Influence of the chelate effect on the electronic structure of one-electron oxidized group 10 metal(ii)-(disalicylidene)diamine complexes
Shimazaki, Yuichi; Arai, Natsumi; Dunn, Tim J.; Yajima, Tatsuo; Tani, Fumito; Ramogida, Caterina F.; Storr, Tim; Dalton Transactions 40 (2011) 2469–; doi:10.1039/c0dt01574a

data_7015034
_publ_section_title
;
 Influence of the chelate effect on the electronic structure of
 one-electron oxidized group 10 metal(ii)-(disalicylidene)diamine
 complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2469
_journal_paper_doi               10.1039/c0dt01574a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C33 H48 N2 Ni O2 '
_chemical_formula_sum            'C33 H48 N2 Ni O2'
_chemical_formula_weight         563.45
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2008-12-25
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.3739(6)
_cell_length_b                   11.1334(3)
_cell_length_c                   10.7486(2)
_cell_measurement_reflns_used    19150
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3156.12(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29029
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3605
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                2271
_reflns_number_total             3605
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01574A.TXT
_cod_data_source_block           '_1'
_cod_original_cell_volume        3156.10(13)
_cod_original_formula_sum        'C33 H48 N2 Ni O2 '
_cod_database_code               7015034