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_7062057
_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            'C165 H133 Cl9 F18 Fe4 N4 O18 P8 Pt4 S10'
_chemical_formula_weight         4692.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r7k
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9324(4)
_cell_length_b                   19.9324(4)
_cell_length_c                   47.0921(19)
_cell_measurement_reflns_used    12790
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.1060
_cell_measurement_theta_min      3.5850
_cell_volume                     18709.7(9)
_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-2021.3
_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 0.993
_diffrn_measured_fraction_theta_max 0.942
_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    -19.00   8.00   0.50    3.00    --  -47.82  19.00-120.00   54
  2  \w    -41.00 -14.00   0.50   10.00    --  -86.25  37.00-120.00   54
  3  \w    -40.00 -15.00   0.50   10.00    --  -86.25  37.00  55.00   50
  4  \w    -66.00 -41.00   0.50   10.00    --  -86.25  57.00  90.00   50
  5  \w   -158.00 -98.00   0.50   10.00    --  -86.25-103.00  50.00  120
  6  \w   -118.00 -73.00   0.50    3.00    --  -47.82-125.00 -60.00   90
  7  \w   -119.00 -74.00   0.50    3.00    --  -47.82-125.00  90.00   90
  8  \w     40.00  66.00   0.50   10.00    --  107.74 -57.00  30.00   52
  9  \w     35.00  60.00   0.50   10.00    --  107.74 -57.00  60.00   50
 10  \w     35.00  60.00   0.50   10.00    --  107.74 -57.00 150.00   50
 11  \w    105.00 178.00   0.50   10.00    --  107.74  37.00  55.00  146
 12  \w    107.00 177.00   0.50   10.00    --  107.74  93.00-105.00  140
 13  \w     35.00  66.00   0.50   10.00    --  107.74 -57.00-150.00   62
 14  \w     36.00  61.00   0.50   10.00    --  107.74 -57.00-120.00   50
;
_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      0.0359675000
_diffrn_orient_matrix_UB_12      0.0153701000
_diffrn_orient_matrix_UB_13      -0.0282257000
_diffrn_orient_matrix_UB_21      -0.0123852000
_diffrn_orient_matrix_UB_22      -0.0726790000
_diffrn_orient_matrix_UB_23      -0.0099770000
_diffrn_orient_matrix_UB_31      -0.0671572000
_diffrn_orient_matrix_UB_32      0.0214102000
_diffrn_orient_matrix_UB_33      -0.0132797000
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            33113
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.086
_diffrn_reflns_theta_min         3.584
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30922
_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    1.666
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0990P)^2^+50.5738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7102
_reflns_number_total             9333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-12bcu-platon_sq-218068
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_cell_volume        18709.7(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7062057
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.396
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_oxdiff_exptl_absorpt_empirical_full_max 2.924
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01dab6826d3a60aff13a4d947487db63580002616da
;
_diffrn_oxdiff_digest_hkl
;
016b15676806bbf6ee98f6e3f17004fc29d7ab
;
_shelx_res_checksum              13742
_shelx_fab_checksum              86758