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_7716863
_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_sum            'C31 H32 B Cl7 N3 O2 P Pt S'
_chemical_formula_weight         995.67
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.523(3)
_cell_angle_beta                 102.812(4)
_cell_angle_gamma                93.106(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9176(10)
_cell_length_b                   13.5362(11)
_cell_length_c                   13.8789(12)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.578
_cell_measurement_theta_min      2.522
_cell_volume                     1866.6(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         2.522
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.557
_refine_diff_density_min         -3.099
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+30.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9441
_reflns_number_total             11479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01490a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7716863--7716864.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H64 B2 Cl14 N6 O4 P2 Pt2 S2'
_cod_original_formula_weight         1991.35
_cod_original_formula_units_Z            1
_cod_database_code               7716863
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              93148
_shelx_hkl_checksum              30258