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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327864.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_4327864
loop_
_publ_author_name
'Lisa Brückmann'
'Wieland Tyrra'
'Stefan Stucky'
'Sanjay Mathur'
_publ_section_title
;
 Novel Air-Stable and Volatile Bis(pyridylalkenolato)palladium(II) and
 -platinum(II) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              536
_journal_page_last               542
_journal_paper_doi               10.1021/ic201996r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H10 F6 N2 O2 Pt'
_chemical_formula_sum            'C16 H10 F6 N2 O2 Pt'
_chemical_formula_weight         571.35
_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                100.436(17)
_cell_angle_beta                 92.178(17)
_cell_angle_gamma                94.890(17)
_cell_formula_units_Z            2
_cell_length_a                   4.9630(10)
_cell_length_b                   9.939(2)
_cell_length_c                   17.939(4)
_cell_measurement_reflns_used    8382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.09
_cell_volume                     865.8(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ 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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    8.179
_exptl_absorpt_correction_T_max  0.5104
_exptl_absorpt_correction_T_min  0.1756
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0362
_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)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2123
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201996r_si_002_4.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        865.7(3)
_cod_database_code               4327864
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 0.0000 0.05310(18) Uani 1 2 d S
N1 N 0.2873(15) 0.0677(7) -0.0703(4) 0.0561(17) Uani 1 1 d .
C1 C 0.366(2) 0.2029(10) -0.0594(6) 0.076(3) Uani 1 1 d .
H1 H 0.2887 0.2611 -0.0213 0.091 Uiso 1 1 calc R
C2 C 0.559(3) 0.2604(12) -0.1022(6) 0.082(3) Uani 1 1 d .
H2 H 0.6025 0.3550 -0.0938 0.098 Uiso 1 1 calc R
C3 C 0.687(2) 0.1719(13) -0.1593(6) 0.079(3) Uani 1 1 d .
H3 H 0.8177 0.2065 -0.1884 0.094 Uiso 1 1 calc R
C4 C 0.611(2) 0.0376(12) -0.1690(6) 0.075(3) Uani 1 1 d .
H4 H 0.6919 -0.0214 -0.2059 0.090 Uiso 1 1 calc R
C5 C 0.412(2) -0.0205(10) -0.1259(5) 0.058(2) Uani 1 1 d .
C6 C 0.339(2) -0.1672(10) -0.1417(6) 0.068(3) Uani 1 1 d .
H6 H 0.4320 -0.2184 -0.1793 0.081 Uiso 1 1 calc R
C7 C 0.158(2) -0.2358(9) -0.1085(5) 0.064(2) Uani 1 1 d .
O1 O -0.0021(16) -0.1958(6) -0.0533(4) 0.078(2) Uani 1 1 d .
C8 C 0.113(3) -0.3927(12) -0.1334(8) 0.086(4) Uani 1 1 d .
F83 F 0.2597(19) -0.4411(7) -0.1909(5) 0.125(3) Uani 1 1 d .
F82 F -0.1403(17) -0.4331(7) -0.1587(6) 0.130(3) Uani 1 1 d .
F81 F 0.165(2) -0.4527(8) -0.0749(5) 0.147(4) Uani 1 1 d .
Pt2 Pt -0.5000 0.0000 -0.5000 0.05103(18) Uani 1 2 d S
N2 N -0.1876(15) 0.1082(7) -0.4260(4) 0.0591(18) Uani 1 1 d .
C1A C -0.128(2) 0.2447(10) -0.4310(7) 0.085(3) Uani 1 1 d .
H1A H -0.2272 0.2844 -0.4648 0.102 Uiso 1 1 calc R
C2A C 0.083(3) 0.3220(11) -0.3846(8) 0.097(4) Uani 1 1 d .
H2A H 0.1282 0.4122 -0.3904 0.116 Uiso 1 1 calc R
C3A C 0.229(2) 0.2715(11) -0.3306(7) 0.077(3) Uani 1 1 d .
H3A H 0.3622 0.3257 -0.2981 0.092 Uiso 1 1 calc R
C4A C 0.162(2) 0.1337(11) -0.3282(7) 0.076(3) Uani 1 1 d .
H4A H 0.2598 0.0940 -0.2939 0.091 Uiso 1 1 calc R
C5A C -0.044(2) 0.0522(11) -0.3746(5) 0.065(3) Uani 1 1 d .
C6A C -0.102(2) -0.0907(11) -0.3657(6) 0.070(3) Uani 1 1 d .
H6A H 0.0125 -0.1226 -0.3318 0.084 Uiso 1 1 calc R
C7A C -0.298(2) -0.1779(10) -0.4007(6) 0.068(3) Uani 1 1 d .
O2 O -0.4816(17) -0.1646(7) -0.4524(5) 0.084(2) Uani 1 1 d .
C8A C -0.325(3) -0.3195(13) -0.3805(8) 0.090(3) Uani 1 1 d .
F82A F -0.565(2) -0.3488(10) -0.3556(7) 0.179(5) Uani 1 1 d .
