Four-coordinate nickel(ii) and copper(ii) complex based ONO tridentate Schiff base ligands: synthesis, molecular structure, electrochemical, linear and nonlinear properties, and computational study.
Novoa, Néstor; Roisnel, Thierry; Hamon, Paul; Kahlal, Samia; Manzur, Carolina; Ngo, Hoang Minh; Ledoux-Rak, Isabelle; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18019–18037; doi:10.1039/c5dt02822a

data_7036511
_publ_section_title
;
 Four-coordinate nickel(ii) and copper(ii) complex based ONO tridentate
 Schiff base ligands: synthesis, molecular structure, electrochemical,
 linear and nonlinear properties, and computational study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18019
_journal_page_last               18037
_journal_paper_doi               10.1039/c5dt02822a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H22 Cu Fe N2 O2'
_chemical_formula_sum            'C25 H22 Cu Fe N2 O2'
_chemical_formula_weight         501.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.527(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5792(5)
_cell_length_b                   23.0612(13)
_cell_length_c                   23.4845(15)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.95
_cell_measurement_wavelength     0.71073
_cell_volume                     4104.6(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34974
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         34974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+23.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                28210
_reflns_number_total             34974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02822a2.cif
_cod_data_source_block           NN96
_cod_depositor_comments
'Adding full bibliography for 7036507--7036511.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7036511