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_7062053
_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
'C62 H56 N2 P4 Pt2 Se2, 2(C24 H20 B), 4(C H2 Cl2)'
_chemical_formula_sum            'C114 H104 B2 Cl8 N2 P4 Pt2 Se2'
_chemical_formula_weight         2479.19
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2c5rbn
_audit_creation_date             2022-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                86.121(2)
_cell_angle_beta                 72.408(2)
_cell_angle_gamma                84.689(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5598(19)
_cell_length_b                   15.143(2)
_cell_length_c                   15.801(3)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.387
_cell_measurement_theta_min      2.251
_cell_volume                     2623.0(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'xt,xs (Bruker, 2013)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48295
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         1.853
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.7411.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.091
_refine_diff_density_min         -2.668
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0225P)^2^+11.4075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10049
_reflns_number_total             11874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03931a2.cif
_cod_data_source_block           sd45
_cod_depositor_comments
'Adding full bibliography for 7062053--7062058.cif.'
_cod_original_cell_volume        2622.9(7)
_cod_database_code               7062053
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6S-C4S \\sim Cl6T-C4T \\sim Cl5S-C4S \\sim Cl5T-C4T
 with sigma of 0.005
 Cl5S-Cl6S \\sim Cl5T-Cl6T
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6S) = Uanis(Cl6T) = Uanis(Cl5T) = Uanis(Cl5S) = Uanis(C4S) = Uanis(C4T)
4. Others
 Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(Cl5T)=Sof(Cl6T)=1-FVAR(1)
 Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(Cl5S)=Sof(Cl6S)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C1S(H1SA,H1SB), C4S(H4SA,H4SB), C4T(H4TA,H4TB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88799
_shelx_fab_checksum              50158
_olex2_submission_special_instructions 'No special instructions were received'