Synthesis, structural characterisation, and anticancer potential of mono and dinuclear Pd(II) complexes of <i>N</i>-(2-pyridyl)thiourea.
Pandey, Shivendra Kumar; Kumar, Sandeep; Singh, Swati; Patel, Anand Kumar; Gond, Mannu Kumar; Acharya, Arbind; Bharty, Manoj Kumar; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1139–1149; doi:10.1039/d4dt02614d

data_7717535
_publ_section_title
;
 Synthesis, structural characterisation, and anticancer potential of mono
 and dinuclear Pd(II) complexes of <i>N</i>-(2-pyridyl)thiourea.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1139
_journal_page_last               1149
_journal_paper_doi               10.1039/d4dt02614d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C8 H11 N3 S'
_chemical_formula_sum            'C8 H11 N3 S'
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_audit_update_record
;
2024-09-12 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
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_cell_length_c                   8.4121(14)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      6.1350
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_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
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_exptl_crystal_size_min          0.12
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1709
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_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1122
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.3020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1256
_reflns_number_total             1709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02614d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7717535--7717537.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C16 H22 N6 S2'
_cod_original_formula_sum        'C16 H22 N6 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     362.51
_cod_database_code               7717535
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6809
_shelx_hkl_checksum              85264