Reversible switching of single-molecule magnet behaviors by transformation of dinuclear dysprosium cores in polyoxometalates
Suzuki, Kosuke; Sato, Rinta; Mizuno, Noritaka; Chemical Science 4 (2013) 596–; doi:10.1039/c2sc21619a

data_1514424
_publ_section_title
;
 Reversible switching of single-molecule magnet behaviors by
 transformation of dinuclear dysprosium cores in polyoxometalates
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              596
_journal_paper_doi               10.1039/c2sc21619a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C136 Cl16 Gd2 N8 O74 Si2 W20'
_chemical_formula_weight         7544.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6094(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.29810(10)
_cell_length_b                   47.7123(4)
_cell_length_c                   15.62880(10)
_cell_measurement_temperature    123(2)
_cell_volume                     10811.15(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKY=a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27728
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    11.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.963
_refine_diff_density_min         -5.941
_refine_diff_density_rms         0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         27728
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0659
_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/[Y=s^2^(Fo^2^)+(0.0886P)^2^+331.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                26526
_reflns_number_total             27728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21619a.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        10811.14(13)
_cod_original_sg_symbol_H-M      p_21/n
_cod_database_code               1514424