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#$Date: 2025-04-05 06:17:17 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717706.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_7717706
loop_
_publ_author_name
'Richter, Stefan'
'Lönnecke, Peter'
'Bovan, Dijana'
'Andrian, Nicoleta'
'Stoean, Bianca'
'Lehene, Maria'
'Silaghi-Dumitrescu, Radu'
'Gaina, Luiza'
'Mijatović, Sanja'
'Maksimović-Ivanić, Danijela'
'Kaluđerović, Goran N'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Platinum(II/IV) complexes with N-substituted carboxylate
 ethylenediamine/propylenediamine ligands: preparation, characterization
 and in vitro activity.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3597
_journal_page_last               3609
_journal_paper_doi               10.1039/d4dt03041a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C4 H10 Cl2 N2 O2 Pt, H2 O'
_chemical_formula_sum            'C4 H12 Cl2 N2 O3 Pt'
_chemical_formula_weight         402.15
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.874(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0288(2)
_cell_length_b                   7.4126(2)
_cell_length_c                   16.7813(4)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.9660
_cell_measurement_theta_min      2.4390
_cell_volume                     989.31(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
 DIAMOND Version 4.6.8
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS-2013-1
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        26.375
_diffrn_reflns_theta_max         28.192
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.696
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0177P)²+2.9840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1972
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03041a2.cif
_cod_data_source_block           cmp_4_x2229fin
_cod_depositor_comments
'Adding full bibliography for 7717705--7717707.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717706
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.00340(2) 0.06726(2) 0.25372(2) 0.01953(7) Uani 1 1 d . . . . .
Cl1 Cl 1.21791(14) 0.09869(16) 0.17687(7) 0.0262(2) Uani 1 1 d . . . . .
Cl2 Cl 1.19881(15) 0.03408(17) 0.36811(7) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.6093(5) 0.2068(4) 0.4790(2) 0.0320(8) Uani 1 1 d . . . . .
H1O1 H 0.535011 0.165917 0.504791 0.048 Uiso 1 1 calc R U . . .
O2 O 0.6147(4) -0.0775(4) 0.4347(2) 0.0283(8) Uani 1 1 d . . . . .
O3 O 0.8735(6) -0.1305(6) 0.0193(3) 0.0495(11) Uani 1 1 d . . . . .
H1O3 H 0.803055 -0.084514 -0.028693 0.074 Uiso 1 1 d R U . . .
H2O3 H 0.991866 -0.126903 0.010823 0.074 Uiso 0.5 1 d R U P . .
H2OF H 0.841489 -0.255228 0.029291 0.074 Uiso 0.5 1 d R U P . .
N1 N 0.8269(5) 0.0897(6) 0.1552(2) 0.0268(9) Uani 1 1 d . . . . .
H1N1 H 0.817543 0.206801 0.138941 0.032 Uiso 1 1 calc R U . . .
H2N1 H 0.857278 0.022488 0.114155 0.032 Uiso 1 1 calc R U . . .
N2 N 0.7988(5) 0.0402(5) 0.3144(2) 0.0243(9) Uani 1 1 d . . . . .
H1N2 H 0.787246 -0.091097 0.326076 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6632(6) 0.0247(8) 0.1765(3) 0.0339(12) Uani 1 1 d . . . . .
H1A H 0.660310 -0.108850 0.176297 0.041 Uiso 1 1 calc R U . . .
H1B H 0.569628 0.069297 0.136838 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6455(6) 0.0942(7) 0.2582(3) 0.0296(11) Uani 1 1 d . . . . .
H2A H 0.543634 0.042891 0.276712 0.035 Uiso 1 1 calc R U . . .
H2B H 0.634632 0.227239 0.256854 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8041(7) 0.1363(7) 0.3909(3) 0.0307(11) Uani 1 1 d . . . . .
H3A H 0.794694 0.267546 0.380315 0.037 Uiso 1 1 calc R U . . .
H3B H 0.913770 0.113684 0.424108 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6645(6) 0.0782(6) 0.4370(3) 0.0256(10) 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
Pt Pt -1.7033 8.3905 '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'
O O 0.0106 0.0060 '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'
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'
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
N1 Pt1 N2 83.99(16) . . ?
N1 Pt1 Cl1 91.59(12) . . ?
N2 Pt1 Cl1 175.58(11) . . ?
N1 Pt1 Cl2 177.93(12) . . ?
N2 Pt1 Cl2 94.35(11) . . ?
Cl1 Pt1 Cl2 90.07(4) . . ?
C4 O1 H1O1 109.5 . . ?
N1 O3 H1O3 109.3 . . ?
N1 O3 H2O3 109.5 . . ?
H1O3 O3 H2O3 109.5 . . ?
N1 O3 H2OF 109.5 . . ?
H1O3 O3 H2OF 109.5 . . ?
H2O3 O3 H2OF 109.5 . . ?
C1 N1 Pt1 108.6(3) . . ?
C1 N1 O3 102.8(3) . . ?
Pt1 N1 O3 116.59(19) . . ?
C1 N1 H1N1 110.0 . . ?
Pt1 N1 H1N1 110.0 . . ?
O3 N1 H1N1 108.6 . . ?
C1 N1 H2N1 110.0 . . ?
Pt1 N1 H2N1 110.0 . . ?
O3 N1 H2N1 8.0 . . ?
H1N1 N1 H2N1 108.4 . . ?
C3 N2 C2 110.2(4) . . ?
C3 N2 Pt1 117.2(3) . . ?
C2 N2 Pt1 107.8(3) . . ?
C3 N2 H1N2 107.1 . . ?
C2 N2 H1N2 107.1 . . ?
Pt1 N2 H1N2 107.1 . . ?
N1 C1 C2 107.9(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N2 108.2(4) . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
N2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 112.1(4) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 O1 125.2(5) . . ?
O2 C4 C3 121.2(4) . . ?
O1 C4 C3 113.7(4) . . ?
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 N1 2.032(4) . ?
Pt1 N2 2.058(4) . ?
Pt1 Cl1 2.3005(12) . ?
Pt1 Cl2 2.3198(11) . ?
O1 C4 1.300(6) . ?
O1 H1O1 0.8400 . ?
O2 C4 1.220(5) . ?
O3 N1 2.871(6) . ?
O3 H1O3 0.9800 . ?
O3 H2O3 0.9800 . ?
O3 H2OF 0.9800 . ?
N1 C1 1.488(6) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N2 C3 1.464(6) . ?
N2 C2 1.498(6) . ?
N2 H1N2 1.0000 . ?
C1 C2 1.490(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 O2 0.84 1.80 2.639(5) 176.5 3_656 yes
N1 H2N1 O3 0.91 1.97 2.871(6) 168.3 . yes
