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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/44/7014479.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_7014479
loop_
_publ_author_name
'Hosseini, Simin S.'
'Bhadbhade, Mohan'
'Clarke, Ronald J.'
'Rutledge, Peter J.'
'Rendina, Louis M.'
_publ_section_title
;
 Synthesis, carbohydrate- and DNA-binding studies of cationic
 2,2':6',2''-terpyridineplatinum(II) complexes containing N- and
 S-donor boronic acid ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              506
_journal_page_last               513
_journal_paper_doi               10.1039/c0dt00892c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C22 H17 B F6 N4 O8 Pt S2'
_chemical_formula_weight         849.42
_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                98.5600(10)
_cell_angle_beta                 100.9260(10)
_cell_angle_gamma                101.6130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2913(3)
_cell_length_b                   10.0233(3)
_cell_length_c                   15.3463(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.051
_cell_measurement_theta_min      2.297
_cell_volume                     1348.33(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18078
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.4627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'Light yellow orange'
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0168
_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)+(0.0111P)²+0.6023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                4600
_reflns_number_total             4727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00892C.TXT
_cod_data_source_block           platon
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014479
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 0.552010(10) 0.274431(9) 0.256742(5) 0.01806(5) Uani 1 1 d . . .
N1A N 0.3757(2) 0.2979(2) 0.31218(14) 0.0227(5) Uani 1 1 d . . .
N2A N 0.6207(2) 0.4696(2) 0.30988(13) 0.0190(5) Uani 1 1 d . . .
N3A N 0.7507(2) 0.3144(2) 0.22001(14) 0.0205(5) Uani 1 1 d . . .
C1A C 0.2507(3) 0.2024(3) 0.30981(19) 0.0283(6) Uani 1 1 d . . .
H1A H 0.2370 0.1133 0.2769 0.034 Uiso 1 1 calc R . .
C2A C 0.1417(3) 0.2315(3) 0.3544(2) 0.0331(7) Uani 1 1 d . . .
H2A H 0.0563 0.1627 0.3516 0.040 Uiso 1 1 calc R . .
C3A C 0.1603(3) 0.3624(3) 0.4026(2) 0.0336(7) Uani 1 1 d . . .
H3A H 0.0878 0.3839 0.4330 0.040 Uiso 1 1 calc R . .
C4A C 0.2894(3) 0.4625(3) 0.40548(18) 0.0287(6) Uani 1 1 d . . .
H4A H 0.3044 0.5520 0.4383 0.034 Uiso 1 1 calc R . .
C5A C 0.3947(3) 0.4291(3) 0.35974(17) 0.0226(6) Uani 1 1 d . . .
C6A C 0.5346(3) 0.5286(3) 0.35820(16) 0.0218(6) Uani 1 1 d . . .
C7A C 0.5832(3) 0.6671(3) 0.39865(17) 0.0265(6) Uani 1 1 d . . .
H7A H 0.5275 0.7090 0.4340 0.032 Uiso 1 1 calc R . .
C8A C 0.7170(3) 0.7422(3) 0.38536(19) 0.0310(7) Uani 1 1 d . . .
H8A H 0.7507 0.8361 0.4113 0.037 Uiso 1 1 calc R . .
C9A C 0.8013(3) 0.6794(3) 0.33395(18) 0.0279(6) Uani 1 1 d . . .
H9A H 0.8898 0.7308 0.3241 0.034 Uiso 1 1 calc R . .
C10A C 0.7522(3) 0.5400(3) 0.29765(16) 0.0202(5) Uani 1 1 d . . .
C11A C 0.8259(3) 0.4512(3) 0.24494(16) 0.0218(6) Uani 1 1 d . . .
C12A C 0.9618(3) 0.4973(3) 0.22272(18) 0.0274(6) Uani 1 1 d . . .
H12A H 1.0125 0.5904 0.2405 0.033 Uiso 1 1 calc R . .
C13A C 1.0222(3) 0.4044(3) 0.17392(19) 0.0320(7) Uani 1 1 d . . .
H13A H 1.1123 0.4345 0.1569 0.038 Uiso 1 1 calc R . .
C14A C 0.9472(3) 0.2667(3) 0.15076(19) 0.0307(7) Uani 1 1 d . . .
H14A H 0.9874 0.2026 0.1188 0.037 Uiso 1 1 calc R . .
C15A C 0.8129(3) 0.2241(3) 0.17500(17) 0.0244(6) Uani 1 1 d . . .
H15A H 0.7638 0.1305 0.1599 0.029 Uiso 1 1 calc R . .
N1B N 0.4827(2) 0.0699(2) 0.19981(14) 0.0210(5) Uani 1 1 d . . .
C2B C 0.4264(3) 0.0291(3) 0.11045(17) 0.0258(6) Uani 1 1 d . . .
