Detailed Evaluation of the Geometric and Electronic Structures of One-Electron Oxidized Group 10 (Ni, Pd, and Pt) Metal(II)-(Disalicylidene)diamine Complexes
Yuichi Shimazaki; T. Daniel P. Stack; Tim Storr; Inorganic Chemistry 48 (2009) 8383–8392; doi:10.1021/ic901003q

data_4303053
_publ_contact_author_email       ' tim_storr@sfu.ca'
_publ_contact_author_fax         ' 778-782-3765 '
_publ_contact_author_name        ' Tim Storr'
_publ_section_title
;
Detailed Evaluation of the Geometric and Electronic Structures of
One-Electron Oxidized Group 10 (Ni, Pd, and Pt)
Metal(II)-(Disalicylidene)diamine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8383
_journal_page_last               8392
_journal_paper_doi               10.1021/ic901003q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H52 F6 N2 O2 Pd Sb'
_chemical_formula_weight         886.96
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.3523(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8995(3)
_cell_length_b                   17.6082(5)
_cell_length_c                   18.8645(5)
_cell_measurement_reflns_used    24056
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3875.32(18)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_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       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37410
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8877
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.0006
_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         0.1591
_reflns_number_gt                5207
_reflns_number_total             8877
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic901003q_si_003_2.cif
_cod_data_source_block           shimazaki
_cod_original_cell_volume        3875.3(2)
_cod_original_formula_sum        'C36 H52 F6 N2 O2 Pd Sb '
_cod_database_code               4303053