A comparison of the effects of symmetry and magnetoanisotropy on paramagnetic relaxation in related dysprosium single ion magnets
Ursula J.Williams; Brian D. Mahoney; Patrick T. DeGregorio; Patrick Carroll; Eiko Nakamaru-Ogiso; James M.Kikkawa; Eric J. Schelter; Chem.Commun. 48 (2012) 5593–; doi:10.1039/c2cc31227a

data_7107750
_publ_section_title
;
 A comparison of the effects of symmetry and magnetoanisotropy on
 paramagnetic relaxation in related dysprosium single ion magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              5593
_journal_paper_doi               10.1039/c2cc31227a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C52 H64 Dy K N8 O4'
_chemical_formula_weight         1066.71
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.414(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.030(4)
_cell_length_b                   11.422(2)
_cell_length_c                   44.360(9)
_cell_measurement_temperature    143(1)
_cell_volume                     11665(4)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            95368
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.384
_refine_diff_density_min         -6.077
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         26911
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+114.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                22813
_reflns_number_total             26911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31227a.txt
_cod_data_source_block           UP452
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               7107750