#------------------------------------------------------------------------------
#$Date: 2024-05-01 04:46:58 +0300 (Wed, 01 May 2024) $
#$Revision: 291431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023113
loop_
_publ_author_name
'Chi, Nguyen Thi Thanh'
'Tuan Cuong, Ngo'
'Thu Trang, Tran'
'Van Thong, Pham'
'Linh, Nguyen Thi Bang'
'Ly, Nguyen Thi Khanh'
'Van Meervelt, Luc'
_publ_section_title
;
 Synthesis, crystal structure and anticancer activity of the complex
 chlorido(η2-ethylene)(quinolin-8-olato-κ2 N,O)platinum(II) by
 experimental and theoretical methods
;
_journal_coeditor_code           OI2006
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              550
_journal_page_last               554
_journal_paper_doi               10.1107/S2056989024003748
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Pt (C9 H6 N O) Cl (C2 H4)]'
_chemical_formula_moiety         'C11 H10 Cl N O Pt'
_chemical_formula_sum            'C11 H10 Cl N O Pt'
_chemical_formula_weight         402.74
_chemical_name_systematic
;
Chlorido(η²-ethylene)(quinolin-8-olato-κ²N,O)platinum(II)
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.613(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9462(5)
_cell_length_b                   26.5977(12)
_cell_length_c                   5.1860(2)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4740
_cell_measurement_theta_min      2.8430
_cell_volume                     1077.31(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.241
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1836
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oi2006.cif
_cod_data_source_block           I
_cod_database_code               2023113
_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   0.090
_shelx_estimated_absorpt_t_max   0.557
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.38307(3) 0.36276(2) 0.72718(5) 0.03174(12) Uani d 1 . .
N N2 0.5701(7) 0.40559(19) 0.6148(10) 0.0357(13) Uani d 1 . .
C C3 0.6158(9) 0.4525(3) 0.6764(14) 0.0418(17) Uani d 1 . .
H H3 0.563022 0.469543 0.796241 0.050 Uiso calc 1 . .
C C4 0.7414(11) 0.4772(3) 0.5669(16) 0.054(2) Uani d 1 . .
H H4 0.768667 0.510536 0.609190 0.065 Uiso calc 1 . .
C C5 0.8231(10) 0.4519(3) 0.3978(14) 0.0471(19) Uani d 1 . .
H H5 0.905763 0.468137 0.322614 0.057 Uiso calc 1 . .
C C6 0.7829(9) 0.4010(2) 0.3358(12) 0.0354(15) Uani d 1 . .
C C7 0.8637(10) 0.3712(3) 0.1672(14) 0.0432(19) Uani d 1 . .
H H7 0.950317 0.384603 0.089508 0.052 Uiso calc 1 . .
C C8 0.8121(9) 0.3227(3) 0.1209(13) 0.0411(17) Uani d 1 . .
H H8 0.863222 0.303451 0.006866 0.049 Uiso calc 1 . .
C C9 0.6837(9) 0.3004(2) 0.2395(11) 0.0348(15) Uani d 1 . .
H H9 0.654280 0.266856 0.206976 0.042 Uiso calc 1 . .
C C10 0.6030(8) 0.3283(2) 0.4021(11) 0.0283(14) Uani d 1 . .
C C11 0.6566(9) 0.3790(2) 0.4520(11) 0.0310(15) Uani d 1 . .
Cl Cl12 0.2795(3) 0.42475(7) 0.9633(4) 0.0571(6) Uani d 1 . .
O O13 0.4778(6) 0.31029(15) 0.5162(8) 0.0339(11) Uani d 1 . .
C C14 0.2577(10) 0.3057(3) 0.9145(14) 0.0394(18) Uani d 1 . .
C C15 0.1476(10) 0.3214(3) 0.6918(15) 0.0408(17) Uani d 1 . .
H H15A 0.140(10) 0.302(2) 0.540(9) 0.07(2) Uiso d 1 . .
H H14A 0.227(8) 0.319(2) 1.066(8) 0.031(18) Uiso d 1 . .
H H15B 0.055(6) 0.343(2) 0.675(12) 0.037(19) Uiso d 1 . .
H H14B 0.338(9) 0.280(2) 0.914(16) 0.10(3) Uiso d 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pt1 Cl12 . . 95.90(15) ?
N2 Pt1 C14 . . 161.5(3) ?
N2 Pt1 C15 . . 158.4(3) ?
O13 Pt1 N2 . . 82.32(19) ?
O13 Pt1 Cl12 . . 178.18(12) ?
O13 Pt1 C14 . . 90.4(2) ?
O13 Pt1 C15 . . 90.3(2) ?
C14 Pt1 Cl12 . . 91.4(2) ?
C14 Pt1 C15 . . 37.5(3) ?
C15 Pt1 Cl12 . . 91.2(2) ?
