#------------------------------------------------------------------------------
#$Date: 2022-03-15 01:56:30 +0200 (Tue, 15 Mar 2022) $
#$Revision: 273687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709749.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_7709749
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         'C14 H18 N8 Pt S4'
_chemical_formula_sum            'C14 H18 N8 Pt S4'
_chemical_formula_weight         621.69
_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   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                 90.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8524(2)
_cell_length_b                   4.00670(10)
_cell_length_c                   27.1392(6)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      4.9880
_cell_volume                     962.56(4)
_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      N~2~
_diffrn_ambient_temperature      270(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    135.00 168.00   0.50    1.78    --  110.12  37.00  16.00   66
  2  ω     98.00 129.00   0.50    1.78    --  110.12  37.00  16.00   62
  3  ω    153.00 178.00   0.50    1.78    --  110.12  61.00 150.00   50
  4  ω     82.00 140.00   0.50    1.78    --  110.12  61.00 150.00  116
  5  ω     69.00 121.00   0.50    0.57    --   39.95 178.00 150.00  104
  6  ω    -36.00  37.00   0.50    0.57    --  -39.95  37.00  16.00  146
  7  ω    -71.00 -27.00   0.50    1.78    --  -94.50  61.00 120.00   88
  8  ω    -44.00 -17.00   0.50    1.78    --  -94.50  45.00 150.00   54
  9  ω    -49.00 -24.00   0.50    1.78    --  -94.50  45.00 120.00   50
 10  ω    -42.00 -17.00   0.50    1.78    --  -94.50  37.00  16.00   50
 11  ω    -44.00 -17.00   0.50    1.78    --  -94.50  45.00-150.00   54
 12  ω    -46.00 -18.00   0.50    1.78    --  -94.50  45.00-180.00   56
 13  ω   -121.00 -11.00   0.50    0.57    --  -39.95 -37.00-139.00  220
 14  ω   -171.00 -74.00   0.50    1.78    --  -94.50 -37.00-139.00  194
 15  ω     80.00 105.00   0.50    1.78    --  110.12 -77.00   0.00   50
 16  ω     38.00  65.00   0.50    1.78    --  110.12 -61.00 -60.00   54
 17  ω     36.00  68.00   0.50    1.78    --  110.12 -61.00 -90.00   64
 18  ω     75.00 106.00   0.50    1.78    --  110.12 -77.00-150.00   62
 19  ω     35.00  69.00   0.50    1.78    --  110.12 -61.00-180.00   68
 20  ω     43.00  71.00   0.50    1.78    --  110.12 -61.00-150.00   56
 21  ω     39.00  64.00   0.50    1.78    --  110.12 -61.00-120.00   50
 22  ω     61.00 106.00   0.50    1.78    --  110.12 -77.00 -90.00   90
 23  ω     35.00  60.00   0.50    1.78    --  110.12 -61.00 150.00   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      -0.0008606000
_diffrn_orient_matrix_UB_12      -0.0915107000
_diffrn_orient_matrix_UB_13      0.0551341000
_diffrn_orient_matrix_UB_21      0.1565133000
_diffrn_orient_matrix_UB_22      0.1624307000
_diffrn_orient_matrix_UB_23      0.0066295000
_diffrn_orient_matrix_UB_31      -0.0759291000
_diffrn_orient_matrix_UB_32      0.3364017000
_diffrn_orient_matrix_UB_33      0.0118224000
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4408
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.258
_diffrn_reflns_theta_min         3.257
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16743
_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    2.145
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0282
_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)+(0.0480P)²+0.3971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1670
_reflns_number_total             1836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           20211230-yf-jm-pt
_cod_database_code               7709749
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H48 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   0.189
_shelx_estimated_absorpt_t_min   0.030
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00H), C00E(H00I)
2.b Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D), C00C(H00E,H00F,H00G)
;
_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 4.597
_oxdiff_exptl_absorpt_empirical_full_min 0.524
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
Pt01 Pt 0.500000 0.000000 0.500000 0.03360(12) Uani 1 2 d S . P . .
S002 S 0.26149(11) 0.2008(3) 0.51227(3) 0.0424(3) Uani 1 1 d . . . . .
S003 S 0.56529(13) 0.3654(3) 0.68595(4) 0.0470(3) Uani 1 1 d . . . . .
N004 N 0.5286(4) 0.1360(10) 0.57116(11) 0.0364(7) Uani 1 1 d . . . . .
N005 N 0.4169(4) 0.2891(10) 0.59752(11) 0.0388(8) Uani 1 1 d . . . . .
N006 N 0.1738(5) 0.4730(9) 0.59648(17) 0.0443(11) Uani 1 1 d . . . . .
N007 N 0.8202(5) 0.0959(14) 0.66513(16) 0.0530(9) Uani 1 1 d . . . . .
C008 C 0.2877(4) 0.3290(11) 0.57255(13) 0.0359(8) Uani 1 1 d . . . . .
C009 C 0.6875(5) 0.1702(12) 0.64604(14) 0.0425(10) Uani 1 1 d . . . . .
C00A C 0.6542(5) 0.0846(13) 0.59520(16) 0.0404(9) Uani 1 1 d . . . . .
H00A H 0.731237 -0.018780 0.577837 0.048 Uiso 1 1 calc R U . . .
C00B C 0.0289(6) 0.5347(13) 0.5723(2) 0.0485(13) Uani 1 1 d . . . . .
