#------------------------------------------------------------------------------
#$Date: 2022-03-15 01:56:30 +0200 (Tue, 15 Mar 2022) $
#$Revision: 273687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709752.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_7709752
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         'C10 H10 N8 Pt S4, 2(C H4 O)'
_chemical_formula_sum            'C12 H18 N8 O2 Pt S4'
_chemical_formula_weight         629.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
;
2022-01-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0032(7)
_cell_length_b                   9.1694(4)
_cell_length_c                   19.1587(12)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.6490
_cell_measurement_theta_min      3.4710
_cell_volume                     2108.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'XS (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  94.00   1.00    7.50    --   17.77-178.00-150.00   60
  2  ω    -51.00  38.00   1.00    7.50    --   17.77 -57.00-150.00   89
  3  ω    -90.00  10.00   1.00    7.50    --  -19.80 -77.00   0.00  100
  4  ω    -93.00 -29.00   1.00    7.50    --  -19.80 -19.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078216000
_diffrn_orient_matrix_UB_12      0.0766979000
_diffrn_orient_matrix_UB_13      -0.0000748000
_diffrn_orient_matrix_UB_21      -0.0215015000
_diffrn_orient_matrix_UB_22      -0.0035599000
_diffrn_orient_matrix_UB_23      0.0344288000
_diffrn_orient_matrix_UB_31      0.0544843000
_diffrn_orient_matrix_UB_32      0.0095506000
_diffrn_orient_matrix_UB_33      0.0135890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.395
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0464
_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)+(0.0161P)²+14.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1145
_reflns_number_total             1852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           jm-104-1aaaa
_cod_original_cell_volume        2108.65(19)
_cod_database_code               7709752
_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   0.397
_shelx_estimated_absorpt_t_min   0.318
_reflns_odcompleteness_completeness 99.56
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 2.213
_oxdiff_exptl_absorpt_empirical_full_min 0.498
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.500000 0.000000 0.500000 0.03224(18) Uani 1 2 d S . P . .
S2 S 0.6605(2) 0.5296(3) 0.46254(15) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.5340(7) 0.4951(9) 0.3566(4) 0.046(2) Uani 1 1 d . . . . .
S1 S 0.4088(2) -0.0308(3) 0.39619(14) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.6346(7) 0.2662(9) 0.5249(4) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.6458(10) 0.6698(11) 0.4047(6) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.681442 0.759553 0.408293 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5331(8) 0.2800(10) 0.4263(5) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.485562 0.238258 0.393565 0.042 Uiso 1 1 calc R U . . .
N4 N 0.7218(7) 0.2555(10) 0.6293(5) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.762077 0.187489 0.648233 0.066 Uiso 1 1 d R U . . .
H4B H 0.766457 0.317819 0.609583 0.066 Uiso 1 1 d R U . . .
C1 C 0.6524(8) 0.1946(10) 0.5822(6) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.5602(7) 0.2008(8) 0.4801(4) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.5710(8) 0.4284(10) 0.4129(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.5754(10) 0.6323(11) 0.3531(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.556432 0.696440 0.317441 0.064 Uiso 1 1 calc R U . . .
O1 O 0.8566(8) 0.3932(9) 0.2281(5) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.903444 0.429974 0.202411 0.110 Uiso 1 1 calc R U . . .
C6 C 0.8223(12) 0.4953(16) 0.2772(7) 0.093(5) Uani 1 1 d . . . . .
H6A H 0.861605 0.479538 0.320231 0.140 Uiso 1 1 calc R U . . .
H6B H 0.743701 0.485311 0.285141 0.140 Uiso 1 1 calc R U . . .
H6C H 0.837917 0.591726 0.260296 0.140 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'
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'
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 5_656 . ?
N2 Pt1 S1 96.9(2) . . ?
N2 Pt1 S1 96.9(2) 5_656 5_656 ?
N2 Pt1 S1 83.1(2) . 5_656 ?
N2 Pt1 S1 83.1(2) 5_656 . ?
N2 Pt1 N2 180.0 5_656 . ?
C5 S2 C3 89.0(5) . . ?
C3 N1 C4 110.3(9) . . ?
C1 S1 Pt1 95.9(4) 5_656 . ?
C1 N3 N2 114.5(8) . . ?
S2 C5 H5 124.8 . . ?
C4 C5 S2 110.5(8) . . ?
C4 C5 H5 124.8 . . ?
N2 C2 H2 117.2 . . ?
N2 C2 C3 125.6(9) . . ?
C3 C2 H2 117.2 . . ?
H4A N4 H4B 108.1 . . ?
C1 N4 H4A 109.0 . . ?
C1 N4 H4B 111.2 . . ?
N3 C1 S1 125.1(8) . 5_656 ?
N3 C1 N4 117.3(9) . . ?
N4 C1 S1 117.6(8) . 5_656 ?
N3 N2 Pt1 120.8(6) . . ?
C2 N2 Pt1 124.8(7) . . ?
C2 N2 N3 114.4(8) . . ?
N1 C3 S2 114.6(7) . . ?
N1 C3 C2 118.2(9) . . ?
C2 C3 S2 127.3(8) . . ?
N1 C4 H4 122.2 . . ?
C5 C4 N1 115.6(10) . . ?
C5 C4 H4 122.2 . . ?
C6 O1 H1 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 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 2.288(3) . ?
Pt1 S1 2.288(3) 5_656 ?
Pt1 N2 2.015(8) . ?
Pt1 N2 2.015(8) 5_656 ?
S2 C5 1.707(11) . ?
S2 C3 1.709(10) . ?
N1 C3 1.318(12) . ?
N1 C4 1.355(13) . ?
S1 C1 1.722(10) 5_656 ?
N3 C1 1.297(12) . ?
N3 N2 1.376(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.344(15) . ?
C2 H2 0.9300 . ?
C2 N2 1.302(11) . ?
C2 C3 1.457(12) . ?
N4 H4A 0.8681 . ?
N4 H4B 0.8698 . ?
N4 C1 1.350(12) . ?
C4 H4 0.9300 . ?
O1 H1 0.8200 . ?
O1 C6 1.390(14) . ?
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
S2 C5 C4 N1 -1.3(13) . . . . ?
C5 S2 C3 N1 0.7(8) . . . . ?
C5 S2 C3 C2 -179.6(9) . . . . ?
C1 N3 N2 Pt1 -6.4(11) . . . . ?
C1 N3 N2 C2 172.9(9) . . . . ?
N2 N3 C1 S1 0.1(13) . . . 5_656 ?
N2 N3 C1 N4 -177.9(8) . . . . ?
N2 C2 C3 S2 1.7(15) . . . . ?
N2 C2 C3 N1 -178.6(9) . . . . ?
C3 S2 C5 C4 0.3(9) . . . . ?
C3 N1 C4 C5 1.9(14) . . . . ?
C3 C2 N2 Pt1 176.5(7) . . . . ?
C3 C2 N2 N3 -2.8(13) . . . . ?
C4 N1 C3 S2 -1.6(11) . . . . ?
C4 N1 C3 C2 178.7(9) . . . . ?
