Chemical tuning of the magnetic relaxation in dysprosium(iii) mononuclear complexes.
Batchelor, Luke J.; Cimatti, Irene; Guillot, Régis; Tuna, Floriana; Wernsdorfer, Wolfgang; Ungur, Liviu; Chibotaru, Liviu F.; Campbell, Victoria E.; Mallah, Talal; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12146–12149; doi:10.1039/c4dt00846d

data_7030754
_publ_section_title
;
 Chemical tuning of the magnetic relaxation in dysprosium(iii) mononuclear
 complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12146
_journal_page_last               12149
_journal_paper_doi               10.1039/c4dt00846d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '(C46 H42 Dy N10 O4), 3(N O3), 2.5(H2 O) '
_chemical_formula_sum            'C46 H47 Dy N13 O15.5'
_chemical_formula_weight         1192.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                95.818(2)
_cell_angle_beta                 102.994(2)
_cell_angle_gamma                108.904(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9478(9)
_cell_length_b                   12.4520(9)
_cell_length_c                   18.3958(12)
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      35.83
_cell_measurement_theta_min      2.27
_cell_volume                     2477.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         18317
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+7.6996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                15696
_reflns_number_total             18317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00846d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7030753--7030754.cif.'
_cod_original_formula_sum        'C46 H47 Dy N13 O15.50'
_cod_database_code               7030754