Zn(ii) and Cd(ii) pincer complexes bearing meta alkylated pyridinium amidates; synthesis & preliminary anticancer studies
Masood, Sara; Babar, Usman Munir; Chaudhry, Gul-e-Saba; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Zafar, M. Naveed; New Journal of Chemistry 47 (2023) 21845–21853; doi:10.1039/D3NJ04131J

data_7062865
_publ_section_title
;
 Zn(ii) and Cd(ii) pincer complexes bearing meta alkylated pyridinium
 amidates; synthesis &amp; preliminary anticancer studies
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21845
_journal_page_last               21853
_journal_paper_doi               10.1039/D3NJ04131J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_iupac          'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_moiety         '2(C31 H25 Cl2 N5 O2 Zn), H2 O'
_chemical_formula_sum            'C62 H52 Cl4 N10 O5 Zn2'
_chemical_formula_weight         1289.67
_chemical_name_systematic
;
[3,5-bis(1-benzylpyridin-1-ium-3-yl)-2,6-dioxo-4-(\l^2^-chloranidyl)-3,5,11
\l^4^-triaza-4-zincatricyclo[5.3.1.0^4^,^11^]undeca-1(11),7,9-trien-4-yl]-
\l^2^-chloranide hydrate

or

[1-benzyl-3-{6-[(1-benzylpyridin-1-ium-3-yl)carbamoyl]pyridine-2-amido}pyridin
-1-ium]  zinc(ii) dichloride hydrate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-05-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                107.064(5)
_cell_angle_beta                 101.287(5)
_cell_angle_gamma                99.980(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1405(14)
_cell_length_b                   13.016(2)
_cell_length_c                   13.591(3)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.611
_cell_measurement_theta_min      2.478
_cell_volume                     1469.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.67
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15334
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.478
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.089
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0812P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                3603
_reflns_number_total             6557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3nj04131j2.cif
_cod_data_source_block           SJA02qau
_cod_depositor_comments
'Adding full bibliography for 7062865--7062866.cif.'
_cod_original_cell_volume        1469.2(4)
_cod_database_code               7062865
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              89861