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_4337804
_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 H22 Dy N6 O8, N O3, C H4 O'
_chemical_formula_sum            'C19 H26 Dy N7 O12'
_chemical_formula_weight         706.97
_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                92.479(5)
_cell_angle_beta                 95.807(5)
_cell_angle_gamma                94.319(5)
_cell_formula_units_Z            2
_cell_length_a                   7.893(4)
_cell_length_b                   11.861(5)
_cell_length_c                   13.990(5)
_cell_measurement_reflns_used    7452
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.21
_cell_volume                     1297.6(10)
_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 0.989
_diffrn_measured_fraction_theta_max 0.952
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31722
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+4.2244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                6970
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402950j_si_002.cif
_cod_data_source_block           1337GuillotICMMO
_cod_original_cell_volume        1297.6(11)
_cod_database_code               4337804