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_7060818
_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 Pd S2'
_chemical_formula_sum            'C30 H42 N4 O8 Pd S2'
_chemical_formula_weight         757.19
_chemical_melting_point          214.0(10)
_chemical_name_systematic
trans-bis(N,N-diethyl-N?-(3,4,5-trimethoxybenzoyl)thioureato-S,O)-palladium(II)
_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
;
2020-01-04 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.463(2)
_cell_angle_beta                 85.447(2)
_cell_angle_gamma                79.772(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7250(5)
_cell_length_b                   8.4230(5)
_cell_length_c                   12.8460(7)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.23
_cell_volume                     819.97(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32625
_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         28.714
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurement'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      1.473
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       rod
_exptl_crystal_F_000             392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetoitrile'
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.884
_exptl_transmission_factor_min   0.821
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3884
_reflns_number_total             4245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02320a2.cif
_cod_data_source_block           C
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value '213-215' was changed to
'214.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060818--7060819.cif.
;
_cod_database_code               7060818
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17667