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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235207.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_7235207
loop_
_publ_author_name
'Rozhkov, Anton V.'
'Ivanov, Daniil M.'
'Novikov, Alexander S.'
'Ananyev, Ivan V.'
'Bokach, Nadezhda A.'
'Kukushkin, Vadim Yu.'
_publ_section_title
;
 Metal-involving halogen bond Ar--I⋯[dz2PtII] in a platinum
 acetylacetonate complex
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              554
_journal_page_last               563
_journal_paper_doi               10.1039/C9CE01568J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H14 O4 Pt, 2(C6 F3 I3)'
_chemical_formula_sum            'C22 H14 F6 I6 O4 Pt'
_chemical_formula_weight         1412.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2003(4)
_cell_length_b                   17.9075(7)
_cell_length_c                   7.4507(3)
_cell_measurement_reflns_used    388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1603.40(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    10.213
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+1.2821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             4679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c9ce01568j2.cif
_cod_data_source_block           250
_cod_depositor_comments
;Adding full bibliography for 7235207--7235212.cif.

 Adding full bibliography for 7235207--7235212.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235207
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.484
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.0000 0.5000 0.0000 0.03656(6) Uani 1 2 d S . P
O1 O 0.0980(2) 0.53648(16) 0.2252(4) 0.0425(6) Uani 1 1 d . . .
O2 O -0.0338(2) 0.40219(16) 0.1021(4) 0.0438(6) Uani 1 1 d . . .
C1 C 0.1196(3) 0.4963(2) 0.3692(5) 0.0434(9) Uani 1 1 d . . .
C1A C 0.1966(4) 0.5325(3) 0.5219(6) 0.0551(11) Uani 1 1 d . . .
H1AA H 0.1974 0.5866 0.5016 0.083 Uiso 1 1 calc R U .
H1AB H 0.2719 0.5125 0.5272 0.083 Uiso 1 1 calc R U .
H1AC H 0.1711 0.5223 0.6372 0.083 Uiso 1 1 calc R U .
C2 C 0.0785(3) 0.4250(3) 0.3918(6) 0.0460(9) Uani 1 1 d . . .
H2A H 0.1020 0.4025 0.5076 0.055 Uiso 1 1 calc R U .
C3 C 0.0079(3) 0.3831(2) 0.2668(6) 0.0457(9) Uani 1 1 d . . .
C3A C -0.0263(5) 0.3054(3) 0.3145(7) 0.0629(13) Uani 1 1 d . . .
H3AA H -0.1027 0.2956 0.2532 0.094 Uiso 1 1 calc R U .
H3AB H -0.0225 0.3016 0.4467 0.094 Uiso 1 1 calc R U .
H3AC H 0.0240 0.2687 0.2747 0.094 Uiso 1 1 calc R U .
I1S I 0.69944(3) 0.37899(2) 0.89475(5) 0.05984(9) Uani 1 1 d . . .
I2S I 0.20727(2) 0.37742(2) 0.93247(4) 0.04686(8) Uani 1 1 d . . .
I3S I 0.45426(3) 0.08765(2) 0.88783(4) 0.05358(9) Uani 1 1 d . . .
F1S F 0.6438(2) 0.20737(15) 0.8840(4) 0.0577(7) Uani 1 1 d . . .
F2S F 0.4508(2) 0.43271(13) 0.9004(4) 0.0516(6) Uani 1 1 d . . .
F3S F 0.2642(2) 0.20466(14) 0.9220(4) 0.0525(6) Uani 1 1 d . . .
C1S C 0.5500(3) 0.2445(2) 0.8939(5) 0.0382(8) Uani 1 1 d . . .
C2S C 0.5514(3) 0.3217(2) 0.8972(5) 0.0385(8) Uani 1 1 d . . .
C3S C 0.4525(3) 0.35762(19) 0.9029(5) 0.0347(7) Uani 1 1 d . . .
C4S C 0.3544(3) 0.3201(2) 0.9107(5) 0.0355(7) Uani 1 1 d . . .
C5S C 0.3577(3) 0.2433(2) 0.9108(5) 0.0359(7) Uani 1 1 d . . .
C6S C 0.4533(3) 0.2035(2) 0.8999(5) 0.0368(8) 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'
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'
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
O2 Pt1 O2 180.0 3_565 .
