#------------------------------------------------------------------------------
#$Date: 2018-08-17 13:16:23 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/46/4074694.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_4074694
loop_
_publ_author_name
'Ara, Irene'
'Chaouche, Naima'
'Forniés, Juan'
'Fortuño, Consuelo'
'Kribii, Abdelaziz'
'Tsipis, Athanassios C.'
_publ_section_title
;
 Formation of PPh2C6F5through Phosphido Platinum and/or Palladium(III)
 Intermediates
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1084
_journal_page_last               1091
_journal_paper_doi               10.1021/om0508029
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C38 H24 Cl4 F10 I2 P2 Pt2'
_chemical_formula_weight         1518.29
_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                76.6210(10)
_cell_angle_beta                 78.2670(10)
_cell_angle_gamma                81.4520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0208(7)
_cell_length_b                   11.7041(7)
_cell_length_c                   17.0947(6)
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.32
_cell_volume                     2088.4(2)
_computing_cell_refinement       'SAINT+ v. 6.02'
_computing_data_collection       'SMART v. 5.611'
_computing_data_reduction        'SAINT+ v. 6.02'
_computing_molecular_graphics    'XP SHELXTL v. 6.10'
_computing_publication_material  'XCIF SHELXTL v. 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega rotations'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19773
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    8.577
_exptl_absorpt_correction_T_max  0.4018
_exptl_absorpt_correction_T_min  0.2054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS within SAINT+ package v. 6.02'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                7690
_reflns_number_total             9686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0508029si20050916_072141.cif
_cod_data_source_block           complex8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074694
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 0.81132(2) 0.62052(2) 0.415890(14) 0.01386(6) Uani 1 1 d .
Pt2 Pt 1.00860(2) 0.40167(2) 0.371929(14) 0.01451(6) Uani 1 1 d .
I1 I 0.84561(4) 0.40657(3) 0.50371(2) 0.01630(9) Uani 1 1 d .
I2 I 1.19495(4) 0.28530(3) 0.44959(2) 0.01615(9) Uani 1 1 d .
P1 P 0.75774(15) 0.80131(14) 0.35166(9) 0.0157(3) Uani 1 1 d .
P2 P 0.84774(15) 0.50911(14) 0.31735(10) 0.0160(3) Uani 1 1 d .
F2 F 0.9094(4) 0.9442(4) 0.2012(2) 0.0487(13) Uani 1 1 d .
F3 F 0.8607(5) 0.9913(5) 0.0512(3) 0.0604(15) Uani 1 1 d .
F4 F 0.6673(5) 0.9093(4) 0.0082(3) 0.0554(14) Uani 1 1 d .
F5 F 0.5266(5) 0.7713(4) 0.1191(3) 0.0592(15) Uani 1 1 d .
F6 F 0.5729(4) 0.7231(4) 0.2708(2) 0.0391(11) Uani 1 1 d .
F32 F 1.2187(3) 0.5621(3) 0.2968(2) 0.0286(9) Uani 1 1 d .
F33 F 1.3753(4) 0.5716(4) 0.1612(2) 0.0409(11) Uani 1 1 d .
F34 F 1.3697(4) 0.4233(4) 0.0574(2) 0.0437(12) Uani 1 1 d .
F35 F 1.2064(4) 0.2620(4) 0.0931(2) 0.0410(11) Uani 1 1 d .
F36 F 1.0483(4) 0.2523(3) 0.2273(2) 0.0293(9) Uani 1 1 d .
C1 C 0.7405(6) 0.8320(5) 0.2449(4) 0.0218(15) Uani 1 1 d .
C2 C 0.8123(6) 0.9007(6) 0.1854(4) 0.0284(16) Uani 1 1 d .
C3 C 0.7889(8) 0.9245(7) 0.1053(4) 0.040(2) Uani 1 1 d .
C4 C 0.6918(8) 0.8839(7) 0.0839(4) 0.038(2) Uani 1 1 d .
C5 C 0.6188(8) 0.8152(7) 0.1402(5) 0.0359(19) Uani 1 1 d .
C6 C 0.6460(7) 0.7910(6) 0.2184(4) 0.0293(17) Uani 1 1 d .
C7 C 0.6033(5) 0.8587(5) 0.3923(4) 0.0172(13) Uani 1 1 d .
C8 C 0.5480(6) 0.9700(6) 0.3601(4) 0.0241(15) Uani 1 1 d .
H8 H 0.5935 1.0176 0.3139 0.029 Uiso 1 1 calc R
C9 C 0.4322(6) 1.0133(6) 0.3918(4) 0.0282(17) Uani 1 1 d .
