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_4327384
_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 F6 N2 Ni O2 P'
_chemical_formula_weight         689.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.82(1)
_cell_length_b                   11.160(6)
_cell_length_c                   27.91(1)
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     6579(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 0.9838
_diffrn_measured_fraction_theta_max 0.9838
_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  0.045
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25616
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7392
_refine_ls_R_factor_gt           0.062(>2.0sigma(I))
_refine_ls_shift/su_max          0.0159
_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         0.078(>2.0sigma(I))
_reflns_number_gt                5874
_reflns_number_total             7815
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0354862Bsi20031229_015759_2.cif
_cod_data_source_block           '[Ni(MePy(Bz)2)(tBuacac)](PF6)'
_cod_original_formula_sum        'C32 H41 F6 N2 O2 Ni P '
_cod_database_code               4327384