In(III) complexes of sulfonyldithiocarbimates as selective antineoplasic agents against human colorectal adenocarcinoma.
Carvalho, Lucas Raposo; de Souza Bozzi, Aline; Faria, Wanessa Maria Alves; Venturelli, Lucas Gil; Esteves, Túlio Duque; Duarte, Sâmia Sousa; de Souza, Ramon Ramos Marques; Castro, Isione Oliveira; Filho, Eclair Venturini; Diniz, Renata; Sobral, Marianna Vieira; Rocha, Willian Ricardo; Tavares, Eder do Couto; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11207–11224; doi:10.1039/d5dt00868a

data_7718973
_publ_section_title
;
 In(III) complexes of sulfonyldithiocarbimates as selective antineoplasic
 agents against human colorectal adenocarcinoma.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11207
_journal_page_last               11224
_journal_paper_doi               10.1039/d5dt00868a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C8 H9 K N O3 S2'
_chemical_formula_sum            'C8 H9 K N O3 S2'
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_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-21T15:04:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   8.88690(10)
_cell_length_c                   23.2030(2)
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_cell_measurement_temperature    300.15
_cell_measurement_theta_max      78.647
_cell_measurement_theta_min      3.768
_cell_volume                     2306.09(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
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_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      -0.0802285
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_diffrn_orient_matrix_UB_22      0.0195887
_diffrn_orient_matrix_UB_23      0.0658295
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_diffrn_orient_matrix_UB_33      -0.008225
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.286
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
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_exptl_crystal_size_mid          0.12
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+1.5574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0
_reflns_number_gt                2388
_reflns_number_total             2520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00868a2.cif
_cod_data_source_block           bg50-s5
_cod_depositor_comments          'Adding full bibliography for 7718973.cif.'
_cod_database_code               7718973
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.667
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              7240
_shelx_hkl_checksum              25298
_olex2_submission_special_instructions 'No special instructions were received'