Effect of mono- and dinuclear thiosemicarbazone platinacycles in the proliferation of a colorectal carcinoma cell line.
Reigosa-Chamorro, Francisco; Cordeiro, Sandra; Pereira, M. Teresa; Filipe, Beatriz; Baptista, Pedro V.; Fernandes, Alexandra R.; Vila, José M; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17803–17818; doi:10.1039/d4dt01490a

data_7716864
_publ_section_title
;
 Effect of mono- and dinuclear thiosemicarbazone platinacycles in the
 proliferation of a colorectal carcinoma cell line.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17803
_journal_page_last               17818
_journal_paper_doi               10.1039/d4dt01490a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C40 H50 B4 N12 O8 Pt4 S4, 2(H2 O), 2(O), 2(C3 O)'
_chemical_formula_sum            'C46 H54 B4 N12 O14 Pt4 S4'
_chemical_formula_weight         1967.014
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2c'
_space_group_name_H-M_alt        'P c a n'
_symmetry_Int_Tables_number      60
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9082(5)
_cell_length_b                   19.3315(8)
_cell_length_c                   20.7555(8)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.974
_cell_measurement_theta_min      2.613
_cell_volume                     5981.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            288917
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.61
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    9.534
_exptl_absorpt_correction_T_max  0.4665
_exptl_absorpt_correction_T_min  0.2657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.5696.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3737.091
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.0794
_refine_diff_density_min         -1.6390
_refine_diff_density_rms         0.2576
_refine_ls_d_res_high            0.7476
_refine_ls_d_res_low             7.7943
_refine_ls_goodness_of_fit_ref   1.1332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1332
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          -0.0430
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+50.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5784
_reflns_number_total             7476
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01490a2.cif
_cod_data_source_block           19VAA020_0m
_cod_depositor_comments
'Adding full bibliography for 7716863--7716864.cif.'
_cod_original_sg_symbol_Hall     '-P 2n 2ab (y,-x,z)'
_cod_database_code               7716864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C17(H17), C19(H19), C22(H22), N24(H24), C10(H10), C0aa(H0aa),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C28(H28a,H28b,H28c), C5(H5a,H5b,H5c)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O6(H6a), O0aa(H0ab)
;
_olex2_submission_special_instructions 'No special instructions were received'