#------------------------------------------------------------------------------
#$Date: 2022-03-15 01:56:30 +0200 (Tue, 15 Mar 2022) $
#$Revision: 273687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709748.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_7709748
loop_
_publ_author_name
'Jiang, Ming'
'Yang, Tongfu'
'Chu, Yong'
'Zhang, Zhenlei'
'Sun, Hongbin'
'Liang, Hong'
'Yang, Feng'
_publ_section_title
;
 Design of a novel Pt(ii) complex to reverse cisplatin-induced resistance
 in lung cancer via a multi-mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03964D
_journal_year                    2022
_chemical_formula_moiety         'C12 H14 N8 Pt S4'
_chemical_formula_sum            'C12 H14 N8 Pt S4'
_chemical_formula_weight         593.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.180(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0079(3)
_cell_length_b                   17.0621(10)
_cell_length_c                   12.9516(6)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.0220
_cell_measurement_theta_min      3.9050
_cell_volume                     882.05(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  88.00   1.00    2.25    --   17.93  77.00 -60.00  100
  2  ω    -12.00  88.00   1.00    2.25    --   17.93  77.00 -30.00  100
  3  ω    -14.00  50.00   1.00    2.25    --  -19.72  77.00  60.00   64
  4  ω    -48.00  20.00   1.00    2.25    --  -19.72  77.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373949000
_diffrn_orient_matrix_UB_12      -0.0403222000
_diffrn_orient_matrix_UB_13      -0.0057631000
_diffrn_orient_matrix_UB_21      0.0897981000
_diffrn_orient_matrix_UB_22      -0.0000142000
_diffrn_orient_matrix_UB_23      0.0497608000
_diffrn_orient_matrix_UB_31      -0.1487086000
_diffrn_orient_matrix_UB_32      -0.0101248000
_diffrn_orient_matrix_UB_33      0.0226769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.281
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0342
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1137
_reflns_number_total             1552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           jm-l67aaaa
_cod_original_cell_volume        882.06(9)
_cod_database_code               7709748
_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.
;
_shelx_estimated_absorpt_t_max   0.431
_shelx_estimated_absorpt_t_min   0.099
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C4(H4A), C2(H2)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.559
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.000000 0.500000 1.000000 0.02728(17) Uani 1 2 d S . P . .
S2 S 0.7169(6) 0.52881(13) 1.35849(15) 0.0418(6) Uani 1 1 d . . . . .
S1 S -0.0236(6) 0.62969(11) 0.95235(15) 0.0415(6) Uani 1 1 d . . . . .
N3 N -0.3546(16) 0.5468(3) 0.7962(4) 0.0316(16) Uani 1 1 d . . . . .
N2 N 0.2628(17) 0.5152(3) 1.1394(5) 0.0284(15) Uani 1 1 d . . . . .
N4 N -0.3155(18) 0.6791(3) 0.7738(4) 0.0396(17) Uani 1 1 d . . . . .
H4 H -0.241555 0.723799 0.796568 0.047 Uiso 1 1 calc R U . . .
C3 C 0.547(2) 0.5977(4) 1.2726(5) 0.0312(18) Uani 1 1 d . . . . .
N1 N 0.6099(19) 0.6709(4) 1.3027(5) 0.0427(19) Uani 1 1 d . . . . .
C1 C 0.879(2) 0.6026(5) 1.4375(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 1.005253 0.594994 1.500606 0.055 Uiso 1 1 calc R U . . .
C4 C 0.357(2) 0.5835(5) 1.1751(5) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.295930 0.626886 1.134180 0.045 Uiso 1 1 calc R U . . .
C2 C 0.799(2) 0.6724(5) 1.3960(5) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.867430 0.719061 1.428379 0.051 Uiso 1 1 calc R U . . .
C5 C -0.249(2) 0.6152(4) 0.8322(5) 0.0328(19) Uani 1 1 d . . . . .
