A dodecanuclear heterometallic dysprosium‒cobalt wheel exhibiting single-molecule magnet behaviour
Zou, Li-Fei; Zhao, Lang; Guo, Yun-Nan; Yu, Gui-Miao; Guo, Yang; Tang, Jinkui; Li, Yun-Hui; Chemical Communications (Cambridge, United Kingdom) 47 (2011) 8659–8661; doi:10.1039/c1cc12405f

data_7112668
_publ_section_title
;
 A dodecanuclear heterometallic dysprosium--cobalt wheel exhibiting
 single-molecule magnet behaviour
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   30
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8659
_journal_page_last               8661
_journal_paper_doi               10.1039/c1cc12405f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C114 H138 Co4 Dy10 N22 O62 S10'
_chemical_formula_weight         4989.78
_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                115.646(1)
_cell_angle_beta                 105.043(1)
_cell_angle_gamma                92.992(1)
_cell_formula_units_Z            1
_cell_length_a                   17.1089(17)
_cell_length_b                   17.1317(9)
_cell_length_c                   18.7454(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.38
_cell_volume                     4697.2(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24174
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  0.5547
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         16536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+31.0528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                12791
_reflns_number_total             16536
_reflns_threshold_expression     >2sigma(I)
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_cod_original_cell_volume        4697.1(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7112668