Anion directed structural tuning of azomethine derived two Zn2±complexes with optoelectronic recognition of Cu2+ from aqueous medium with Anti-cancer activities: Expedition from micromolar to femtomolar sensitivity with DFT revelation
Pandit, Nithun Ranjan; Bej, Sourav; Das, Riyanka; Ghosal, Nirajan; Mondal, Ananya; Pal, Ranjana; Ghosh, Meenakshi; Banerjee, Priyabrata; Biswas, Biplab; Dalton Transactions  (2023) –; doi:10.1039/D3DT01901B

data_7713439
_publ_section_title
;
 Anion directed structural tuning of azomethine derived two Zn2+-complexes
 with optoelectronic recognition of Cu2+ from aqueous medium with
 Anti-cancer activities: Expedition from micromolar to femtomolar
 sensitivity with DFT revelation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01901B
_journal_year                    2023
_chemical_formula_moiety         'C12 H16 N5 O3 Zn'
_chemical_formula_sum            'C12 H16 N5 O3 Zn'
_chemical_formula_weight         343.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.508(7)
_cell_length_b                   9.719(7)
_cell_length_c                   16.852(13)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.41
_cell_volume                     1557(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1766
_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10775
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.419
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0867
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1730
_reflns_number_total             2736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01901b2.cif
_cod_data_source_block           shelx
_cod_database_code               7713439
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              12967