H9 H 0.3990 1.0910 0.3697 0.034 Uiso 1 1 calc R
C10 C 0.3660(6) 0.9464(6) 0.4535(4) 0.0241(15) Uani 1 1 d .
H10 H 0.2842 0.9748 0.4761 0.029 Uiso 1 1 calc R
C11 C 0.4165(6) 0.8363(6) 0.4844(4) 0.0242(15) Uani 1 1 d .
H11 H 0.3682 0.7881 0.5287 0.029 Uiso 1 1 calc R
C12 C 0.5353(6) 0.7915(6) 0.4540(4) 0.0213(14) Uani 1 1 d .
H12 H 0.5678 0.7139 0.4768 0.026 Uiso 1 1 calc R
C13 C 0.8684(5) 0.8964(5) 0.3632(4) 0.0174(13) Uani 1 1 d .
C14 C 0.8367(6) 1.0126(5) 0.3734(4) 0.0210(14) Uani 1 1 d .
H14 H 0.7534 1.0480 0.3731 0.025 Uiso 1 1 calc R
C15 C 0.9263(7) 1.0770(6) 0.3841(4) 0.0288(16) Uani 1 1 d .
H15 H 0.9035 1.1560 0.3912 0.035 Uiso 1 1 calc R
C16 C 1.0470(6) 1.0280(6) 0.3847(4) 0.0276(16) Uani 1 1 d .
H16 H 1.1078 1.0727 0.3916 0.033 Uiso 1 1 calc R
C17 C 1.0796(6) 0.9116(6) 0.3748(4) 0.0229(15) Uani 1 1 d .
H17 H 1.1632 0.8770 0.3746 0.027 Uiso 1 1 calc R
C18 C 0.9903(6) 0.8463(6) 0.3653(4) 0.0200(14) Uani 1 1 d .
H18 H 1.0129 0.7664 0.3603 0.024 Uiso 1 1 calc R
C19 C 0.8831(6) 0.5736(6) 0.2126(4) 0.0222(15) Uani 1 1 d .
C20 C 0.9775(6) 0.6429(6) 0.1913(4) 0.0221(15) Uani 1 1 d .
H20 H 1.0153 0.6616 0.2314 0.027 Uiso 1 1 calc R
C21 C 1.0152(7) 0.6842(6) 0.1112(4) 0.0341(18) Uani 1 1 d .
H21 H 1.0814 0.7329 0.0939 0.041 Uiso 1 1 calc R
C22 C 0.9573(8) 0.6558(7) 0.0519(5) 0.043(2) Uani 1 1 d .
H22 H 0.9866 0.6861 -0.0043 0.051 Uiso 1 1 calc R
C23 C 0.8611(8) 0.5866(7) 0.0725(4) 0.040(2) Uani 1 1 d .
H23 H 0.8234 0.5673 0.0327 0.048 Uiso 1 1 calc R
C24 C 0.8241(7) 0.5484(6) 0.1517(4) 0.0296(17) Uani 1 1 d .
H24 H 0.7557 0.5024 0.1692 0.035 Uiso 1 1 calc R
C25 C 0.7171(6) 0.4299(5) 0.3180(4) 0.0180(14) Uani 1 1 d .
C26 C 0.5992(6) 0.4710(6) 0.3502(4) 0.0228(15) Uani 1 1 d .
H26 H 0.5855 0.5363 0.3763 0.027 Uiso 1 1 calc R
C27 C 0.4995(7) 0.4151(6) 0.3439(4) 0.0306(17) Uani 1 1 d .
H27 H 0.4173 0.4433 0.3661 0.037 Uiso 1 1 calc R
C28 C 0.5169(7) 0.3191(6) 0.3061(4) 0.0306(17) Uani 1 1 d .
H28 H 0.4473 0.2833 0.3018 0.037 Uiso 1 1 calc R
C29 C 0.6343(7) 0.2770(6) 0.2752(4) 0.0297(17) Uani 1 1 d .
H29 H 0.6469 0.2114 0.2495 0.036 Uiso 1 1 calc R
C30 C 0.7355(6) 0.3297(5) 0.2813(4) 0.0224(15) Uani 1 1 d .
H30 H 0.8176 0.2989 0.2608 0.027 Uiso 1 1 calc R
C31 C 1.1266(6) 0.4059(5) 0.2688(4) 0.0197(14) Uani 1 1 d .
