The slow magnetic relaxation regulated by ligand conformation of a lanthanide single-ion magnet [Hex4N][Dy(DBM)4]
Sun, Wen-Bin; Yan, Bing; Zhang, Yi-Quan; Wang, Bing-Wu; Wang, Zhe-Ming; Jia, Jun-Hua; Gao, Song; Inorg. Chem. Front. 1 (2014) 503–; doi:10.1039/C4QI00057A

data_4348222
_publ_section_title
;
 The slow magnetic relaxation regulated by ligand conformation of a
 lanthanide single-ion magnet [Hex4N][Dy(DBM)4]
;
_journal_issue                   6
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              503
_journal_paper_doi               10.1039/C4QI00057A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         '2(C24 H44.6 N), 2(C60 H44.5 Dy O8)'
_chemical_formula_sum            'C168 H178.2 Dy2 N2 O16'
_chemical_formula_weight         2806.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.084(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5108(4)
_cell_length_b                   24.3839(9)
_cell_length_c                   18.6385(5)
_cell_measurement_reflns_used    23305
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      28.3944
_cell_measurement_theta_min      2.8073
_cell_volume                     7245.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measurement_details
;
1 omega 1.00 87.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 77.0000 90.0000 86

2 omega -32.00 -5.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -38.0000 30.0000 27

3 omega -39.00 -5.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -57.0000 0.0000 34

4 omega -31.00 24.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -38.0000 -150.0000 55

5 omega -6.00 26.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 -116.0000 1.0000 32

6 omega -36.00 2.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 38.0000 0.0000 38

7 omega 35.00 64.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 38.0000 0.0000 29

8 omega -28.00 12.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 57.0000 -60.0000 40

9 omega -19.00 6.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 -99.0000 60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0291250000
_diffrn_orient_matrix_UB_12      -0.0201550000
_diffrn_orient_matrix_UB_13      0.0050160000
_diffrn_orient_matrix_UB_21      -0.0229829000
_diffrn_orient_matrix_UB_22      0.0204868000
_diffrn_orient_matrix_UB_23      0.0131637000
_diffrn_orient_matrix_UB_31      -0.0245445000
_diffrn_orient_matrix_UB_32      0.0046113000
_diffrn_orient_matrix_UB_33      -0.0367795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59297
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12776
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+35.8813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                10354
_reflns_number_total             12776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00057a2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C168 H178.20 Dy2 N2 O16'
_cod_database_code               4348222
_chemical_oxdiff_formula         'C22 H30 N1 O5 Dy1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97