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_7713440
_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_sum            'C20 H28 Cl2 N4 O10 Zn'
_chemical_formula_weight         620.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.744(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7236(8)
_cell_length_b                   7.8448(6)
_cell_length_c                   15.7025(12)
_cell_measurement_reflns_used    20106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.165
_cell_measurement_theta_min      1.912
_cell_volume                     1311.82(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.885
_exptl_transmission_factor_min   0.748
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0621
_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^)+(0.1166P)^2^+2.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2549
_reflns_number_total             2910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01901b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7713440
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              55737