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_7030753
_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 H41 Dy N10 O4, C2 H6 O, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C48 H55 Dy N12 O15'
_chemical_formula_weight         1202.54
_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                97.274(4)
_cell_angle_beta                 100.839(5)
_cell_angle_gamma                102.255(5)
_cell_formula_units_Z            2
_cell_length_a                   11.507(4)
_cell_length_b                   12.912(5)
_cell_length_c                   17.853(5)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      43.32
_cell_measurement_theta_min      2.63
_cell_volume                     2507.3(15)
_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 0.957
_diffrn_measured_fraction_theta_max 0.581
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            85656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         43.41
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         22076
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.5177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                21154
_reflns_number_total             22076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00846d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7030753--7030754.cif.'
_cod_database_code               7030753