C6 C -0.508(3) 0.6756(5) 0.6730(6) 0.050(3) Uani 1 1 d . . . . .
H6A H -0.382783 0.647719 0.625033 0.076 Uiso 1 1 calc R U . . .
H6B H -0.552861 0.727858 0.647808 0.076 Uiso 1 1 calc R U . . .
H6C H -0.716245 0.649005 0.679641 0.076 Uiso 1 1 calc R U . . .
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'
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'
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
S1 Pt1 S1 180.0 . 3_567 ?
N2 Pt1 S1 97.02(17) 3_567 3_567 ?
N2 Pt1 S1 97.02(17) . . ?
N2 Pt1 S1 82.98(17) 3_567 . ?
N2 Pt1 S1 82.98(17) . 3_567 ?
N2 Pt1 N2 180.0 3_567 . ?
C1 S2 C3 89.5(4) . . ?
C5 S1 Pt1 96.2(3) . . ?
C5 N3 N2 114.0(6) . 3_567 ?
N3 N2 Pt1 122.1(4) 3_567 . ?
C4 N2 Pt1 122.9(5) . . ?
C4 N2 N3 114.9(6) . 3_567 ?
C5 N4 H4 118.8 . . ?
C5 N4 C6 122.3(6) . . ?
C6 N4 H4 118.8 . . ?
N1 C3 S2 113.6(5) . . ?
N1 C3 C4 119.3(7) . . ?
C4 C3 S2 127.1(6) . . ?
C3 N1 C2 110.7(6) . . ?
S2 C1 H1 124.8 . . ?
C2 C1 S2 110.5(6) . . ?
C2 C1 H1 124.8 . . ?
N2 C4 C3 125.3(7) . . ?
N2 C4 H4A 117.3 . . ?
C3 C4 H4A 117.3 . . ?
N1 C2 H2 122.2 . . ?
C1 C2 N1 115.7(7) . . ?
C1 C2 H2 122.2 . . ?
N3 C5 S1 124.6(6) . . ?
N3 C5 N4 118.8(6) . . ?
N4 C5 S1 116.7(5) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 S1 2.2968(19) . ?
Pt1 S1 2.2969(19) 3_567 ?
Pt1 N2 2.023(6) 3_567 ?
Pt1 N2 2.023(6) . ?
S2 C3 1.716(7) . ?
S2 C1 1.713(8) . ?
S1 C5 1.745(8) . ?
N3 N2 1.377(8) 3_567 ?
N3 C5 1.312(9) . ?
N2 C4 1.298(9) . ?
N4 H4 0.8600 . ?
N4 C5 1.341(9) . ?
N4 C6 1.457(9) . ?
C3 N1 1.325(9) . ?
C3 C4 1.435(9) . ?
N1 C2 1.367(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.334(10) . ?
C4 H4A 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C5 N3 1.3(7) . . . . ?
Pt1 S1 C5 N4 -178.5(6) . . . . ?
Pt1 N2 C4 C3 -179.2(6) . . . . ?
S2 C3 N1 C2 0.2(9) . . . . ?
S2 C3 C4 N2 5.1(13) . . . . ?
S2 C1 C2 N1 0.3(10) . . . . ?
N3 N2 C4 C3 1.0(12) 3_567 . . . ?
N2 N3 C5 S1 -2.0(10) 3_567 . . . ?
N2 N3 C5 N4 177.7(7) 3_567 . . . ?
C3 S2 C1 C2 -0.1(7) . . . . ?
C3 N1 C2 C1 -0.3(11) . . . . ?
N1 C3 C4 N2 -176.1(8) . . . . ?
C1 S2 C3 N1 -0.1(7) . . . . ?
C1 S2 C3 C4 178.8(8) . . . . ?
C4 C3 N1 C2 -178.7(7) . . . . ?
C6 N4 C5 S1 -178.5(6) . . . . ?
C6 N4 C5 N3 1.7(12) . . . . ?
