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_7062056
_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            'C167 H135 Cl15 F18 Fe4 N4 O18 P8 Pt4 S6 Se4'
_chemical_formula_weight         5119.25
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c5r9m
_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                   20.2575(3)
_cell_length_b                   20.2575(3)
_cell_length_c                   47.4558(10)
_cell_measurement_reflns_used    31232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.0040
_cell_measurement_theta_min      2.6040
_cell_volume                     19474.3(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 for windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'OLEX 1.2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.787
_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     -3.00  48.30   0.38   15.16    --    5.34  19.00 -27.00  135
  2  \w    -21.00  27.26   0.38   15.16    --   -5.03 -99.00 -60.00  127
  3  \w    -39.00  -2.90   0.38   15.16    --   -5.03 100.00 -62.19   95
;
_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      -0.0137807000
_diffrn_orient_matrix_UB_12      -0.0319956000
_diffrn_orient_matrix_UB_13      0.0014196000
_diffrn_orient_matrix_UB_21      0.0315616000
_diffrn_orient_matrix_UB_22      -0.0126975000
_diffrn_orient_matrix_UB_23      0.0035436000
_diffrn_orient_matrix_UB_31      -0.0064146000
_diffrn_orient_matrix_UB_32      0.0062817000
_diffrn_orient_matrix_UB_33      0.0144517000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            45274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.919
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57457
_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    1.746
_exptl_crystal_description       Rhombohedron
_exptl_crystal_F_000             9976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+30.2603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9386
_reflns_number_total             12125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           oMP-4-2180270
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_cell_volume        19474.3(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7062056
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.672
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
011b5a94921594a28e2dbcb29ae4c080d900025322c
;
_diffrn_oxdiff_digest_hkl
;
014d27ac46a28153d3714f24c0653f00b52bbb
;
_shelx_res_checksum              90989
_shelx_fab_checksum              64162