Efficient enhancement of magnetic anisotropy by optimizing the ligand-field in a typically tetranuclear dysprosium cluster.
Liu, Jiang; Chen, Yan-Cong; Jiang, Zhong-Xia; Liu, Jun-Liang; Jia, Jian-Hua; Wang, Long-Fei; Li, Quan-Wen; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8150–8155; doi:10.1039/c5dt00880h

data_1518900
_publ_section_title
;
 Efficient enhancement of magnetic anisotropy by optimizing the
 ligand-field in a typically tetranuclear dysprosium cluster.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8150
_journal_page_last               8155
_journal_paper_doi               10.1039/c5dt00880h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C56 H72 Br4 Dy4 N20 O14'
_chemical_formula_weight         2218.98
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                75.951(2)
_cell_angle_beta                 70.984(2)
_cell_angle_gamma                68.022(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6203(9)
_cell_length_b                   12.2946(8)
_cell_length_c                   14.2923(10)
_cell_measurement_reflns_used    12513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.420
_cell_measurement_theta_min      3.045
_cell_volume                     1773.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16460
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.493
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_correction_T_min  0.3717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.513
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7916
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                5329
_reflns_number_total             7916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00880h2.cif
_cod_data_source_block           dym
_cod_depositor_comments
'Adding full bibliography for 1518899--1518900.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518900