#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025030.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_7025030
loop_
_publ_author_name
'Lu, Chunxin'
'Gu, Shaojin'
'Chen, Wanzhi'
'Qiu, Huayu'
_publ_section_title
;
 Platinum(II) complexes with polydentate N-heterocyclic carbenes:
 synthesis, structural characterization and hydrosilylation catalysis.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4198
_journal_page_last               4204
_journal_paper_doi               10.1039/b924587a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C38 H34 F12 N14 P2 Pt'
_chemical_formula_weight         1171.82
_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                107.890(2)
_cell_angle_beta                 102.8040(10)
_cell_angle_gamma                100.0300(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4356(9)
_cell_length_b                   11.5167(11)
_cell_length_c                   12.5996(14)
_cell_measurement_temperature    298(2)
_cell_volume                     1096.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5772
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.4117
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0197(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0353
_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)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3809
_reflns_number_total             3814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924587a.txt
_cod_data_source_block           090515b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7025030
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 0.0000 0.0000 1.0000 0.02572(14) Uani 1 2 d S
P1 P 0.6210(2) 0.34044(16) 0.59030(14) 0.0494(4) Uani 1 1 d .
F1 F 0.5376(9) 0.1946(5) 0.5552(5) 0.111(2) Uani 1 1 d .
F2 F 0.7076(7) 0.4848(4) 0.6271(5) 0.0919(15) Uani 1 1 d .
F3 F 0.7739(7) 0.3309(5) 0.6830(5) 0.0950(17) Uani 1 1 d .
F4 F 0.5303(7) 0.3740(6) 0.6879(5) 0.0979(17) Uani 1 1 d .
F5 F 0.4672(8) 0.3520(7) 0.5006(5) 0.129(3) Uani 1 1 d .
F6 F 0.7120(9) 0.3107(7) 0.4934(5) 0.123(2) Uani 1 1 d .
N1 N -0.1266(5) -0.0780(4) 0.7424(4) 0.0329(9) Uani 1 1 d .
N2 N -0.0219(5) 0.1224(4) 0.8081(4) 0.0344(9) Uani 1 1 d .
N3 N 0.1746(7) 0.3073(5) 0.8412(5) 0.0475(12) Uani 1 1 d .
N4 N 0.2791(5) 0.2086(4) 1.1816(4) 0.0299(9) Uani 1 1 d .
N5 N 0.3642(5) 0.1574(4) 1.0304(4) 0.0298(9) Uani 1 1 d .
N6 N 0.3062(7) -0.0304(5) 0.8536(5) 0.0519(13) Uani 1 1 d .
N7 N 0.1154(8) 0.6249(8) 0.7441(8) 0.085(2) Uani 1 1 d .
C1 C -0.1745(7) -0.2057(5) 0.7406(4) 0.0355(11) Uani 1 1 d .
H1A H -0.0747 -0.2327 0.7661 0.043 Uiso 1 1 calc R
H1B H -0.2368 -0.2629 0.6619 0.043 Uiso 1 1 calc R
C2 C -0.0479(6) 0.0222(5) 0.8423(4) 0.0293(10) Uani 1 1 d .
C3 C -0.0802(8) 0.0834(6) 0.6872(5) 0.0464(14) Uani 1 1 d .
H3 H -0.0743 0.1346 0.6429 0.056 Uiso 1 1 calc R
C4 C -0.1458(8) -0.0407(6) 0.6469(5) 0.0447(13) Uani 1 1 d .
H4 H -0.1954 -0.0928 0.5692 0.054 Uiso 1 1 calc R
C5 C 0.0662(7) 0.2507(5) 0.8829(5) 0.0367(12) Uani 1 1 d .
C6 C 0.0366(8) 0.3044(5) 0.9881(5) 0.0441(13) Uani 1 1 d .
H6 H -0.0456 0.2611 1.0107 0.053 Uiso 1 1 calc R
C7 C 0.1336(9) 0.4251(6) 1.0588(6) 0.0553(17) Uani 1 1 d .
H7 H 0.1203 0.4646 1.1315 0.066 Uiso 1 1 calc R
C8 C 0.2507(9) 0.4855(6) 1.0187(7) 0.063(2) Uani 1 1 d .
H8 H 0.3183 0.5664 1.0646 0.076 Uiso 1 1 calc R
C9 C 0.2663(9) 0.4250(6) 0.9103(7) 0.0581(17) Uani 1 1 d .
H9 H 0.3437 0.4675 0.8837 0.070 Uiso 1 1 calc R
C10 C 0.2309(6) 0.1260(4) 1.0705(4) 0.0278(10) Uani 1 1 d .
C11 C 0.4875(7) 0.2594(5) 1.1162(5) 0.0387(12) Uani 1 1 d .
H11 H 0.5889 0.2985 1.1092 0.046 Uiso 1 1 calc R
C12 C 0.4340(7) 0.2912(5) 1.2106(5) 0.0376(12) Uani 1 1 d .
