Synthesis, characterization and biological applications of bismuth(III) complexes with aroylthiourea ligands
de Oliveira, Marcielli Indiara; Chuy, Gabriela Pereira; Vizzotto, Bruno Stefanello; Burrow, Robert Alan; Lang, Ernesto Schulz; dos Santos, Sailer Santos; Inorganica Chimica Acta 512 (2020) 119871–; doi:10.1016/j.ica.2020.119871

data_1564079
_publ_section_title
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 Synthesis, characterization and biological applications of bismuth(III)
 complexes with aroylthiourea ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119871
_journal_paper_doi               10.1016/j.ica.2020.119871
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C72 H78 Bi2 N12 O12 S6,2(C3 H6 O)'
_chemical_formula_sum            'C78 H90 Bi2 N12 O14 S6'
_chemical_formula_weight         2029.93
_chemical_melting_point          433
_chemical_name_common            'bismuth(III) benzoyl-N,N-morpholylthiourea'
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                63.889(2)
_cell_angle_beta                 76.568(2)
_cell_angle_gamma                76.802(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2328(6)
_cell_length_b                   13.2313(7)
_cell_length_c                   14.8528(8)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    297.(2)
_cell_measurement_theta_max      21.3324
_cell_measurement_theta_min      1.6293
_cell_volume                     2077.63(19)
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  vim
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator
'Incoatec Montel two dimensional X ray optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24593
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'
_exptl_absorpt_coefficient_mu    4.449
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2016/2; Bruker, 2016) was used to perform the multi--scan
absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.542
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12754
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.5129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                11623
_reflns_number_total             12754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-512-119871.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1564079