F83A F -0.285(3) -0.4165(8) -0.4380(5) 0.158(5) Uani 1 1 d .
F81A F -0.164(2) -0.3364(8) -0.3215(5) 0.137(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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
O1 Pt1 O1 180.0 2 .
O1 Pt1 N1 92.1(3) 2 2
O1 Pt1 N1 87.9(3) . 2
O1 Pt1 N1 87.9(3) 2 .
O1 Pt1 N1 92.1(3) . .
N1 Pt1 N1 180.0 2 .
C1 N1 C5 118.2(8) . .
C1 N1 Pt1 118.1(6) . .
C5 N1 Pt1 123.7(6) . .
N1 C1 C2 123.4(10) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 119.1(10) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 117.1(10) . .
C4 C3 H3 121.5 . .
C2 C3 H3 121.5 . .
C3 C4 C5 123.7(11) . .
C3 C4 H4 118.2 . .
C5 C4 H4 118.2 . .
N1 C5 C4 118.5(9) . .
N1 C5 C6 122.0(8) . .
C4 C5 C6 119.5(9) . .
C7 C6 C5 126.9(9) . .
C7 C6 H6 116.6 . .
C5 C6 H6 116.6 . .
C6 C7 O1 131.8(9) . .
C6 C7 C8 118.7(9) . .
O1 C7 C8 109.6(9) . .
C7 O1 Pt1 123.4(6) . .
F82 C8 F81 107.7(12) . .
F82 C8 F83 104.3(11) . .
F81 C8 F83 109.8(12) . .
F82 C8 C7 111.6(11) . .
F81 C8 C7 109.7(10) . .
F83 C8 C7 113.5(10) . .
O2 Pt2 O2 180.0(4) 2_454 .
O2 Pt2 N2 88.6(3) 2_454 .
O2 Pt2 N2 91.4(3) . .
O2 Pt2 N2 91.4(3) 2_454 2_454
O2 Pt2 N2 88.6(3) . 2_454
N2 Pt2 N2 180.000(1) . 2_454
C5A N2 C1A 119.7(9) . .
C5A N2 Pt2 124.1(6) . .
C1A N2 Pt2 116.2(7) . .
N2 C1A C2A 119.2(11) . .
N2 C1A H1A 120.4 . .
C2A C1A H1A 120.4 . .
C3A C2A C1A 123.3(11) . .
C3A C2A H2A 118.4 . .
C1A C2A H2A 118.4 . .
C2A C3A C4A 115.3(10) . .
C2A C3A H3A 122.4 . .
C4A C3A H3A 122.4 . .
C3A C4A C5A 123.1(12) . .
C3A C4A H4A 118.4 . .
C5A C4A H4A 118.4 . .
N2 C5A C4A 119.4(10) . .
N2 C5A C6A 122.1(9) . .
C4A C5A C6A 118.5(11) . .
C7A C6A C5A 126.3(11) . .
C7A C6A H6A 116.8 . .
C5A C6A H6A 116.8 . .
O2 C7A C6A 130.7(10) . .
O2 C7A C8A 112.2(10) . .
C6A C7A C8A 117.2(11) . .
C7A O2 Pt2 124.9(7) . .
F83A C8A F82A 108.1(13) . .
F83A C8A F81A 107.3(12) . .
F82A C8A F81A 100.6(12) . .
F83A C8A C7A 112.6(11) . .
F82A C8A C7A 111.8(12) . .
F81A C8A C7A 115.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1 2.006(6) 2
Pt1 O1 2.006(6) .
Pt1 N1 2.088(7) 2
Pt1 N1 2.088(7) .
N1 C1 1.343(11) .
N1 C5 1.402(12) .
C1 C2 1.397(14) .
C1 H1 0.9300 .
C2 C3 1.430(15) .
C2 H2 0.9300 .
C3 C4 1.335(15) .
C3 H3 0.9300 .
C4 C5 1.424(13) .
C4 H4 0.9300 .
C5 C6 1.445(13) .
C6 C7 1.310(14) .
C6 H6 0.9300 .
C7 O1 1.317(11) .
C7 C8 1.537(13) .
C8 F82 1.323(15) .
C8 F81 1.326(15) .
C8 F83 1.327(13) .
Pt2 O2 1.985(7) 2_454
Pt2 O2 1.985(7) .
Pt2 N2 2.089(7) .
Pt2 N2 2.089(7) 2_454
N2 C5A 1.369(13) .
N2 C1A 1.383(12) .
C1A C2A 1.395(14) .
C1A H1A 0.9300 .
C2A C3A 1.377(17) .
C2A H2A 0.9300 .
C3A C4A 1.390(14) .
C3A H3A 0.9300 .
C4A C5A 1.394(14) .
C4A H4A 0.9300 .
C5A C6A 1.464(15) .
C6A C7A 1.308(15) .
C6A H6A 0.9300 .
C7A O2 1.306(13) .
C7A C8A 1.512(15) .
C8A F83A 1.312(14) .
C8A F82A 1.314(16) .
C8A F81A 1.346(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139136789