H12 H 0.4902 0.3562 1.2817 0.045 Uiso 1 1 calc R
C13 C 0.3863(6) 0.0951(5) 0.9182(5) 0.0331(11) Uani 1 1 d .
C14 C 0.4938(7) 0.1687(5) 0.8888(5) 0.0373(12) Uani 1 1 d .
H14 H 0.5476 0.2520 0.9372 0.045 Uiso 1 1 calc R
C15 C 0.5210(10) 0.1178(7) 0.7870(7) 0.0628(19) Uani 1 1 d .
H15 H 0.5992 0.1668 0.7659 0.075 Uiso 1 1 calc R
C16 C 0.4410(10) -0.0014(7) 0.7121(6) 0.0633(19) Uani 1 1 d .
H16 H 0.4577 -0.0314 0.6391 0.076 Uiso 1 1 calc R
C17 C 0.3338(9) -0.0777(6) 0.7467(6) 0.0524(15) Uani 1 1 d .
H17 H 0.2803 -0.1609 0.6978 0.063 Uiso 1 1 calc R
C18 C 0.1217(8) 0.5354(8) 0.6792(8) 0.0618(19) Uani 1 1 d .
C19 C 0.1328(12) 0.4190(9) 0.5964(9) 0.084(3) Uani 1 1 d .
H19A H 0.1961 0.3764 0.6377 0.126 Uiso 1 1 calc R
H19B H 0.1881 0.4387 0.5428 0.126 Uiso 1 1 calc R
H19C H 0.0216 0.3652 0.5541 0.126 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'
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'
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
C10 Pt1 C10 180.0 . 2_557
C10 Pt1 C2 95.71(19) . .
C10 Pt1 C2 84.29(19) 2_557 .
C10 Pt1 C2 84.29(19) . 2_557
C10 Pt1 C2 95.71(19) 2_557 2_557
C2 Pt1 C2 180.00(7) . 2_557
F6 P1 F2 89.1(3) . .
F6 P1 F4 178.5(4) . .
F2 P1 F4 89.4(3) . .
F6 P1 F5 89.6(4) . .
F2 P1 F5 90.4(4) . .
F4 P1 F5 89.9(4) . .
F6 P1 F3 91.7(4) . .
F2 P1 F3 89.1(3) . .
F4 P1 F3 88.8(3) . .
F5 P1 F3 178.5(4) . .
F6 P1 F1 90.8(4) . .
F2 P1 F1 178.6(4) . .
F4 P1 F1 90.6(3) . .
F5 P1 F1 91.0(4) . .
F3 P1 F1 89.5(3) . .
C2 N1 C4 110.7(4) . .
C2 N1 C1 122.4(4) . .
C4 N1 C1 126.8(4) . .
C2 N2 C3 110.4(4) . .
C2 N2 C5 126.0(4) . .
C3 N2 C5 123.4(5) . .
C5 N3 C9 116.3(6) . .
C10 N4 C12 112.5(4) . .
C10 N4 C1 121.9(4) . 2_557
C12 N4 C1 125.6(4) . 2_557
C10 N5 C11 110.4(4) . .
C10 N5 C13 127.8(4) . .
C11 N5 C13 121.8(4) . .
C17 N6 C13 115.8(5) . .
N1 C1 N4 108.8(4) . 2_557
N1 C1 H1A 109.9 . .
N4 C1 H1A 109.9 2_557 .
N1 C1 H1B 109.9 . .
N4 C1 H1B 109.9 2_557 .
H1A C1 H1B 108.3 . .
N2 C2 N1 104.8(4) . .
N2 C2 Pt1 134.4(4) . .
N1 C2 Pt1 120.8(3) . .
C4 C3 N2 107.0(5) . .
C4 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
C3 C4 N1 107.2(5) . .
C3 C4 H4 126.4 . .
N1 C4 H4 126.4 . .
N3 C5 C6 125.3(5) . .
N3 C5 N2 114.0(5) . .
C6 C5 N2 120.7(5) . .
C5 C6 C7 117.6(6) . .
C5 C6 H6 121.2 . .
C7 C6 H6 121.2 . .
C8 C7 C6 118.3(7) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C9 C8 C7 119.5(6) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
N3 C9 C8 122.9(7) . .
N3 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
N4 C10 N5 103.4(4) . .
N4 C10 Pt1 121.2(4) . .
N5 C10 Pt1 135.4(4) . .
C12 C11 N5 107.4(5) . .
C12 C11 H11 126.3 . .
N5 C11 H11 126.3 . .
C11 C12 N4 106.2(4) . .
C11 C12 H12 126.9 . .
N4 C12 H12 126.9 . .
C14 C13 N6 125.2(5) . .
C14 C13 N5 113.3(5) . .
N6 C13 N5 121.5(5) . .
C13 C14 C15 116.7(6) . .
C13 C14 H14 121.6 . .
C15 C14 H14 121.6 . .
C14 C15 C16 123.6(6) . .
C14 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C17 118.4(6) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
N6 C17 C16 120.0(6) . .
N6 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N7 C18 C19 178.9(9) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C10 2.036(5) .
Pt1 C10 2.036(5) 2_557
Pt1 C2 2.041(5) .
