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_7015037
_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_sum            'C33 H48 F6 N2 O2 Pd Sb'
_chemical_formula_weight         846.89
_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'
_audit_creation_date             'Mon Feb 16 09:51:56 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 109.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6784(5)
_cell_length_b                   17.5605(6)
_cell_length_c                   18.3113(9)
_cell_measurement_reflns_used    20484
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3532.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31598
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.882
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8048
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                6373
_reflns_number_total             8048
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01574A.TXT
_cod_data_source_block           4
_cod_original_formula_sum        'C33 H48 F6 N2 O2 Pd Sb '
_cod_database_code               7015037