Anticancer activity of Pt-selenolate metallacycles
Pal, M. K.; Majumdar, A. G.; Vivekananda, K. V.; Wadawale, A. P.; Subramanian, M.; Bhuvanesh, N.; Dey, S.; New Journal of Chemistry 46 (2022) 23198–23212; doi:10.1039/D2NJ03931A

data_7062054
_publ_section_title
;
 Anticancer activity of Pt-selenolate metallacycles
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23198
_journal_page_last               23212
_journal_paper_doi               10.1039/D2NJ03931A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C45 H37 Cl3 Fe N2 P2 Pt S2'
_chemical_formula_weight         1089.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r5h
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.9050(10)
_cell_angle_beta                 76.9550(10)
_cell_angle_gamma                80.5420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.91430(10)
_cell_length_b                   12.5170(2)
_cell_length_c                   18.0875(3)
_cell_measurement_reflns_used    22112
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.1680
_cell_measurement_theta_min      2.6270
_cell_volume                     2151.38(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP 3.0 for windows'
_computing_publication_material  WinGx-2020.1
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution
'Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -28.00  22.00   0.40    0.25    --  -48.17  22.00 -43.00  125
  2  \w    -25.00  25.00   0.40    0.25    --  -48.17  19.00  90.00  125
  3  \w    -55.00 -25.00   0.40    0.25    --  -48.17 -77.00  60.00   75
  4  \w    -85.00 -47.00   0.40    0.25    --  -48.17 -22.00 150.00   95
  5  \w    -91.00 -65.00   0.40    1.00    --  -86.25 -77.00 120.00   65
  6  \w    -90.00 -62.00   0.40    1.00    --  -86.25 -79.00 109.47   70
  7  \w    -89.00 -63.00   0.40    1.00    --  -86.25 -77.00  60.00   65
  8  \w    -89.00 -64.20   0.40    1.00    --  -86.25 -76.00  18.26   62
  9  \w    -89.00 -63.00   0.40    1.00    --  -86.25 -77.00  30.00   65
 10  \w    -93.00 -67.00   0.40    1.00    --  -86.25 -67.00  27.00   65
 11  \w    -97.00 -61.80   0.40    1.00    --  -86.25 -80.00  83.63   88
 12  \w   -104.00 -78.00   0.40    0.25    --  -48.17 -77.00  60.00   65
 13  \w   -112.20 -63.00   0.40    1.00    --  -86.25 -77.00   0.00  123
 14  \w   -106.00 -68.80   0.40    1.00    --  -86.25 -70.00  42.09   93
 15  \w    -94.00 -64.00   0.40    1.00    --  -86.25 -75.00  65.03   75
 16  \w   -103.00 -67.80   0.40    1.00    --  -86.25 -69.00 115.34   88
 17  \w    -99.00 -63.00   0.40    1.00    --  -86.25 -77.00  97.12   90
 18  \w   -106.00 -64.00   0.40    1.00    --  -86.25 -77.00   9.47  105
 19  \w   -110.20 -63.00   0.40    1.00    --  -86.25 -77.00  90.00  118
 20  \w   -118.00 -80.00   0.40    1.00    --  -86.25 -22.00 150.00   95
 21  \w   -123.00 -87.00   0.40    0.25    --  -48.17 -22.00 150.00   90
 22  \w   -130.00 -92.00   0.40    1.00    --  -86.25 -57.00 120.00   95
 23  \w   -130.00-104.00   0.40    1.00    --  -86.25 -80.00  83.63   65
 24  \w   -138.00-110.80   0.40    1.00    --  -86.25 -69.00 115.34   68
 25  \w   -153.00-109.00   0.40    1.00    --  -86.25 -76.00  18.26  110
 26  \w   -153.00-119.00   0.40    1.00    --  -86.25 -77.00   0.00   85
 27  \w    -55.00 -23.00   0.40    1.00    --  -86.25  57.00 120.00   80
 28  \w    -64.00 -24.00   0.40    1.00    --  -86.25  57.00  60.00  100
