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_7062866
_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          'C35 H31 Cd Cl N6 O4'
_chemical_formula_moiety         'C33 H28 Cd Cl N5 O4, C2 H3 N'
_chemical_formula_sum            'C35 H31 Cd Cl N6 O4'
_chemical_formula_weight         747.51
_chemical_name_systematic
;
2-Amino-1-benzylpyridin-1-ium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 95.262(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5644(14)
_cell_length_b                   9.4204(9)
_cell_length_c                   26.700(2)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.294
_cell_volume                     3397.4(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 7.66
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18149
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.649
_diffrn_reflns_theta_min         2.294
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_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    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.085
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0489P)^2^+1.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5313
_reflns_number_total             7880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3nj04131j2.cif
_cod_data_source_block           plbcdqau
_cod_depositor_comments
'Adding full bibliography for 7062865--7062866.cif.'
_cod_original_cell_volume        3397.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062866
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              54009