A Dodecanuclear Dysprosium Wheel Assembled by Six Vertex-Sharing Dy3 Triangles Exhibiting Slow Magnetic Relaxation
Lang Zhao; Shufang Xue; Jinkui Tang; Inorganic Chemistry 51 (2012) 5994–5996; doi:10.1021/ic3005807

data_4329383
_publ_section_title
;
 A Dodecanuclear Dysprosium Wheel Assembled by Six Vertex-Sharing Dy3
 Triangles Exhibiting Slow Magnetic Relaxation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5994
_journal_page_last               5996
_journal_paper_doi               10.1021/ic3005807
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C252 H292 Cl4 Ho24 N36 O124'
_chemical_formula_weight         9909.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.392(3)
_cell_length_b                   22.734(2)
_cell_length_c                   25.482(2)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.21
_cell_volume                     17539(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67150
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    5.457
_exptl_absorpt_correction_T_max  0.4237
_exptl_absorpt_correction_T_min  0.3424
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             9448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.629
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17712
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1654P)^2^+148.1399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.3017
_reflns_number_gt                9609
_reflns_number_total             17712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005807_si_002_2.cif
_cod_data_source_block           Ho12
_cod_database_code               4329383