C32 C 1.2126(6) 0.4839(6) 0.2485(4) 0.0222(15) Uani 1 1 d .
C33 C 1.2951(6) 0.4896(6) 0.1789(4) 0.0304(17) Uani 1 1 d .
C34 C 1.2927(7) 0.4165(6) 0.1264(4) 0.0295(17) Uani 1 1 d .
C35 C 1.2092(7) 0.3364(6) 0.1441(4) 0.0292(17) Uani 1 1 d .
C36 C 1.1288(6) 0.3325(6) 0.2144(4) 0.0218(14) Uani 1 1 d .
Cl1 Cl 0.3176(2) 0.0304(2) 0.22320(16) 0.0673(7) Uani 1 1 d .
Cl2 Cl 0.2243(3) -0.1622(2) 0.18030(18) 0.0761(8) Uani 1 1 d .
C37 C 0.2018(9) -0.0099(8) 0.1786(5) 0.056(3) Uani 1 1 d .
H37A H 0.1181 0.0107 0.2092 0.067 Uiso 1 1 calc R
H37B H 0.2065 0.0347 0.1215 0.067 Uiso 1 1 calc R
Cl3 Cl 1.5389(2) 0.1659(2) 0.09703(14) 0.0548(6) Uani 1 1 d .
Cl4 Cl 1.7440(3) 0.3040(3) 0.05954(18) 0.1005(12) Uani 1 1 d .
C38 C 1.6281(8) 0.2537(9) 0.0232(6) 0.065(3) Uani 1 1 d .
H38A H 1.5746 0.3226 -0.0016 0.078 Uiso 1 1 calc R
H38B H 1.6682 0.2098 -0.0199 0.078 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'
F F 0.0171 0.0103 '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'
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'
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 P2 104.73(6) . .
P1 Pt1 I1 172.49(4) . .
P2 Pt1 I1 78.69(4) . .
P1 Pt1 I2 87.03(4) . 2_766
P2 Pt1 I2 166.96(4) . 2_766
I1 Pt1 I2 90.321(14) . 2_766
P1 Pt1 Pt2 135.64(4) . .
P2 Pt1 Pt2 44.17(4) . .
I1 Pt1 Pt2 51.190(10) . .
I2 Pt1 Pt2 123.010(12) 2_766 .
C31 Pt2 P2 96.54(18) . .
C31 Pt2 I1 176.69(17) . .
P2 Pt2 I1 80.35(4) . .
C31 Pt2 I2 87.84(17) . .
P2 Pt2 I2 174.18(4) . .
I1 Pt2 I2 95.198(14) . .
C31 Pt2 Pt1 124.68(18) . .
P2 Pt2 Pt1 45.40(4) . .
I1 Pt2 Pt1 52.199(10) . .
I2 Pt2 Pt1 128.802(12) . .
Pt2 I1 Pt1 76.610(13) . .
Pt2 I2 Pt1 108.152(15) . 2_766
C7 P1 C1 97.6(3) . .
C7 P1 C13 108.3(3) . .
C1 P1 C13 108.7(3) . .
C7 P1 Pt1 112.8(2) . .
C1 P1 Pt1 120.9(2) . .
C13 P1 Pt1 107.6(2) . .
C19 P2 C25 100.5(3) . .
C19 P2 Pt2 115.2(2) . .
C25 P2 Pt2 116.42(19) . .
C19 P2 Pt1 121.6(2) . .
C25 P2 Pt1 113.8(2) . .
Pt2 P2 Pt1 90.43(6) . .
C2 C1 C6 113.8(6) . .
C2 C1 P1 123.3(5) . .
C6 C1 P1 122.8(5) . .
C1 C2 F2 120.6(6) . .
C1 C2 C3 119.6(7) . .
F2 C2 C3 119.7(6) . .
F3 C3 C4 119.9(7) . .
F3 C3 C2 116.6(7) . .
C4 C3 C2 123.5(7) . .
C5 C4 F4 117.2(7) . .
C5 C4 C3 119.2(7) . .
F4 C4 C3 123.5(7) . .
C4 C5 F5 119.6(7) . .
C4 C5 C6 115.9(7) . .
F5 C5 C6 124.5(7) . .
F6 C6 C5 113.5(7) . .
F6 C6 C1 118.7(6) . .
C5 C6 C1 127.9(7) . .
C12 C7 C8 117.4(6) . .
C12 C7 P1 119.4(5) . .
C8 C7 P1 123.1(5) . .
C9 C8 C7 122.7(6) . .
C10 C9 C8 119.2(6) . .
