#------------------------------------------------------------------------------
#$Date: 2022-03-15 01:56:30 +0200 (Tue, 15 Mar 2022) $
#$Revision: 273687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709750.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_7709750
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         'C18 H26 N8 Pt S4'
_chemical_formula_sum            'C18 H26 N8 Pt S4'
_chemical_formula_weight         677.80
_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     dual
_audit_creation_date             2022-01-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.62910(10)
_cell_length_b                   8.75510(10)
_cell_length_c                   14.4580(2)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    294.45(10)
_cell_measurement_theta_max      75.2870
_cell_measurement_theta_min      5.4370
_cell_volume                     1218.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.45(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 140.00   0.50    0.54    --  109.26  63.00   6.00   74
  2  ω    144.00 172.00   0.50    0.54    --  109.26  63.00   6.00   56
  3  ω     87.00 177.00   0.50    0.54    --  109.26  30.00-120.00  180
  4  ω     96.00 159.00   0.50    0.54    --  109.26  30.00 -60.00  126
  5  ω     72.00 105.00   0.50    0.54    --  109.26 -94.00 -30.00   66
  6  ω     36.00  71.00   0.50    0.54    --  109.26 -63.00-129.00   70
  7  ω     37.00  69.00   0.50    0.54    --  109.26 -77.00-180.00   64
  8  ω     49.00 108.00   0.50    0.54    --  109.26-125.00 -90.00  118
  9  ω     40.00  66.00   0.50    0.54    --  109.26 -61.00   0.00   52
 10  ω     36.00  98.00   0.50    0.54    --  109.26-125.00  90.00  124
 11  ω     39.00 106.00   0.50    0.54    --  109.26 -77.00 120.00  134
 12  ω     39.00  71.00   0.50    0.54    --  109.26 -61.00  60.00   64
 13  ω    106.00 132.00   0.50    0.54    --  109.26 125.00-120.00   52
 14  ω    150.00 175.00   0.50    0.54    --  109.26 125.00-120.00   50
 15  ω    -30.00  22.00   0.50    0.20    --   43.18 -63.00-129.00  104
 16  ω    -25.00  26.00   0.50    0.20    --  -43.18  63.00   6.00  102
 17  ω    -22.00  36.00   0.50    0.20    --  -43.18  19.00 150.00  116
 18  ω    -45.00  10.00   0.50    0.20    --  -43.18  77.00 150.00  110
 19  ω    -70.00 -45.00   0.50    0.54    --  -90.25  63.00   6.00   50
 20  ω    -50.00 -24.00   0.50    0.54    --  -90.25  45.00 120.00   52
 21  ω   -163.00 -69.00   0.50    0.54    --  -90.25 -63.00-129.00  188
 22  ω   -113.00 -26.00   0.50    0.20    --  -43.18 -63.00-129.00  174
 23  ω    -51.00 -26.00   0.50    0.54    --  -90.25  45.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239531000
_diffrn_orient_matrix_UB_12      -0.1622825000
_diffrn_orient_matrix_UB_13      0.0376980000
_diffrn_orient_matrix_UB_21      -0.1220975000
_diffrn_orient_matrix_UB_22      -0.0214671000
_diffrn_orient_matrix_UB_23      -0.0692637000
_diffrn_orient_matrix_UB_31      0.1005637000
_diffrn_orient_matrix_UB_32      -0.0646217000
_diffrn_orient_matrix_UB_33      -0.0717052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6679
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         5.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.604
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_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)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             2099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           20220104-yf-jm-l90
_cod_database_code               7709750
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H52 N12 Pt2 S8 '
_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   0.210
_shelx_estimated_absorpt_t_min   0.093
_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:
 N006(H006), C009(H009), C00D(H00D), C00F(H00H)
2.b Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C00E(H00E,H00F,H00G), C00G(H00I,H00J,H00K)
;
_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 3.665
_oxdiff_exptl_absorpt_empirical_full_min 0.520
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
Pt01 Pt 0.500000 0.000000 0.500000 0.02462(16) Uani 1 2 d S . P . .
S002 S 0.58180(9) 0.06229(10) 0.35797(6) 0.0398(3) Uani 1 1 d . . . . .