Pt1 C2 2.041(5) 2_557
P1 F6 1.564(5) .
P1 F2 1.570(5) .
P1 F4 1.573(5) .
P1 F5 1.576(5) .
P1 F3 1.581(5) .
P1 F1 1.583(5) .
N1 C2 1.352(6) .
N1 C4 1.383(7) .
N1 C1 1.447(7) .
N2 C2 1.350(6) .
N2 C3 1.392(7) .
N2 C5 1.441(7) .
N3 C5 1.323(8) .
N3 C9 1.343(8) .
N4 C10 1.350(6) .
N4 C12 1.374(7) .
N4 C1 1.461(7) 2_557
N5 C10 1.369(6) .
N5 C11 1.388(7) .
N5 C13 1.445(7) .
N6 C17 1.378(8) .
N6 C13 1.379(7) .
N7 C18 1.119(11) .
C1 N4 1.461(7) 2_557
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C3 C4 1.327(9) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.378(8) .
C6 C7 1.384(9) .
C6 H6 0.9300 .
C7 C8 1.383(11) .
C7 H7 0.9300 .
C8 C9 1.377(11) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C11 C12 1.334(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.324(7) .
C14 C15 1.325(9) .
C14 H14 0.9300 .
C15 C16 1.353(11) .
C15 H15 0.9300 .
C16 C17 1.382(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.457(13) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
C2 N1 C1 N4 55.2(6) . 2_557
C4 N1 C1 N4 -127.7(5) . 2_557
C3 N2 C2 N1 -1.7(6) . .
C5 N2 C2 N1 -176.6(5) . .
C3 N2 C2 Pt1 -179.9(4) . .
C5 N2 C2 Pt1 5.2(8) . .
C4 N1 C2 N2 1.3(6) . .
C1 N1 C2 N2 178.8(4) . .
C4 N1 C2 Pt1 179.9(4) . .
C1 N1 C2 Pt1 -2.6(7) . .
C10 Pt1 C2 N2 -40.7(5) . .
C10 Pt1 C2 N2 139.3(5) 2_557 .
C2 Pt1 C2 N2 87(100) 2_557 .
C10 Pt1 C2 N1 141.3(4) . .
C10 Pt1 C2 N1 -38.7(4) 2_557 .
C2 Pt1 C2 N1 -91(100) 2_557 .
C2 N2 C3 C4 1.4(7) . .
C5 N2 C3 C4 176.5(5) . .
N2 C3 C4 N1 -0.6(7) . .
C2 N1 C4 C3 -0.5(7) . .
C1 N1 C4 C3 -177.9(5) . .
C9 N3 C5 C6 2.5(9) . .
C9 N3 C5 N2 -176.7(5) . .
C2 N2 C5 N3 134.6(5) . .
C3 N2 C5 N3 -39.7(7) . .
C2 N2 C5 C6 -44.7(8) . .
C3 N2 C5 C6 141.0(6) . .
N3 C5 C6 C7 -3.3(9) . .
N2 C5 C6 C7 175.9(5) . .
C5 C6 C7 C8 1.6(9) . .
C6 C7 C8 C9 0.6(10) . .
C5 N3 C9 C8 0.0(9) . .
C7 C8 C9 N3 -1.5(10) . .
C12 N4 C10 N5 1.5(5) . .
C1 N4 C10 N5 -177.8(4) 2_557 .
C12 N4 C10 Pt1 -175.9(3) . .
C1 N4 C10 Pt1 4.8(6) 2_557 .
C11 N5 C10 N4 -1.5(5) . .
C13 N5 C10 N4 176.1(4) . .
C11 N5 C10 Pt1 175.3(4) . .
C13 N5 C10 Pt1 -7.1(8) . .
C10 Pt1 C10 N4 48(100) 2_557 .
C2 Pt1 C10 N4 137.7(4) . .
C2 Pt1 C10 N4 -42.3(4) 2_557 .
C10 Pt1 C10 N5 -128(100) 2_557 .
C2 Pt1 C10 N5 -38.7(5) . .
C2 Pt1 C10 N5 141.3(5) 2_557 .
C10 N5 C11 C12 1.0(6) . .
C13 N5 C11 C12 -176.8(5) . .
N5 C11 C12 N4 -0.1(6) . .
C10 N4 C12 C11 -0.9(6) . .
C1 N4 C12 C11 178.3(5) 2_557 .
C17 N6 C13 C14 -4.7(9) . .
C17 N6 C13 N5 178.2(5) . .
C10 N5 C13 C14 157.9(5) . .
C11 N5 C13 C14 -24.8(7) . .
C10 N5 C13 N6 -24.7(8) . .
C11 N5 C13 N6 152.6(5) . .
N6 C13 C14 C15 2.5(9) . .
N5 C13 C14 C15 179.8(6) . .
C13 C14 C15 C16 2.4(11) . .
C14 C15 C16 C17 -4.7(13) . .
C13 N6 C17 C16 2.2(9) . .
C15 C16 C17 N6 2.1(11) . .