C3 N2 Pt1 . . 129.8(5) ?
C3 N2 C11 . . 119.1(6) ?
C11 N2 Pt1 . . 111.1(4) ?
N2 C3 H3 . . 119.0 ?
N2 C3 C4 . . 122.0(7) ?
C4 C3 H3 . . 119.0 ?
C3 C4 H4 . . 120.4 ?
C5 C4 C3 . . 119.3(7) ?
C5 C4 H4 . . 120.4 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.3(7) ?
C6 C5 H5 . . 119.8 ?
C5 C6 C7 . . 124.4(6) ?
C11 C6 C5 . . 117.0(6) ?
C11 C6 C7 . . 118.5(6) ?
C6 C7 H7 . . 120.6 ?
C8 C7 C6 . . 118.8(6) ?
C8 C7 H7 . . 120.6 ?
C7 C8 H8 . . 118.7 ?
C7 C8 C9 . . 122.6(6) ?
C9 C8 H8 . . 118.7 ?
C8 C9 H9 . . 120.1 ?
C10 C9 C8 . . 119.9(6) ?
C10 C9 H9 . . 120.1 ?
C9 C10 C11 . . 117.8(6) ?
O13 C10 C9 . . 123.4(6) ?
O13 C10 C11 . . 118.8(5) ?
N2 C11 C6 . . 122.1(6) ?
N2 C11 C10 . . 115.5(5) ?
C6 C11 C10 . . 122.3(6) ?
C10 O13 Pt1 . . 112.2(4) ?
Pt1 C14 H14A . . 109(4) ?
Pt1 C14 H14B . . 98(5) ?
C15 C14 Pt1 . . 71.5(4) ?
C15 C14 H14A . . 112(4) ?
C15 C14 H14B . . 123(5) ?
H14A C14 H14B . . 124(7) ?
Pt1 C15 H15A . . 106(5) ?
Pt1 C15 H15B . . 110(4) ?
C14 C15 Pt1 . . 71.0(4) ?
C14 C15 H15A . . 118(5) ?
C14 C15 H15B . . 130(4) ?
H15A C15 H15B . . 110(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N2 . 2.041(5) ?
Pt1 Cl12 . 2.2951(18) ?
Pt1 O13 . 2.004(4) ?
Pt1 C14 . 2.143(7) ?
Pt1 C15 . 2.149(8) ?
N2 C3 . 1.321(8) ?
N2 C11 . 1.378(8) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.399(10) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.362(10) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.414(9) ?
C6 C7 . 1.418(9) ?
C6 C11 . 1.390(9) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.363(9) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.414(9) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.368(8) ?
C10 C11 . 1.424(8) ?
C10 O13 . 1.336(7) ?
C14 C15 . 1.379(10) ?
C14 H14A . 0.93(2) ?
C14 H14B . 0.94(2) ?
C15 H15A . 0.93(2) ?
C15 H15B . 0.93(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 O13 1_555 1_555 4_565 0.93 2.58 3.462(7) 159 yes
C15 H15B Cg1 1_555 1_555 1_455 0.93(5) 2.95(6) 3.645(8) 133(5) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 N2 C3 C4 . . . . -175.9(6) ?
Pt1 N2 C11 C6 . . . . 175.9(5) ?
Pt1 N2 C11 C10 . . . . -1.5(7) ?
N2 C3 C4 C5 . . . . -2.1(12) ?
C3 N2 C11 C6 . . . . -4.5(10) ?
C3 N2 C11 C10 . . . . 178.1(6) ?
C3 C4 C5 C6 . . . . -0.7(12) ?
C4 C5 C6 C7 . . . . -178.5(7) ?
C4 C5 C6 C11 . . . . 0.8(11) ?
C5 C6 C7 C8 . . . . -179.3(7) ?
C5 C6 C11 N2 . . . . 1.8(10) ?
C5 C6 C11 C10 . . . . 179.0(6) ?
C6 C7 C8 C9 . . . . -1.5(11) ?
C7 C6 C11 N2 . . . . -178.9(6) ?
C7 C6 C11 C10 . . . . -1.7(10) ?
C7 C8 C9 C10 . . . . 1.9(11) ?
C8 C9 C10 C11 . . . . -2.0(9) ?
C8 C9 C10 O13 . . . . 178.3(6) ?
C9 C10 C11 N2 . . . . 179.4(6) ?
C9 C10 C11 C6 . . . . 2.0(9) ?
C9 C10 O13 Pt1 . . . . -177.4(5) ?
C11 N2 C3 C4 . . . . 4.6(11) ?
C11 C6 C7 C8 . . . . 1.4(11) ?
C11 C10 O13 Pt1 . . . . 2.9(7) ?
O13 C10 C11 N2 . . . . -0.9(8) ?
O13 C10 C11 C6 . . . . -178.3(6) ?
