Photoactive PtII and PdII complexes of N,N-diethyl-N′-3,4,5-trimethoxybenzoylthiourea: synthesis, crystal structures, DFT and cytotoxicity studies
Nkabyo, H. A.; Oyenihi, O. R.; Olaoye, O.; Sikiti, P.; Bosman, G. W.; Luckay, R. C.; New Journal of Chemistry 45 (2021) 14703–14712; doi:10.1039/D1NJ02320A

data_7060819
_publ_section_title
;
 Photoactive PtII and PdII complexes of
 N,N-diethyl-N&#x2032;-3,4,5-trimethoxybenzoylthiourea: synthesis, crystal
 structures, DFT and cytotoxicity studies
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14703
_journal_page_last               14712
_journal_paper_doi               10.1039/D1NJ02320A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C30 H42 N4 O8 Pt S2'
_chemical_formula_sum            'C30 H42 N4 O8 Pt S2'
_chemical_formula_weight         845.88
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.7690(10)
_cell_angle_beta                 85.716(2)
_cell_angle_gamma                79.422(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7345(4)
_cell_length_b                   8.4242(4)
_cell_length_c                   12.8464(6)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.7
_cell_volume                     820.47(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17291
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.626
_diffrn_reflns_theta_min         2.687
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.131
_refine_diff_density_max         2.530
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0241P)^2^+1.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3440
_reflns_number_total             3440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02320a2.cif
_cod_data_source_block           C_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060818--7060819.cif.'
_cod_database_code               7060819
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.558
_shelx_res_checksum              10602