Tuning Transverse Anisotropy in CoIII-CoII-CoIII Mixed-Valence Complex toward Slow Magnetic Relaxation
Dayu Wu; Xingxing Zhang; Ping Huang; Wei Huang; Mingyue Ruan; Z. W. Ouyang; Inorganic Chemistry 52 (2013) 10976–10982; doi:10.1021/ic401057f

data_4336162
_publ_section_title
;
 Tuning Transverse Anisotropy in CoIII-CoII-CoIII Mixed-Valence Complex
 toward Slow Magnetic Relaxation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10976
_journal_page_last               10982
_journal_paper_doi               10.1021/ic401057f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C22 H18 Co1.5 N12 O12'
_chemical_formula_weight         730.88
_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                85.650(3)
_cell_angle_beta                 84.829(3)
_cell_angle_gamma                75.965(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9739(4)
_cell_length_b                   10.1458(4)
_cell_length_c                   16.9041(5)
_cell_measurement_reflns_used    11087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1021
_cell_measurement_theta_min      2.9870
_cell_volume                     1484.73(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.930
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             741
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1195P)^2^+3.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4667
_reflns_number_total             5212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401057f_si_003.cif
_cod_data_source_block           tt
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H18 Co1.50 N12 O12'
_cod_database_code               4336162