Magnetic Blocking at 10 K and a Dipolar-Mediated Avalanche in Salts of the Bis(η8-cyclooctatetraenide) Complex [Er(COT)2]-
Katie R. Meihaus; Jeffrey R. Long; Journal of the American Chemical Society 135 (2013) 17952–17957; doi:10.1021/ja4094814

data_4121212
_publ_section_title
;
 Magnetic Blocking at 10 K and a Dipolar-Mediated Avalanche in Salts of
 the Bis(\h8-cyclooctatetraenide) Complex [Er(COT)2]-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17952
_journal_page_last               17957
_journal_paper_doi               10.1021/ja4094814
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C27 H42 K0.75 O6 Y0.75'
_chemical_formula_weight         558.61
_chemical_name_common            KM45
_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                72.5940(10)
_cell_angle_beta                 77.3470(10)
_cell_angle_gamma                67.1490(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0729(4)
_cell_length_b                   15.5542(5)
_cell_length_c                   15.7380(5)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.58
_cell_volume                     2794.62(15)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0764
_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^)+(0.1151P)^2^+14.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                9212
_reflns_number_total             10148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4094814_si_004.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2794.63(15)
_cod_database_code               4121212