In vitro cytotoxicity and antibacterial activity of [Pd(AMTTO)(PPh3)2]: a novel promising palladium(ii) complex
Goudarzi, Atousa; Ghassemzadeh, Mitra; Saeidifar, Maryam; Aghapoor, Kioumars; Mohsenzadeh, Farshid; Neumüller, Bernhard; New Journal of Chemistry 46 (2022) 3026–3034; doi:10.1039/D1NJ05545C

data_7061249
_publ_section_title
;
 &#x000D; In vitro cytotoxicity and antibacterial activity of
 [Pd(AMTTO)(PPh3)2]: a novel promising palladium(ii) complex
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3026
_journal_page_last               3034
_journal_paper_doi               10.1039/D1NJ05545C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H34 N4 O P2 Pd S'
_chemical_formula_sum            'C40 H34 N4 O P2 Pd S'
_chemical_formula_weight         787.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-12 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.06(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.087(1)
_cell_length_b                   19.325(1)
_cell_length_c                   18.562(1)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.1
_cell_volume                     3613.2(4)
_computing_cell_refinement       'IPDS 2T (Stoe)'
_computing_data_collection       'IPDS 2T (Stoe)'
_computing_data_reduction        'IPDS 2T (Stoe)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'IPDS 2T (Stoe)'
_diffrn_measurement_method       'IPDS 2T (Stoe)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.883
_diffrn_reflns_theta_min         2.022
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       'small rods'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6056
_reflns_number_total             7005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05545c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061249
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              54114