S003 S 0.26312(12) 0.54702(16) 0.48300(8) 0.0497(3) Uani 1 1 d . . . . .
N004 N 0.4071(3) 0.2898(3) 0.40601(18) 0.0320(6) Uani 1 1 d . . . . .
N005 N 0.3938(2) 0.1977(3) 0.48259(17) 0.0285(6) Uani 1 1 d . . . . .
N006 N 0.5070(3) 0.3016(4) 0.26147(19) 0.0389(7) Uani 1 1 d . . . . .
H006 H 0.563382 0.257589 0.224540 0.047 Uiso 1 1 calc R U . . .
N007 N 0.1484(4) 0.4079(5) 0.6178(3) 0.0456(11) Uani 1 1 d . . . . .
C008 C 0.4899(3) 0.2333(4) 0.3431(2) 0.0307(7) Uani 1 1 d . . . . .
C009 C 0.3095(3) 0.2457(4) 0.5450(2) 0.0341(7) Uani 1 1 d . . . . .
H009 H 0.294618 0.178507 0.593630 0.041 Uiso 1 1 calc R U . . .
C00A C 0.4406(4) 0.4441(5) 0.2266(3) 0.0368(8) Uani 1 1 d . . . . .
C00B C 0.2357(4) 0.3882(4) 0.5497(2) 0.0354(8) Uani 1 1 d . . . . .
C00C C 0.4933(4) 0.5790(5) 0.2846(3) 0.0500(10) Uani 1 1 d . . . . .
H00A H 0.478123 0.558923 0.348856 0.075 Uiso 1 1 calc R U . . .
H00B H 0.444151 0.669886 0.266371 0.075 Uiso 1 1 calc R U . . .
H00C H 0.590864 0.592959 0.274864 0.075 Uiso 1 1 calc R U . . .
C00D C 0.1002(6) 0.5540(9) 0.6179(4) 0.0548(15) Uani 1 1 d . . . . .
H00D H 0.036153 0.588094 0.660617 0.066 Uiso 1 1 calc R U . . .
C00E C 0.4909(7) 0.4613(8) 0.1270(4) 0.0577(13) Uani 1 1 d . . . . .
H00E H 0.588822 0.482176 0.127923 0.087 Uiso 1 1 calc R U . . .
H00F H 0.442241 0.544110 0.097294 0.087 Uiso 1 1 calc R U . . .
H00G H 0.473150 0.368443 0.093521 0.087 Uiso 1 1 calc R U . . .
C00F C 0.1523(6) 0.6478(5) 0.5510(3) 0.0585(12) Uani 1 1 d . . . . .
H00H H 0.130704 0.750689 0.543679 0.070 Uiso 1 1 calc R U . . .
C00G C 0.2830(4) 0.4325(6) 0.2277(3) 0.0563(12) Uani 1 1 d . . . . .
H00I H 0.253085 0.348972 0.189234 0.084 Uiso 1 1 calc R U . . .
H00J H 0.243007 0.525807 0.204757 0.084 Uiso 1 1 calc R U . . .
H00K H 0.253608 0.415349 0.289944 0.084 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S002 Pt01 S002 180.0 3_656 . ?
N005 Pt01 S002 82.31(7) . . ?
N005 Pt01 S002 82.31(7) 3_656 3_656 ?
N005 Pt01 S002 97.69(7) 3_656 . ?
N005 Pt01 S002 97.69(7) . 3_656 ?
N005 Pt01 N005 180.00(8) . 3_656 ?
C008 S002 Pt01 97.60(11) . . ?
C00F S003 C00B 89.5(2) . . ?
C008 N004 N005 113.7(2) . . ?
N004 N005 Pt01 123.07(19) . . ?
C009 N005 Pt01 120.8(2) . . ?
C009 N005 N004 116.1(3) . . ?
C008 N006 H006 116.0 . . ?
C008 N006 C00A 128.0(3) . . ?
C00A N006 H006 116.0 . . ?
C00B N007 C00D 110.3(4) . . ?
N004 C008 S002 123.2(2) . . ?
N004 C008 N006 121.9(3) . . ?