 29  \w     46.00  72.00   0.40    0.25    --   48.17  37.00  60.00   65
 30  \w     35.00 107.00   0.40    0.25    --   48.17  57.00 120.00  180
 31  \w     38.00  92.00   0.40    0.25    --   48.17  37.00   0.00  135
 32  \w     51.00  80.20   0.40    0.25    --   48.17  22.00 -43.00   73
 33  \w     28.00  70.00   0.40    0.25    --   48.17  77.00  30.00  105
 34  \w    139.00 177.00   0.40    1.00    --  107.39  22.00 -43.00   95
 35  \w    149.00 174.20   0.40    1.00    --  107.39  77.00 -60.00   63
 36  \w     96.00 127.20   0.40    1.00    --  107.39  22.00 -43.00   78
 37  \w     92.00 164.00   0.40    1.00    --  107.39  77.00  30.00  180
 38  \w     97.00 122.20   0.40    1.00    --  107.39  77.00 -60.00   63
 39  \w     93.00 163.00   0.40    1.00    --  107.39  77.00   0.00  175
 40  \w     98.00 171.20   0.40    1.00    --  107.39  57.00  90.00  183
 41  \w     67.00 105.00   0.40    1.00    --  107.39 -99.00   0.00   95
 42  \w     67.00 102.20   0.40    1.00    --  107.39-125.00  90.00   88
 43  \w     35.00  65.00   0.40    1.00    --  107.39 -57.00  90.00   75
 44  \w     36.00  91.20   0.40    1.00    --  107.39 -99.00  90.00  138
 45  \w     38.00  64.00   0.40    1.00    --  107.39 -57.00   0.00   65
 46  \w     35.00  61.00   0.40    1.00    --  107.39 -57.00 -60.00   65
 47  \w     36.00  62.80   0.40    1.00    --  107.39 -57.00-120.00   67
 48  \w     35.00  65.00   0.40    1.00    --  107.39 -57.00-150.00   75
 49  \w     37.00  87.00   0.40    1.00    --  107.39 -77.00-150.00  125
 50  \w     39.00  94.20   0.40    1.00    --  107.39 -99.00-150.00  138
 51  \w     68.00  93.20   0.40    0.25    --   48.17-125.00 -90.00   63
 52  \w     37.00  93.00   0.40    1.00    --  107.39-125.00 -30.00  140
 53  \w     38.00  62.80   0.40    1.00    --  107.39 -57.00 -30.00   62
 54  \w     35.00  64.20   0.40    1.00    --  107.39 -99.00   0.00   73
 55  \w     -7.00  26.20   0.40    0.25    --   48.17 -22.00 150.00   83
 56  \w     95.00 146.20   0.40    1.00    --  107.39  57.00-180.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775536000
_diffrn_orient_matrix_UB_12      -0.0245723000
_diffrn_orient_matrix_UB_13      -0.0376508000
_diffrn_orient_matrix_UB_21      0.0303320000
_diffrn_orient_matrix_UB_22      -0.0318545000
_diffrn_orient_matrix_UB_23      -0.0708420000
_diffrn_orient_matrix_UB_31      0.0070937000
_diffrn_orient_matrix_UB_32      -0.1319830000
_diffrn_orient_matrix_UB_33      0.0240781000
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41553
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.036
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10798
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9262
_reflns_number_total             10798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-14Mo1-platon_sq-2180266
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_database_code               7062054
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.382
_shelx_estimated_absorpt_t_max   0.587
_oxdiff_exptl_absorpt_empirical_full_min 0.547
_oxdiff_exptl_absorpt_empirical_full_max 1.825
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
017f79c41b087d28ec2c950408cd0a396200959c9ae
;
_diffrn_oxdiff_digest_hkl
;
012ab3b14930af34a3a87ad874fb38c250324d
;
_shelx_res_checksum              10307
_shelx_fab_checksum              17046