Structural and Electronic Dependence of the Single-Molecule-Magnet Behavior of Dysprosium(III) Complexes.
Campbell, Victoria E.; Bolvin, Hélène; Rivière, Eric; Guillot, Regis; Wernsdorfer, Wolfgang; Mallah, Talal; Inorganic chemistry 53 (2014) 2598–2605; doi:10.1021/ic402950j

data_4337803
_publ_section_title
;
 Structural and Electronic Dependence of the Single-Molecule-Magnet
 Behavior of Dysprosium(III) Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2598
_journal_page_last               2605
_journal_paper_doi               10.1021/ic402950j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H26 Dy N6 O8, N O3, C H4 O '
_chemical_formula_sum            'C19 H30 Dy N7 O12'
_chemical_formula_weight         711.00
_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                84.7050(10)
_cell_angle_beta                 83.6540(10)
_cell_angle_gamma                65.8250(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2240(3)
_cell_length_b                   11.2400(4)
_cell_length_c                   11.4980(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      2.57
_cell_volume                     1313.47(7)
_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, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.935
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39891
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         36.44
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         12034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+1.6458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                11295
_reflns_number_total             12034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402950j_si_003.cif
_cod_data_source_block           1464GuillotICMMO
_cod_database_code               4337803