Facile synthesis of novel NNO tethered copper(II) complexes: Characterization details, theoretical studies, promising enzyme-like activities and bio-molecular interactions
Mondal, Tapan Kumar; Mandal, Subrata; Naskar, Rahul; Mondal, Apurba Sau; Bera, Biswajit; Dalton Transactions  (2023) –; doi:10.1039/D2DT04170G

data_7712697
_publ_section_title
;
 Facile synthesis of novel NNO tethered copper(II) complexes:
 Characterization details, theoretical studies, promising enzyme-like
 activities and bio-molecular interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04170G
_journal_year                    2023
_chemical_formula_sum            'C25 H27 Cu N3 O S'
_chemical_formula_weight         481.09
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-29 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                86.302(3)
_cell_angle_beta                 89.149(3)
_cell_angle_gamma                73.635(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6554(6)
_cell_length_b                   10.5705(8)
_cell_length_c                   17.5161(15)
_cell_measurement_reflns_used    12452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.25
_cell_volume                     1179.88(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega/phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37591
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.012
_diffrn_source                   'fine-focuse sealed tube'
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0538P)^2^+0.6683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04170g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7712697
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              78192
_shelx_hkl_checksum              68667