H00B H 0.039813 0.709885 0.548480 0.073 Uiso 1 1 calc R U . . .
H00C H -0.043964 0.599980 0.596463 0.073 Uiso 1 1 calc R U . . .
H00D H -0.004755 0.334848 0.556072 0.073 Uiso 1 1 calc R U . . .
C00C C 0.1941(7) 0.5948(16) 0.64640(19) 0.0547(12) Uani 1 1 d . . . . .
H00E H 0.212329 0.409918 0.668143 0.082 Uiso 1 1 calc R U . . .
H00F H 0.104572 0.710717 0.656448 0.082 Uiso 1 1 calc R U . . .
H00G H 0.278682 0.744545 0.647663 0.082 Uiso 1 1 calc R U . . .
C00D C 0.7022(6) 0.3440(16) 0.73071(16) 0.0565(13) Uani 1 1 d . . . . .
H00H H 0.691899 0.422531 0.762750 0.068 Uiso 1 1 calc R U . . .
C00E C 0.8266(6) 0.1976(15) 0.71291(17) 0.0571(13) Uani 1 1 d . . . . .
H00I H 0.912762 0.167234 0.732261 0.068 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 . ?
N004 Pt01 S002 82.75(10) 3_656 3_656 ?
N004 Pt01 S002 97.25(10) . 3_656 ?
N004 Pt01 S002 82.75(10) . . ?
N004 Pt01 S002 97.25(10) 3_656 . ?
N004 Pt01 N004 180.0 3_656 . ?
C008 S002 Pt01 97.25(13) . . ?
C00D S003 C009 88.8(2) . . ?
N005 N004 Pt01 122.3(2) . . ?
C00A N004 Pt01 122.4(3) . . ?
C00A N004 N005 115.3(3) . . ?
C008 N005 N004 114.1(3) . . ?
C008 N006 C00B 121.3(4) . . ?
C008 N006 C00C 120.8(4) . . ?
C00C N006 C00B 117.7(4) . . ?
C009 N007 C00E 109.7(4) . . ?
N005 C008 S002 123.5(3) . . ?
N005 C008 N006 116.9(4) . . ?
N006 C008 S002 119.6(3) . . ?
N007 C009 S003 114.8(3) . . ?
N007 C009 C00A 119.7(4) . . ?
C00A C009 S003 125.6(3) . . ?
N004 C00A C009 127.3(4) . . ?
N004 C00A H00A 116.4 . . ?
C009 C00A H00A 116.4 . . ?
N006 C00B H00B 109.5 . . ?
N006 C00B H00C 109.5 . . ?
N006 C00B H00D 109.5 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
N006 C00C H00E 109.5 . . ?
N006 C00C H00F 109.5 . . ?
N006 C00C H00G 109.5 . . ?
H00E C00C H00F 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?
S003 C00D H00H 124.9 . . ?
C00E C00D S003 110.2(3) . . ?
C00E C00D H00H 124.9 . . ?
N007 C00E H00I 121.7 . . ?
C00D C00E N007 116.6(4) . . ?
C00D C00E H00I 121.7 . . ?
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 2.2867(10) . ?
Pt01 S002 2.2866(10) 3_656 ?
Pt01 N004 2.020(3) 3_656 ?
Pt01 N004 2.020(3) . ?
S002 C008 1.728(4) . ?
S003 C009 1.725(4) . ?
S003 C00D 1.710(5) . ?
N004 N005 1.371(5) . ?
N004 C00A 1.300(6) . ?
N005 C008 1.333(5) . ?
N006 C008 1.335(6) . ?
N006 C00B 1.457(7) . ?
N006 C00C 1.450(7) . ?
N007 C009 1.314(6) . ?
N007 C00E 1.360(6) . ?
C009 C00A 1.450(6) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9600 . ?
C00B H00C 0.9600 . ?
C00B H00D 0.9600 . ?
C00C H00E 0.9600 . ?
C00C H00F 0.9600 . ?
C00C H00G 0.9600 . ?
C00D H00H 0.9300 . ?
C00D C00E 1.342(8) . ?
C00E H00I 0.9300 . ?
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 N005 -1.5(4) . . . . ?
Pt01 S002 C008 N006 179.3(3) . . . . ?
Pt01 N004 N005 C008 2.1(5) . . . . ?
Pt01 N004 C00A C009 -179.9(4) . . . . ?
S003 C009 C00A N004 -0.5(8) . . . . ?
S003 C00D C00E N007 -0.6(7) . . . . ?
N004 N005 C008 S002 0.0(6) . . . . ?
N004 N005 C008 N006 179.2(4) . . . . ?
N005 N004 C00A C009 0.1(7) . . . . ?
N007 C009 C00A N004 179.0(5) . . . . ?
C009 S003 C00D C00E 0.3(5) . . . . ?
C009 N007 C00E C00D 0.6(8) . . . . ?
C00A N004 N005 C008 -177.9(4) . . . . ?
C00B N006 C008 S002 -2.0(6) . . . . ?
C00B N006 C008 N005 178.7(4) . . . . ?
C00C N006 C008 S002 -177.6(4) . . . . ?
C00C N006 C008 N005 3.2(7) . . . . ?
C00D S003 C009 N007 0.0(5) . . . . ?
C00D S003 C009 C00A 179.5(5) . . . . ?
C00E N007 C009 S003 -0.3(6) . . . . ?
C00E N007 C009 C00A -179.9(5) . . . . ?
