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_4315276
_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                 91.665(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6531(8)
_cell_length_b                   22.4266(14)
_cell_length_c                   7.2851(5)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    95
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.52
_cell_volume                     1903.1(2)
_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      95
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.911
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       15
_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       -9
_diffrn_reflns_number            23133
_diffrn_reflns_theta_full        22.24
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_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         0.756
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0802
_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^)+(0.0797P)^2^+4.3826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                2715
_reflns_number_total             4355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901998p_si_001.cif
_cod_data_source_block           x10057
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315276