A salen-type Dy4 single-molecule magnet with an enhanced energy barrier and its analogues.
Luan, Fang; Yan, Pengfei; Zhu, Jing; Liu, Tianqi; Zou, Xiaoyan; Li, Guangming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4046–4053; doi:10.1039/c4dt02607a

data_7033609
_publ_section_title
;
 A salen-type Dy4 single-molecule magnet with an enhanced energy barrier
 and its analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4053
_journal_paper_doi               10.1039/c4dt02607a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
' C88 H100 Dy4 N10 O24, 2(N O3), 0.66(O4), 0.66(O2)  '
_chemical_formula_sum            'C88 H100 Dy4 N12 O33.96'
_chemical_formula_weight         2519.17
_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
;
2014-10-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.061(5)
_cell_angle_beta                 104.181(4)
_cell_angle_gamma                107.967(5)
_cell_formula_units_Z            1
_cell_length_a                   14.4293(7)
_cell_length_b                   14.5421(9)
_cell_length_c                   14.7018(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2508.8(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1247.7
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0343P)^2^+3.6472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6938
_reflns_number_total             8834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02607a2.cif
_cod_data_source_block           69-1
_cod_depositor_comments
'Adding full bibliography for 7033609--7033612.cif.'
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H100 Dy4 N12 O33.96  '
_cod_database_code               7033609