Valence Tautomeric Transitions with Thermal Hysteresis around Room Temperature and Photoinduced Effects Observed in a Cobalt-Tetraoxolene Complex
Jun Tao; Hiroyuki Maruyama; Osamu Sato; Journal of the American Chemical Society 128 (2006) 1790–1791; doi:10.1021/ja057488u

data_4110420
_publ_contact_author
;
      Prof. Osamu Sato
      Institute for Materials Chemistry and Engineering  
      Kyushu University 
      Kasuga 816-8580, Fukuoka 
      Japan
;
_publ_contact_author_email       sato@cm.kyushu-u.ac.jp
_publ_contact_author_fax         81-92-583-7787
_publ_contact_author_phone       81-92-583-7787
_publ_section_title
;
 Valence Tautomeric Transitions with Thermal Hysteresis around Room
 Temperature and Photoinduced Effects Observed in a Cobalt-Tetraoxolene
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1790
_journal_page_last               1791
_journal_paper_doi               10.1021/ja057488u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C24 H25 Co F12 N4 O3 P2'
_chemical_formula_weight         766.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.939(4)
_cell_length_b                   15.430(3)
_cell_length_c                   21.338(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5906(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10492
_diffrn_reflns_theta_full        32.46
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.801
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             3088
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.565
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.565
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3545
_reflns_number_total             10492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja057488usi20051110_041336_3.cif
_cod_data_source_block           complex[3.(PF6)4](acetone)2
_cod_database_code               4110420