Cytotoxic and antimicrobial effects of indium(iii) complexes with 2-acetylpyridine-derived thiosemicarbazones.
Oliveira, Alexandre A.; Perdigão, Gabriele M C; Rodrigues, Luana E.; da Silva, Jeferson G.; Souza-Fagundes, Elaine M; Takahashi, Jacqueline A.; Rocha, Willian R.; Beraldo, Heloisa; Dalton transactions (Cambridge, England : 2003) 46 (2017) 918–932; doi:10.1039/c6dt03657k

data_7041404
_publ_section_title
;
 Cytotoxic and antimicrobial effects of indium(iii) complexes with
 2-acetylpyridine-derived thiosemicarbazones.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              918
_journal_page_last               932
_journal_paper_doi               10.1039/c6dt03657k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C16 H18 Cl2 I In N4 O S2, 0.59 (C3 H6 O), 0.41 (C2 H6 O S)'
_chemical_formula_sum            'C18.59 H24 Cl2 I In N4 O2 S2.41'
_chemical_formula_weight         725.29
_chemical_name_systematic
'dichloro-(O-dimethyl sulfoxide)(N(4)-para-iodophenyl-2-acetylpyridinethiosemicarbazonato)Indium(III) dimethyl sulfoxide and acetone solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-19 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.906(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6115(5)
_cell_length_b                   13.0330(5)
_cell_length_c                   15.7258(7)
_cell_measurement_reflns_used    12183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4712
_cell_measurement_theta_min      1.8996
_cell_volume                     2538.10(18)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34 (release 07-07-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34 (release 07-07-2010 CrysAlis171 .NET)
(compiled Jul  7 2010,16:04:54)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34 (release 07-07-2010 CrysAlis171 .NET)
(compiled Jul  7 2010,16:04:54)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22210
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.903
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  0.5955
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34 (release 07-07-2010 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/DMSO (9:1)'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0356P)^2^+16.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4373
_reflns_number_total             5203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03657k2.cif
_cod_data_source_block           1503489
_cod_depositor_comments
'Adding full bibliography for 7041401--7041404.cif.'
_cod_database_code               7041404
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.601
_shelx_res_checksum              65597