Redox-switching of ternary Ni(ii) and Cu(ii) complexes: synthesis, experimental and theoretical studies along with second-order nonlinear optical properties
Novoa, Néstor; Manzur, Carolina; Roisnel, Thierry; Dorcet, Vincent; Cabon, Nolwenn; Robin-Le Guen, Françoise; Ledoux-Rak, Isabelle; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René; New Journal of Chemistry 43 (2019) 10468–; doi:10.1039/C9NJ01774G

data_7058467
_publ_section_title
;
 Redox-switching of ternary Ni(ii) and Cu(ii) complexes: synthesis,
 experimental and theoretical studies along with second-order nonlinear
 optical properties
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10468
_journal_paper_doi               10.1039/C9NJ01774G
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H34 Fe N2 Ni O3'
_chemical_formula_sum            'C43 H34 Fe N2 Ni O3'
_chemical_formula_weight         741.28
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.9990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8315(7)
_cell_length_b                   5.8706(2)
_cell_length_c                   26.5283(9)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.09
_cell_measurement_wavelength     0.71073
_cell_volume                     3325.69(19)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28226
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.964
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
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_exptl_crystal_description       stick
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4962
_reflns_number_total             7642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj01774g2.cif
_cod_data_source_block           NN210
_cod_depositor_comments
'Adding full bibliography for 7058466--7058469.cif.'
_cod_database_code               7058467
_shelx_res_checksum              93956