Field-Induced Slow Magnetic Relaxation in a Six-Coordinate Mononuclear Cobalt(II) Complex with a Positive Anisotropy
Julia Vallejo; Isabel Castro; Rafael Ruiz-García; Joan Cano; Miguel Julve; Francesc Lloret; Giovanni De Munno; Wolfgang Wernsdorfer; Emilio Pardo; Journal of the American Chemical Society 134 (2012) 15704–15707; doi:10.1021/ja3075314

data_4118699
_publ_section_title
;
 Field-Induced Slow Magnetic Relaxation in a Six-Coordinate Mononuclear
 Cobalt(II) Complex with a Positive Anisotropy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15704
_journal_page_last               15707
_journal_paper_doi               10.1021/ja3075314
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C30.5 H25.5 Co N6 O0.25 S2'
_chemical_formula_weight         603.12
_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                77.646(3)
_cell_angle_beta                 78.774(2)
_cell_angle_gamma                70.101(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7440(5)
_cell_length_b                   10.8000(4)
_cell_length_c                   14.8290(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1420.71(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8620
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.7711
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             623
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0504
_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^)+(0.1091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                3606
_reflns_number_total             6469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3075314_si_002.cif
_cod_data_source_block           jco1
_cod_original_formula_sum        'C30.50 H25.50 Co N6 O0.25 S2'
_cod_database_code               4118699