Magnetic Bistability in a Cobalt Bis(dioxolene) Complex: Long-Lived Photoinduced Valence Tautomerism
Robert D. Schmidt; David A. Shultz; James D. Martin; Inorganic Chemistry 49 (2010) 3162–3168; doi:10.1021/ic901998p

data_4315277
_publ_section_title
;
 Magnetic Bistability in a Cobalt Bis(dioxolene) Complex: Long-Lived
 Photoinduced Valence Tautomerism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3162
_journal_page_last               3168
_journal_paper_doi               10.1021/ic901998p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H48 Co N4 O4'
_chemical_formula_weight         707.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.209(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7031(5)
_cell_length_b                   22.8781(9)
_cell_length_c                   7.2110(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    143
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.49
_cell_volume                     1930.69(14)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_diffrn_ambient_temperature      143
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            45317
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+2.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                3049
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901998p_si_002.cif
_cod_data_source_block           x10066
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315277