Synthesis, spectral characterization, and catalytic efficiency of aroylhydrazone-based Cu(ii) complexes
Nishana, Lahinakillathu; Sakthivel, Ayyamperumal; Kurup, M. R. Prathapachandra; Damodaran, Krishna K.; Kulandaisamy, Antonysamy; Maheswaran, Sithambaresan; New Journal of Chemistry 47 (2023) 20626–20641; doi:10.1039/D3NJ03603K

data_7062899
_publ_section_title
;
 Synthesis, spectral characterization, and catalytic efficiency of
 aroylhydrazone-based Cu(ii) complexes
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20626
_journal_page_last               20641
_journal_paper_doi               10.1039/D3NJ03603K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C14 H15 Cu N5 O6'
_chemical_formula_sum            'C14 H15 Cu N5 O6'
_chemical_formula_weight         412.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0655(7)
_cell_length_b                   25.257(3)
_cell_length_c                   9.6732(10)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      30.624
_cell_measurement_theta_min      2.920
_cell_volume                     1704.5(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.661
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0429P)^2^+0.6742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4663
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03603k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062899
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              57829