H2B H 0.4118 0.0959 0.0758 0.031 Uiso 1 1 calc R . .
C3B C 0.3899(3) -0.1076(3) 0.06849(17) 0.0264(6) Uani 1 1 d . . .
H3B H 0.3524 -0.1312 0.0062 0.032 Uiso 1 1 calc R . .
C4B C 0.4078(3) -0.2120(3) 0.11722(18) 0.0208(6) Uani 1 1 d . . .
C5B C 0.4599(3) -0.1667(3) 0.20988(18) 0.0313(7) Uani 1 1 d . . .
H5B H 0.4700 -0.2320 0.2464 0.038 Uiso 1 1 calc R . .
C6B C 0.4968(3) -0.0298(3) 0.24891(18) 0.0328(7) Uani 1 1 d . . .
H6B H 0.5328 -0.0040 0.3113 0.039 Uiso 1 1 calc R . .
B1B B 0.3725(3) -0.3693(3) 0.0703(2) 0.0226(6) Uani 1 1 d . . .
O1B O 0.3686(2) -0.4638(2) 0.12541(13) 0.0305(4) Uani 1 1 d . . .
H1B H 0.3494 -0.5422 0.0948 0.046 Uiso 1 1 calc R . .
O2B O 0.3477(2) -0.3967(2) -0.02054(12) 0.0339(5) Uani 1 1 d . . .
H2B1 H 0.3303 -0.4808 -0.0387 0.051 Uiso 1 1 calc R . .
S1C S 0.21413(7) 0.21714(7) 0.93896(4) 0.02276(14) Uani 1 1 d . . .
O1C O 0.2381(2) 0.2629(2) 1.03582(13) 0.0316(5) Uani 1 1 d . . .
O2C O 0.2699(2) 0.3253(2) 0.89263(13) 0.0299(4) Uani 1 1 d . . .
O3C O 0.2460(2) 0.0856(2) 0.91181(14) 0.0363(5) Uani 1 1 d . . .
C1C C 0.0105(3) 0.1837(3) 0.9004(2) 0.0349(7) Uani 1 1 d . . .
F1C F -0.0389(2) 0.2960(2) 0.92470(15) 0.0523(5) Uani 1 1 d . . .
F2C F -0.0585(2) 0.0817(2) 0.93466(14) 0.0487(5) Uani 1 1 d . . .
F3C F -0.0317(2) 0.1474(2) 0.81085(13) 0.0580(6) Uani 1 1 d . . .
S1D S 0.77660(8) 0.20110(7) 0.47582(4) 0.02587(15) Uani 1 1 d . . .
O1D O 0.8956(2) 0.3226(2) 0.51601(15) 0.0376(5) Uani 1 1 d . . .
O2D O 0.6270(2) 0.2254(2) 0.45950(13) 0.0338(5) Uani 1 1 d . . .
O3D O 0.8056(2) 0.1068(2) 0.40471(15) 0.0441(6) Uani 1 1 d . . .
C1D C 0.7750(3) 0.1046(3) 0.5665(2) 0.0368(7) Uani 1 1 d . . .
F1D F 0.7569(3) 0.1812(2) 0.64058(12) 0.0632(6) Uani 1 1 d . . .
F2D F 0.9034(2) 0.0656(2) 0.58935(16) 0.0628(6) Uani 1 1 d . . .
F3D F 0.6643(2) -0.0098(2) 0.54404(14) 0.0510(5) 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'
B B 0.0013 0.0007 '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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N2A Pt1 N3A 80.79(9) . . ?
N2A Pt1 N1A 81.18(9) . . ?
N3A Pt1 N1A 161.96(9) . . ?
N2A Pt1 N1B 179.05(8) . . ?
N3A Pt1 N1B 98.28(9) . . ?
N1A Pt1 N1B 99.75(9) . . ?
C1A N1A C5A 118.6(2) . . ?
C1A N1A Pt1 128.5(2) . . ?
C5A N1A Pt1 112.88(17) . . ?
C10A N2A C6A 123.2(2) . . ?
C10A N2A Pt1 118.51(17) . . ?
C6A N2A Pt1 118.32(18) . . ?
C15A N3A C11A 119.0(2) . . ?
C15A N3A Pt1 127.62(19) . . ?
C11A N3A Pt1 113.34(16) . . ?
N1A C1A C2A 122.4(3) . . ?
N1A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3A C2A C1A 119.4(3) . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A H2A 120.3 . . ?
C2A C3A C4A 118.8(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 119.8(3) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
N1A C5A C4A 121.0(3) . . ?
N1A C5A C6A 115.2(2) . . ?
C4A C5A C6A 123.7(3) . . ?
N2A C6A C7A 119.3(2) . . ?
N2A C6A C5A 112.3(2) . . ?