C9 C10 C11 119.0(7) . .
C10 C11 C12 122.6(6) . .
C7 C12 C11 118.9(6) . .
C18 C13 C14 118.5(6) . .
C18 C13 P1 116.9(5) . .
C14 C13 P1 124.5(5) . .
C15 C14 C13 120.4(6) . .
C16 C15 C14 120.8(7) . .
C15 C16 C17 119.2(6) . .
C18 C17 C16 120.3(6) . .
C17 C18 C13 120.7(6) . .
C20 C19 C24 121.0(6) . .
C20 C19 P2 115.5(5) . .
C24 C19 P2 123.3(5) . .
C21 C20 C19 117.1(7) . .
C20 C21 C22 120.9(7) . .
C23 C22 C21 122.6(7) . .
C24 C23 C22 115.5(7) . .
C23 C24 C19 122.8(7) . .
C26 C25 C30 119.6(6) . .
C26 C25 P2 119.5(5) . .
C30 C25 P2 120.8(5) . .
C25 C26 C27 118.6(7) . .
C28 C27 C26 121.9(7) . .
C29 C28 C27 119.6(7) . .
C28 C29 C30 120.0(7) . .
C29 C30 C25 120.3(6) . .
C32 C31 C36 117.2(6) . .
C32 C31 Pt2 118.5(5) . .
C36 C31 Pt2 124.3(5) . .
C33 C32 C31 120.5(7) . .
C33 C32 F32 117.0(6) . .
C31 C32 F32 122.5(6) . .
C32 C33 F33 117.4(7) . .
C32 C33 C34 120.3(7) . .
F33 C33 C34 122.2(6) . .
F34 C34 C35 117.3(7) . .
F34 C34 C33 121.1(7) . .
C35 C34 C33 121.5(6) . .
C36 C35 C34 116.5(7) . .
C36 C35 F35 121.2(7) . .
C34 C35 F35 122.3(6) . .
F36 C36 C35 113.2(6) . .
F36 C36 C31 122.9(6) . .
C35 C36 C31 123.9(7) . .
Cl2 C37 Cl1 110.4(5) . .
Cl3 C38 Cl4 112.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.2019(16) .
Pt1 P2 2.2989(16) .
Pt1 I1 2.6223(5) .
Pt1 I2 2.7556(5) 2_766
Pt1 Pt2 3.2286(4) .
Pt2 C31 1.962(6) .
Pt2 P2 2.2497(16) .
Pt2 I1 2.5861(5) .
Pt2 I2 2.6975(4) .
I2 Pt1 2.7556(5) 2_766
P1 C7 1.796(6) .
P1 C1 1.820(7) .
P1 C13 1.835(6) .
P2 C19 1.762(6) .
P2 C25 1.821(6) .
F2 C2 1.350(8) .
F3 C3 1.284(8) .
F4 C4 1.333(8) .
F5 C5 1.348(8) .
F6 C6 1.285(7) .
F32 C32 1.384(7) .
F33 C33 1.343(8) .
F34 C34 1.299(7) .
F35 C35 1.373(8) .
F36 C36 1.337(7) .
C1 C2 1.339(9) .
C1 C6 1.400(9) .
C2 C3 1.400(10) .
C3 C4 1.377(11) .
C4 C5 1.320(10) .
C5 C6 1.386(9) .
C7 C12 1.328(8) .
C7 C8 1.393(8) .
C8 C9 1.354(9) .
C9 C10 1.316(9) .
C10 C11 1.357(9) .
C11 C12 1.379(8) .
C13 C18 1.389(8) .
C13 C14 1.395(8) .
C14 C15 1.391(9) .
C15 C16 1.368(9) .
C16 C17 1.396(9) .
C17 C18 1.387(9) .
C19 C20 1.353(9) .
C19 C24 1.437(9) .
C20 C21 1.344(9) .
C21 C22 1.424(11) .
C22 C23 1.370(11) .
C23 C24 1.322(9) .
C25 C26 1.367(8) .
C25 C30 1.425(9) .
C26 C27 1.394(9) .
C27 C28 1.393(10) .
C28 C29 1.359(10) .
C29 C30 1.384(9) .
C31 C32 1.352(9) .
C31 C36 1.399(9) .
C32 C33 1.337(9) .
C33 C34 1.381(10) .
C34 C35 1.353(10) .
C35 C36 1.337(9) .
Cl1 C37 1.782(9) .
Cl2 C37 1.757(9) .
Cl3 C38 1.677(9) .
Cl4 C38 1.754(10) .