N006 C008 S002 114.9(2) . . ?
N005 C009 H009 115.4 . . ?
N005 C009 C00B 129.1(3) . . ?
C00B C009 H009 115.4 . . ?
N006 C00A C00C 109.1(3) . . ?
N006 C00A C00E 105.0(4) . . ?
N006 C00A C00G 111.3(3) . . ?
C00C C00A C00E 109.3(4) . . ?
C00G C00A C00C 111.5(4) . . ?
C00G C00A C00E 110.5(4) . . ?
N007 C00B S003 114.9(3) . . ?
N007 C00B C009 118.1(4) . . ?
C009 C00B S003 126.5(3) . . ?
C00A C00C H00A 109.5 . . ?
C00A C00C H00B 109.5 . . ?
C00A C00C H00C 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
N007 C00D H00D 122.2 . . ?
N007 C00D C00F 115.6(4) . . ?
C00F C00D H00D 122.2 . . ?
C00A C00E H00E 109.5 . . ?
C00A C00E H00F 109.5 . . ?
C00A C00E H00G 109.5 . . ?
H00E C00E H00F 109.5 . . ?
H00E C00E H00G 109.5 . . ?
H00F C00E H00G 109.5 . . ?
S003 C00F H00H 125.1 . . ?
C00D C00F S003 109.8(4) . . ?
C00D C00F H00H 125.1 . . ?
C00A C00G H00I 109.5 . . ?
C00A C00G H00J 109.5 . . ?
C00A C00G H00K 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 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
Pt01 S002 2.2800(8) 3_656 ?
Pt01 S002 2.2800(8) . ?
Pt01 N005 2.024(3) . ?
Pt01 N005 2.024(3) 3_656 ?
S002 C008 1.750(3) . ?
S003 C00B 1.715(4) . ?
S003 C00F 1.710(4) . ?
N004 N005 1.377(4) . ?
N004 C008 1.318(4) . ?
N005 C009 1.295(4) . ?
N006 H006 0.8600 . ?
N006 C008 1.336(4) . ?
N006 C00A 1.486(5) . ?
N007 C00B 1.319(6) . ?
N007 C00D 1.361(8) . ?
C009 H009 0.9300 . ?
C009 C00B 1.438(5) . ?
C00A C00C 1.529(6) . ?
C00A C00E 1.536(7) . ?
C00A C00G 1.521(5) . ?
C00C H00A 0.9600 . ?
C00C H00B 0.9600 . ?
C00C H00C 0.9600 . ?
C00D H00D 0.9300 . ?
C00D C00F 1.372(8) . ?
C00E H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00E H00G 0.9600 . ?
C00F H00H 0.9300 . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 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
Pt01 S002 C008 N004 1.8(3) . . . . ?
Pt01 S002 C008 N006 -176.6(2) . . . . ?
Pt01 N005 C009 C00B 173.4(3) . . . . ?
N004 N005 C009 C00B -5.7(5) . . . . ?
N005 N004 C008 S002 -3.3(4) . . . . ?
N005 N004 C008 N006 175.0(3) . . . . ?
N005 C009 C00B S003 -12.1(6) . . . . ?
N005 C009 C00B N007 175.9(4) . . . . ?
N007 C00D C00F S003 1.6(7) . . . . ?
C008 N004 N005 Pt01 3.3(4) . . . . ?
C008 N004 N005 C009 -177.6(3) . . . . ?
C008 N006 C00A C00C 66.7(5) . . . . ?
C008 N006 C00A C00E -176.2(4) . . . . ?
C008 N006 C00A C00G -56.7(5) . . . . ?
C00A N006 C008 S002 177.9(3) . . . . ?
C00A N006 C008 N004 -0.5(6) . . . . ?
C00B S003 C00F C00D -1.3(4) . . . . ?
C00B N007 C00D C00F -1.1(7) . . . . ?
C00D N007 C00B S003 0.1(5) . . . . ?
C00D N007 C00B C009 173.0(4) . . . . ?
C00F S003 C00B N007 0.7(3) . . . . ?
C00F S003 C00B C009 -171.5(4) . . . . ?