C7A C6A C5A 128.4(2) . . ?
C6A C7A C8A 118.4(3) . . ?
C6A C7A H7A 120.8 . . ?
C8A C7A H7A 120.8 . . ?
C9A C8A C7A 120.9(3) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C10A C9A C8A 119.1(3) . . ?
C10A C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
N2A C10A C9A 119.1(2) . . ?
N2A C10A C11A 112.5(2) . . ?
C9A C10A C11A 128.4(2) . . ?
N3A C11A C12A 120.9(2) . . ?
N3A C11A C10A 114.8(2) . . ?
C12A C11A C10A 124.3(2) . . ?
C13A C12A C11A 119.5(3) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C14A C13A C12A 119.1(3) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C15A C14A C13A 119.8(3) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
N3A C15A C14A 121.6(3) . . ?
N3A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C2B N1B C6B 117.6(2) . . ?
C2B N1B Pt1 120.49(18) . . ?
C6B N1B Pt1 121.87(18) . . ?
N1B C2B C3B 122.2(2) . . ?
N1B C2B H2B 118.9 . . ?
C3B C2B H2B 118.9 . . ?
C2B C3B C4B 121.3(2) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 114.9(3) . . ?
C5B C4B B1B 122.7(2) . . ?
C3B C4B B1B 122.4(2) . . ?
C6B C5B C4B 121.9(2) . . ?
C6B C5B H5B 119.0 . . ?
C4B C5B H5B 119.0 . . ?
N1B C6B C5B 121.9(2) . . ?
N1B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
O2B B1B O1B 126.6(3) . . ?
O2B B1B C4B 116.5(2) . . ?
O1B B1B C4B 116.9(2) . . ?
B1B O1B H1B 109.5 . . ?
B1B O2B H2B1 109.5 . . ?
O3C S1C O2C 115.78(12) . . ?
O3C S1C O1C 114.91(12) . . ?
O2C S1C O1C 113.88(12) . . ?
O3C S1C C1C 103.51(14) . . ?
O2C S1C C1C 103.45(12) . . ?
O1C S1C C1C 102.99(13) . . ?
F2C C1C F3C 107.7(3) . . ?
F2C C1C F1C 108.2(2) . . ?
F3C C1C F1C 107.4(2) . . ?
F2C C1C S1C 111.03(19) . . ?
F3C C1C S1C 111.2(2) . . ?
F1C C1C S1C 111.1(2) . . ?
O3D S1D O1D 115.88(13) . . ?
O3D S1D O2D 115.14(13) . . ?
O1D S1D O2D 114.87(13) . . ?
O3D S1D C1D 103.20(15) . . ?
O1D S1D C1D 102.69(14) . . ?
O2D S1D C1D 102.26(13) . . ?
F1D C1D F2D 107.0(3) . . ?
F1D C1D F3D 107.6(3) . . ?
F2D C1D F3D 107.1(3) . . ?
F1D C1D S1D 111.0(2) . . ?
F2D C1D S1D 111.9(2) . . ?
F3D C1D S1D 112.0(2) . . ?
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 N2A 1.930(2) . ?
Pt1 N3A 2.013(2) . ?
Pt1 N1A 2.021(2) . ?
Pt1 N1B 2.026(2) . ?
N1A C1A 1.338(4) . ?
N1A C5A 1.366(4) . ?
N2A C10A 1.344(3) . ?
N2A C6A 1.351(3) . ?
N3A C15A 1.344(3) . ?
N3A C11A 1.368(3) . ?
C1A C2A 1.379(4) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.368(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.389(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.373(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.477(4) . ?
C6A C7A 1.379(4) . ?
C7A C8A 1.386(4) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.385(4) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.373(4) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.469(4) . ?
C11A C12A 1.379(4) . ?
C12A C13A 1.380(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.374(4) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.374(4) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
N1B C2B 1.340(3) . ?
N1B C6B 1.350(3) . ?
C2B C3B 1.370(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.392(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.386(4) . ?
C4B B1B 1.574(4) . ?
C5B C6B 1.359(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
B1B O2B 1.346(3) . ?
B1B O1B 1.359(4) . ?
O1B H1B 0.8200 . ?
O2B H2B1 0.8200 . ?
S1C O3C 1.428(2) . ?
S1C O2C 1.446(2) . ?
S1C O1C 1.449(2) . ?
S1C C1C 1.817(3) . ?
C1C F2C 1.326(3) . ?
C1C F3C 1.328(3) . ?
C1C F1C 1.328(4) . ?
S1D O3D 1.437(2) . ?
S1D O1D 1.436(2) . ?
S1D O2D 1.441(2) . ?
S1D C1D 1.809(3) . ?
C1D F1D 1.332(4) . ?
C1D F2D 1.330(4) . ?
C1D F3D 1.329(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139155845
