Stabilization of Long-Lived Metastable State in Long Alkylated Spin-Crossover Cobalt(II) Compound
Shinya Hayami; Daisuke Urakami; Yoshihiro Kojima; Hokuto Yoshizaki; Yuuki Yamamoto; Kazuya Kato; Akira Fuyuhiro; Satoshi Kawata; Katsuya Inoue; Inorganic Chemistry 49 (2010) 1428–1432; doi:10.1021/ic9015417

data_4314753
_publ_section_title
;
 Stabilization of Long-Lived Metastable State in Long Alkylated
 Spin-Crossover Cobalt(II) Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1428
_journal_page_last               1432
_journal_paper_doi               10.1021/ic9015417
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C64 H92 B2 Co0.8 F8 Fe0.2 N6 O3'
_chemical_formula_weight         1225.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.048(13)
_cell_angle_beta                 98.065(14)
_cell_angle_gamma                93.067(13)
_cell_formula_units_Z            2
_cell_length_a                   8.781(6)
_cell_length_b                   19.894(14)
_cell_length_c                   19.963(14)
_cell_measurement_temperature    80(2)
_cell_volume                     3179(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.2287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18603
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.336
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_refine_diff_density_max         2.425
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0989
_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^)+(0.1582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2830
_reflns_number_gt                6073
_reflns_number_total             13516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9015417_si_001.cif
_cod_data_source_block           kon4
_cod_original_formula_sum        'C64 H92 B2 Co0.80 F8 Fe0.20 N6 O3'
_cod_database_code               4314753