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_4303052
_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_absolute_configuration syn
_chemical_formula_sum            'C36 H52 N2 O2 Pd'
_chemical_formula_weight         651.20
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1770(9)
_cell_length_b                   26.269(3)
_cell_length_c                   26.925(3)
_cell_measurement_reflns_used    80443
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7198.1(13)
_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_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            117184
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     740
_refine_ls_number_reflns         16446
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0248
_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         0.1680
_reflns_number_gt                10443
_reflns_number_total             16446
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic901003q_si_003_1.cif
_cod_data_source_block           shimazaki
_cod_original_cell_volume        7198(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H52 N2 O2 Pd '
_cod_database_code               4303052