Neutron activation of In(III) complexes with thiosemicarbazones leads to the production of potential radiopharmaceuticals for the treatment of breast cancer
Oliveira, Alexandre Almeida; Franco, Lucas Lopardi; Dos Santos, Raquel Gouvea; Perdigão, Gabriele de Matos Cardoso; Da Silva, Jeferson G.; Souza-Fagundes, Elaine; Beraldo, Heloisa; New J. Chem. 41 (2017) 9041–9050; doi:10.1039/C7NJ01547J

data_7056434
_publ_section_title
;
 Neutron activation of In(III) complexes with thiosemicarbazones leads to
 the production of potential radiopharmaceuticals for the treatment of
 breast cancer
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              9041
_journal_page_last               9050
_journal_paper_doi               10.1039/C7NJ01547J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety
'C28 H24 Cl2 In N8 S2, N O3, C H4 O, C H3 O, O H2'
_chemical_formula_sum            'C30 H34 Cl2 In N9 O6 S2'
_chemical_formula_weight         866.50
_chemical_name_systematic
'bis(N(4)-ortho-chlorophenyl-2-acetylpyridinethiosemicarbazonato)Indium(III)nitrate methanol and water solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                65.447(2)
_cell_angle_beta                 78.817(2)
_cell_angle_gamma                76.648(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6000(2)
_cell_length_b                   12.5286(3)
_cell_length_c                   14.5861(3)
_cell_measurement_reflns_used    24963
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.3340
_cell_volume                     1703.76(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'Slow evaporation of the mother liquor.'
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.451
_exptl_crystal_size_min          0.192
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0369P)^2^+5.5982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6322
_reflns_number_total             6976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01547j2.cif
_cod_data_source_block           In2Ac4oClPhNO3
_cod_database_code               7056434
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.615
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              99430