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_7062058
_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_moiety
'C78 H64 Fe2 N2 P4 Pt2 Se2,2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C81 H66 Cl2 F6 Fe2 N2 O6 P4 Pt2 S2 Se2'
_chemical_formula_weight         2196.05
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r8l
_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                 98.2750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8799(2)
_cell_length_b                   16.5012(3)
_cell_length_c                   38.1414(5)
_cell_measurement_reflns_used    36973
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.7760
_cell_measurement_theta_min      2.9580
_cell_volume                     8021.9(2)
_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 for Windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.931
_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    -73.00  23.00   0.50    0.07    --  -47.82  87.00 169.00  192
  2  \w    -18.00  75.00   0.50    0.07    --   47.82 -87.00  52.00  186
  3  \w   -113.00 -86.00   0.50    0.29    --  -86.25  87.00 169.00   54
  4  \w    -74.00 -24.00   0.50    0.29    --  -86.25  87.00 169.00  100
  5  \w   -159.00 -80.00   0.50    0.29    --  -86.25 -87.00  52.00  158
  6  \w    101.00 173.00   0.50    0.29    --  107.74  87.00 169.00  144
  7  \w    -17.00  14.00   0.50    0.07    --   18.00 102.00 156.16   62
  8  \w     -8.00  22.00   0.50    0.07    --   26.00 100.00  36.59   60
  9  \w     14.00  43.00   0.50    0.07    --   42.00  89.00  35.57   58
 10  \w     17.00  43.00   0.50    0.07    --   46.00  90.00 176.86   52
 11  \w     17.00  43.00   0.50    0.07    --   46.00  90.00 -86.81   52
 12  \w   -116.00 -25.00   0.50    0.07    --  -47.82 -77.00 -30.00  182
 13  \w   -122.00 -30.00   0.50    0.07    --  -54.00 -79.00 105.68  184
 14  \w   -126.00 -31.00   0.50    0.07    --  -54.00 -80.00-129.62  190
 15  \w   -154.00 -59.00   0.50    0.29    --  -82.00 -79.00 152.64  190
 16  \w   -151.00 -59.00   0.50    0.29    --  -82.00 -76.00  53.74  184
 17  \w   -158.00 -65.00   0.50    0.29    --  -86.25 -72.00 121.86  186
 18  \w   -159.00 -64.00   0.50    0.29    --  -86.25 -77.00-115.25  190
 19  \w   -159.00 -64.00   0.50    0.29    --  -86.25 -75.00 -25.81  190
 20  \w   -159.00 -63.00   0.50    0.29    --  -86.25 -77.00  90.00  192
 21  \w   -159.00 -65.00   0.50    0.29    --  -86.25 -74.00-157.49  188
 22  \w   -159.00 -64.00   0.50    0.29    --  -86.25 -77.00 -77.00  190
 23  \w   -159.00 -65.00   0.50    0.29    --  -86.25 -74.00  19.99  188
 24  \w   -158.00 -63.00   0.50    0.29    --  -86.25 -80.00 -42.56  190
 25  \w   -159.00 -64.00   0.50    0.29    --  -86.25 -78.00 177.86  190
 26  \w     35.00 106.00   0.50    0.29    --  107.74 -99.00   0.00  142
 27  \w     35.00  66.00   0.50    0.29    --  107.74 -57.00-180.00   62
 28  \w     36.00 106.00   0.50    0.29    --  107.74 -99.00 -60.00  140
 29  \w     35.00 111.00   0.50    0.29    --  107.74-125.00 -60.00  152
 30  \w     35.00 111.00   0.50    0.29    --  107.74-125.00-150.00  152
 31  \w     58.00 135.00   0.50    0.29    --  107.74 -87.00  52.00  154
;
_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      -0.0745626000
_diffrn_orient_matrix_UB_12      0.0702297000
_diffrn_orient_matrix_UB_13      -0.0129284000
_diffrn_orient_matrix_UB_21      0.0386145000
_diffrn_orient_matrix_UB_22      0.0473792000
_diffrn_orient_matrix_UB_23      0.0342137000
_diffrn_orient_matrix_UB_31      0.0869400000
_diffrn_orient_matrix_UB_32      0.0392324000
_diffrn_orient_matrix_UB_33      -0.0181167000
_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  0.1243
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            129978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.040
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45037
_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    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.000049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.9258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12041
_reflns_number_total             15811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-19-2180269
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062058
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.884
_oxdiff_exptl_absorpt_empirical_full_min 0.429
_oxdiff_exptl_absorpt_empirical_full_max 2.038
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
012ab633e62a60bc7b68a7f3c1877b5285000647bde
;
_diffrn_oxdiff_digest_hkl
;
0116d101be9ae1c51f4e80d1b9dc4c08212116
;
_shelx_res_checksum              30725