Dy(III) Single-Ion Magnet Showing Extreme Sensitivity to (De)hydration
Min Ren; Dawid Pinkowicz; Minyoung Yoon; Kimoon Kim; Li-Min Zheng; Brian K. Breedlove; Masahiro Yamashita; Inorganic Chemistry 52 (2013) 8342–8348; doi:10.1021/ic400430q

data_4335529
_publ_section_title
;
 Dy(III) Single-Ion Magnet Showing Extreme Sensitivity to (De)hydration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8342
_journal_page_last               8348
_journal_paper_doi               10.1021/ic400430q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H36 Dy N27 O33'
_chemical_formula_weight         1537.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.006(8)
_cell_length_b                   14.851(4)
_cell_length_c                   11.859(3)
_cell_measurement_temperature    269(1)
_cell_volume                     5637(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      269(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60437
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.577(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         15601
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0681P)^2^+9.2529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                12986
_reflns_number_total             15601
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400430q_si_002.cif
_cod_data_source_block           e1
_cod_database_code               4335529