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_7015035
_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         'C40 H52 F6 N2 Ni O2 Sb '
_chemical_formula_sum            'C40 H52 F6 N2 Ni O2 Sb'
_chemical_formula_weight         887.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-11-10
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                85.8860(7)
_cell_angle_beta                 84.3560(7)
_cell_angle_gamma                72.8900(7)
_cell_formula_units_Z            4
_cell_length_a                   11.3915(2)
_cell_length_b                   15.7860(3)
_cell_length_c                   24.3478(5)
_cell_measurement_reflns_used    34674
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4160.09(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40943
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.814
_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    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     965
_refine_ls_number_reflns         18351
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+6.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                15397
_reflns_number_total             18351
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01574A.TXT
_cod_data_source_block           '_2'
_cod_original_cell_volume        4160.08(14)
_cod_original_formula_sum        'C40 H52 F6 N2 Ni O2 Sb '
_cod_database_code               7015035