Giant field dependence of the low temperature relaxation of the magnetization in a dysprosium(III)DOTA complex
Pierre-Emmanuel Car; Matteo Mannini; Mauro Perfetti; Annaick Favre; Andrea Caneschi; Roberta Sessoli; Chem.Commun. 47 (2011) 3751–; doi:10.1039/c0cc05850e

data_7106168
_publ_section_title
;
 Giant field dependence of the low temperature relaxation of the
 magnetization in a dysprosium(III)&#x0096;DOTA complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              3751
_journal_paper_doi               10.1039/c0cc05850e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'(C16 O8 N4 H24 -4)1, (Dy 3+), (Na 1+), (H2 O)5'
_chemical_formula_sum            'C16 H34 Dy N4 Na O13'
_chemical_formula_weight         675.96
_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_author_address
;
Universita' di Firenze
LAMM Laboratory for Molecular Magnetism
c/o Dipartimento di Chimica
Via della Lastruccia 3, 50019 Sesto Fiorentino
Firenze, Italy
;
_audit_author_name               'Pierre-Emmanuel Car'
_audit_contact_author_email      pierre.emmanuel.car@gmail.com
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.962(5)
_cell_angle_beta                 85.824(5)
_cell_angle_gamma                81.637(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7190(10)
_cell_length_b                   9.0790(10)
_cell_length_c                   15.6370(10)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0079
_cell_measurement_theta_min      4.2737
_cell_volume                     1213.5(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-97 (Cascarano, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
1 omega -71.00 -40.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- -21.0487 179.0000 0.0000 31

2 omega -94.00 -60.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- -21.0487 151.0000 -49.0000 34

3 omega -89.00 -32.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- -21.0487 179.0000 30.0000 57

4 omega -46.00 54.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- 22.1424 -38.0000 -30.0000 100

5 omega -5.00 81.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- 22.1424 -123.0000 -111.0000 86

6 omega -49.00 51.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- 22.1424 -38.0000 -120.0000 100

7 omega -11.00 72.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- 22.1424 77.0000 -120.0000 83

8 omega -11.00 95.00 1.0000 2.6500
omega____ theta____ kappa____ phi______ frames
- 22.1424 77.0000 0.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13345
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 25
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3855
_reflns_number_total             5578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05850e.txt
_cod_data_source_block           DyDota
_cod_original_sg_symbol_H-M      ' P-1'
_cod_database_code               7106168