Synthesis, characterization, Crystal structure Electrochemical, Solvatochromic and Biological investigation of Novel N4 and N3 type Cu(II) Schiff base complexes
Azary, Akbar; Bezaatpour, Abolfazl; Zahri, Saber; Amiri, Mandana; New J. Chem. 41 (2017) 12554–12561; doi:10.1039/C7NJ02187A

data_7056606
_publ_section_title
;
 Synthesis, characterization, Crystal structure Electrochemical,
 Solvatochromic and Biological investigation of Novel N4 and N3 type
 Cu(II) Schiff base complexes
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12554
_journal_page_last               12561
_journal_paper_doi               10.1039/C7NJ02187A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C20 H19 Cu N5 O6'
_chemical_formula_weight         488.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-11T19:03:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3600(19)
_cell_length_b                   23.494(5)
_cell_length_c                   9.6076(19)
_cell_measurement_reflns_used    6003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.73
_cell_volume                     2093.1(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         1.734
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                1475
_reflns_number_total             3682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02187a2.cif
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7056606
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.915