O2 Pt1 O1 95.78(11) 3_565 3_565
O2 Pt1 O1 84.23(12) . 3_565
O2 Pt1 O1 84.23(11) 3_565 .
O2 Pt1 O1 95.77(11) . .
O1 Pt1 O1 180.0 3_565 .
C1 O1 Pt1 121.8(3) . .
C3 O2 Pt1 121.7(3) . .
O1 C1 C2 126.2(4) . .
O1 C1 C1A 113.9(4) . .
C2 C1 C1A 119.9(4) . .
C1 C1A H1AA 109.5 . .
C1 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C1 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C3 C2 C1 127.9(4) . .
C3 C2 H2A 116.1 . .
C1 C2 H2A 116.1 . .
O2 C3 C2 126.6(4) . .
O2 C3 C3A 112.8(4) . .
C2 C3 C3A 120.5(4) . .
C3 C3A H3AA 109.5 . .
C3 C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C3 C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
F1S C1S C2S 119.3(4) . .
F1S C1S C6S 118.5(3) . .
C2S C1S C6S 122.1(4) . .
C3S C2S C1S 117.4(3) . .
C3S C2S I1S 122.6(3) . .
C1S C2S I1S 120.1(3) . .
F2S C3S C2S 118.6(3) . .
F2S C3S C4S 118.3(3) . .
C2S C3S C4S 123.1(3) . .
C5S C4S C3S 117.4(3) . .
C5S C4S I2S 121.0(3) . .
C3S C4S I2S 121.6(3) . .
F3S C5S C4S 119.2(3) . .
F3S C5S C6S 118.1(3) . .
C4S C5S C6S 122.7(3) . .
C5S C6S C1S 117.3(3) . .
C5S C6S I3S 121.9(3) . .
C1S C6S I3S 120.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O2 1.981(3) 3_565
Pt1 O2 1.981(3) .
Pt1 O1 1.995(3) 3_565
Pt1 O1 1.995(3) .
O1 C1 1.281(5) .
O2 C3 1.291(5) .
C1 C2 1.393(6) .
C1 C1A 1.493(6) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C2 C3 1.376(6) .
C2 H2A 0.9500 .
C3 C3A 1.512(6) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
I1S C2S 2.079(4) .
I2S C4S 2.098(4) .
I3S C6S 2.078(4) .
F1S C1S 1.336(4) .
F2S C3S 1.345(4) .
F3S C5S 1.349(4) .
C1S C2S 1.384(5) .
C1S C6S 1.397(5) .
C2S C3S 1.374(5) .
C3S C4S 1.383(5) .
C4S C5S 1.376(5) .
C5S C6S 1.381(5) .
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
Pt1 O1 C1 C2 -1.4(5)
Pt1 O1 C1 C1A 178.6(3)
O1 C1 C2 C3 0.5(7)
C1A C1 C2 C3 -179.6(4)
Pt1 O2 C3 C2 0.0(6)
Pt1 O2 C3 C3A -178.4(3)
C1 C2 C3 O2 0.3(7)
C1 C2 C3 C3A 178.7(4)
F1S C1S C2S C3S 178.4(3)
C6S C1S C2S C3S -1.3(6)
F1S C1S C2S I1S -1.9(5)
C6S C1S C2S I1S 178.4(3)
C1S C2S C3S F2S -177.9(3)
I1S C2S C3S F2S 2.4(5)
C1S C2S C3S C4S 1.9(6)
I1S C2S C3S C4S -177.8(3)
F2S C3S C4S C5S 179.1(3)
C2S C3S C4S C5S -0.7(5)
F2S C3S C4S I2S -3.3(5)
C2S C3S C4S I2S 176.9(3)
C3S C4S C5S F3S 178.7(3)
I2S C4S C5S F3S 1.1(5)
C3S C4S C5S C6S -1.3(6)
I2S C4S C5S C6S -178.8(3)
F3S C5S C6S C1S -178.1(3)
C4S C5S C6S C1S 1.8(6)
F3S C5S C6S I3S 3.0(5)
C4S C5S C6S I3S -177.0(3)
F1S C1S C6S C5S 179.8(3)
C2S C1S C6S C5S -0.5(6)
F1S C1S C6S I3S -1.3(5)
C2S C1S C6S I3S 178.4(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339188
