An unsymmetrical coordination environment leading to two slow relaxation modes in a Dy2 single-molecule magnet
Po-Heng Lin; Wen-Bin Sun; Mang-Fei Yu; Guang-Ming Li; Peng-Fei Yan; Muralee Murugesu; Chem.Commun. 47 (2011) 10993–; doi:10.1039/c1cc14223b

data_7106914
_publ_section_title
;
 An unsymmetrical coordination environment leading to two slow relaxation
 modes in a Dy2 single-molecule magnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              10993
_journal_paper_doi               10.1039/c1cc14223b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C66 H78 Dy4 N6 O18'
_chemical_formula_sum            'C66 H78 Dy4 N6 O18'
_chemical_formula_weight         1893.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                112.4560(10)
_cell_angle_beta                 101.5560(10)
_cell_angle_gamma                105.7770(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9873(5)
_cell_length_b                   12.6398(5)
_cell_length_c                   14.0357(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1777.28(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13167
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  0.5167
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.5183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                7028
_reflns_number_total             8774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14223b.txt
_cod_data_source_block           36
_cod_original_cell_volume        1777.28(15)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7106914