ_author_name
'Robertson, Stuart D.'
'Ritch, Jamie S.'
'Chivers, Tristram'
_publ_section_title
;
 Palladium and platinum complexes of tellurium-containing
 imidodiphosphinate ligands: nucleophilic attack of
 Li[(PiPr2)(TePiPr2)N] on coordinated 1,5-cyclooctadiene
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8582
_journal_page_last               8592
_journal_paper_doi               10.1039/b911490d
_journal_year                    2009
_chemical_formula_moiety         'C24 H56 N2 P4 Pt Te2'
_chemical_formula_sum            'C24 H56 N2 P4 Pt Te2'
_chemical_formula_weight         946.88
_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                107.58(3)
_cell_angle_beta                 109.89(3)
_cell_angle_gamma                96.93(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8463(18)
_cell_length_b                   10.321(2)
_cell_length_c                   10.669(2)
_cell_measurement_reflns_used    12371
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     845.7(4)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phiω 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14511
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    6.044
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.339
_refine_diff_density_min         -5.268
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0391
_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)+(0.0740P)²+0.6987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3711
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911490d.txt
_cod_data_source_block           compound-trans8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002505
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
Pt1 Pt 0.0000 1.0000 1.0000 0.01698(10) Uani 1 2 d S . .
Te1 Te 0.14417(4) 1.20392(3) 0.95206(3) 0.02548(11) Uani 1 1 d . . .
P1 P 0.24193(14) 1.36551(11) 1.20122(12) 0.0215(2) Uani 1 1 d . . .
P2 P 0.16397(13) 1.11024(11) 1.24424(10) 0.0191(2) Uani 1 1 d . . .
N1 N 0.2448(5) 1.2807(4) 1.3029(4) 0.0242(8) Uani 1 1 d . . .
C5 C 0.0625(6) 1.0964(5) 1.3672(5) 0.0271(9) Uani 1 1 d . . .
H5A H 0.0321 0.9952 1.3542 0.033 Uiso 1 1 calc R . .
C8 C 0.4502(6) 1.4740(5) 1.2572(5) 0.0315(11) Uani 1 1 d . . .
H8A H 0.4832 1.5411 1.3575 0.038 Uiso 1 1 calc R . .
C2 C 0.3440(6) 1.0336(5) 1.2984(5) 0.0309(9) Uani 1 1 d . . .
H2A H 0.4332 1.1074 1.3862 0.037 Uiso 1 1 calc R . .
C6 C -0.0967(7) 1.1468(6) 1.3308(5) 0.0373(11) Uani 1 1 d . . .
H6A H -0.1573 1.1254 1.3867 0.056 Uiso 1 1 calc R . .
H6B H -0.1663 1.0991 1.2283 0.056 Uiso 1 1 calc R . .
H6C H -0.0687 1.2484 1.3540 0.056 Uiso 1 1 calc R . .
C11 C 0.1101(7) 1.4887(5) 1.2125(5) 0.0340(10) Uani 1 1 d . . .
H11A H 0.1306 1.5504 1.1606 0.041 Uiso 1 1 calc R . .
C4 C 0.1800(7) 1.1791(5) 1.5246(5) 0.0361(11) Uani 1 1 d . . .
H4A H 0.1220 1.1716 1.5867 0.054 Uiso 1 1 calc R . .
H4B H 0.2156 1.2780 1.5388 0.054 Uiso 1 1 calc R . .
H4C H 0.2774 1.1405 1.5488 0.054 Uiso 1 1 calc R . .
C3 C 0.3087(7) 0.9049(5) 1.3360(6) 0.0386(11) Uani 1 1 d . . .
H3A H 0.4075 0.8679 1.3578 0.058 Uiso 1 1 calc R . .
H3B H 0.2157 0.8328 1.2545 0.058 Uiso 1 1 calc R . .
H3C H 0.2800 0.9314 1.4197 0.058 Uiso 1 1 calc R . .
C12 C -0.0740(7) 1.4130(7) 1.1399(7) 0.0478(14) Uani 1 1 d . . .
H12A H -0.1404 1.4819 1.1510 0.072 Uiso 1 1 calc R . .
H12B H -0.0965 1.3467 1.1843 0.072 Uiso 1 1 calc R . .
