Equilibrium of Low- and High-Spin States of Ni(II) Complexes Controlled by the Donor Ability of the Bidentate Ligands
Hideki Ohtsu; Koji Tanaka; Inorganic Chemistry 43 (2004) 3024–3030; doi:10.1021/ic035486+

data_4327385
_publ_section_title
;
 Equilibrium of Low- and High-Spin States of Ni(II) Complexes Controlled
 by the Donor Ability of the Bidentate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3024
_journal_page_last               3030
_journal_paper_doi               10.1021/ic035486+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C32 H41 N3 Ni O5'
_chemical_formula_weight         606.39
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.583(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.774(2)
_cell_length_b                   9.712(2)
_cell_length_c                   16.132(3)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1521.2(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9637
_diffrn_measured_fraction_theta_max 0.9637
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11097
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3562
_refine_ls_R_factor_gt           0.034(>2.0sigma(I))
_refine_ls_shift/su_max          0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048(>2.0sigma(I))
_reflns_number_gt                3460
_reflns_number_total             3568
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0354862Bsi20031229_015759_3.cif
_cod_data_source_block           '[Ni(MePy(Bz)2)(tBuacac)(NO3)]'
_cod_original_cell_volume        1521.2(4)
_cod_original_formula_sum        'C32 H41 N3 O5 Ni '
_cod_database_code               4327385