One-electron oxidized nickel(II) complexes of bis and tetra(salicylidene) phenylenediamine Schiff bases: from monoradical to interacting Ni(III) ions
Rotthaus, Olaf; Jarjayes, Olivier; Philouze, Christian; Del Valle, Carlos Pérez; Thomas, Fabrice; Dalton Transactions  (2009) 1792–1800; doi:10.1039/b811702k

data_7000637
_publ_section_title
;
 One-electron oxidized nickel(II) complexes of bis and
 tetra(salicylidene) phenylenediamine Schiff bases: from monoradical to
 interacting Ni(III) ions
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1792
_journal_page_last               1800
_journal_paper_doi               10.1039/b811702k
_journal_year                    2009
_chemical_formula_moiety         'C38 H50 N2 O4 Ni '
_chemical_formula_sum            'C38 H50 N2 Ni O4'
_chemical_formula_weight         657.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2008-06-16
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 117.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.792(4)
_cell_length_b                   19.255(2)
_cell_length_c                   13.8064(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     7028.9(14)
_computing_cell_refinement       'Enraf-Nonius Kappa CCD '
_computing_data_collection       'Enraf-Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16775
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.310
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.0206
_refine_ls_shift/su_mean         0.2820
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0751
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                3429
_reflns_number_total             6350
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b811702k.txt
_cod_data_source_block           Mono_C_
_cod_original_cell_volume        7029(1)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H50 N2 O4 Ni '
_cod_database_code               7000637