H12C H -0.1035 1.3620 1.0377 0.072 Uiso 1 1 calc R . .
C9 C 0.4540(8) 1.5611(6) 1.1651(6) 0.0432(14) Uani 1 1 d . . .
H9A H 0.5694 1.6033 1.1862 0.065 Uiso 1 1 calc R . .
H9B H 0.3970 1.6355 1.1864 0.065 Uiso 1 1 calc R . .
H9C H 0.3978 1.5007 1.0636 0.065 Uiso 1 1 calc R . .
C1 C 0.4132(7) 0.9980(6) 1.1812(6) 0.0415(12) Uani 1 1 d . . .
H1A H 0.5194 0.9742 1.2179 0.062 Uiso 1 1 calc R . .
H1B H 0.4300 1.0793 1.1537 0.062 Uiso 1 1 calc R . .
H1C H 0.3343 0.9179 1.0973 0.062 Uiso 1 1 calc R . .
C10 C 0.1566(10) 1.5823(6) 1.3677(7) 0.0560(17) Uani 1 1 d . . .
H10A H 0.0847 1.6473 1.3713 0.084 Uiso 1 1 calc R . .
H10B H 0.2726 1.6357 1.4092 0.084 Uiso 1 1 calc R . .
H10C H 0.1424 1.5241 1.4224 0.084 Uiso 1 1 calc R . .
C7 C 0.5756(7) 1.3851(7) 1.2608(7) 0.0499(14) Uani 1 1 d . . .
H7A H 0.6868 1.4460 1.2961 0.075 Uiso 1 1 calc R . .
H7B H 0.5469 1.3178 1.1639 0.075 Uiso 1 1 calc R . .
H7C H 0.5738 1.3342 1.3245 0.075 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'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
P2 Pt1 P2 180.0 . 2_577 ?
P2 Pt1 Te1 90.09(4) . 2_577 ?
P2 Pt1 Te1 89.91(4) 2_577 2_577 ?
P2 Pt1 Te1 89.91(4) . . ?
P2 Pt1 Te1 90.09(4) 2_577 . ?
Te1 Pt1 Te1 180.0 2_577 . ?
P1 Te1 Pt1 93.08(4) . . ?
N1 P1 C11 112.2(2) . . ?
N1 P1 C8 109.9(2) . . ?
C11 P1 C8 105.4(2) . . ?
N1 P1 Te1 110.32(16) . . ?
C11 P1 Te1 109.16(18) . . ?
C8 P1 Te1 109.78(16) . . ?
N1 P2 C5 102.6(2) . . ?
N1 P2 C2 105.1(2) . . ?
C5 P2 C2 103.7(2) . . ?
N1 P2 Pt1 116.59(15) . . ?
C5 P2 Pt1 116.30(16) . . ?
C2 P2 Pt1 111.17(16) . . ?
P1 N1 P2 123.8(2) . . ?
C6 C5 C4 110.3(4) . . ?
C6 C5 P2 110.7(3) . . ?
C4 C5 P2 111.4(3) . . ?
C7 C8 C9 111.6(5) . . ?
C7 C8 P1 111.0(4) . . ?
C9 C8 P1 112.2(4) . . ?
C3 C2 C1 109.7(4) . . ?
C3 C2 P2 114.6(4) . . ?
C1 C2 P2 110.3(3) . . ?
C10 C11 C12 111.1(5) . . ?
C10 C11 P1 110.8(4) . . ?
C12 C11 P1 111.8(4) . . ?
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
Pt1 P2 2.3296(15) . ?
Pt1 P2 2.3296(15) 2_577 ?
Pt1 Te1 2.6008(8) 2_577 ?
Pt1 Te1 2.6008(7) . ?
Te1 P1 2.4505(16) . ?
P1 N1 1.582(4) . ?
P1 C11 1.831(5) . ?
P1 C8 1.832(5) . ?
P2 N1 1.651(4) . ?
P2 C5 1.853(5) . ?
P2 C2 1.858(5) . ?
C5 C6 1.527(7) . ?
C5 C4 1.537(6) . ?
C8 C7 1.520(8) . ?
C8 C9 1.525(7) . ?
C2 C3 1.526(7) . ?
C2 C1 1.540(7) . ?
C11 C10 1.522(8) . ?
C11 C12 1.527(8) . ?
