Heterometallic octanuclear RE(III)3Ni(II)5 (RE = Dy(III), Gd(III) and Y(III)) clusters with slow magnetic relaxation for the dysprosium derivative.
Wang, Huiyu; Ke, Hongshan; Lin, Shuang-Yan; Guo, Yang; Zhao, Lang; Tang, Jinkui; Li, Yun-Hui; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5298–5303; doi:10.1039/c3dt32572e

data_7021175
_publ_section_title
;
 Heterometallic octanuclear RE(III)3Ni(II)5 (RE = Dy(III), Gd(III) and
 Y(III)) clusters with slow magnetic relaxation for the dysprosium
 derivative.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5298
_journal_page_last               5303
_journal_paper_doi               10.1039/c3dt32572e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C95 H110 Dy3 N5 Ni5 O35'
_chemical_formula_weight         2662.93
_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
_cell_angle_alpha                90.4470(10)
_cell_angle_beta                 101.4590(10)
_cell_angle_gamma                111.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2518(11)
_cell_length_b                   16.8486(14)
_cell_length_c                   24.629(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.49
_cell_volume                     5374.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30029
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.088
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         21225
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+9.0931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                14386
_reflns_number_total             21225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32572e.txt
_cod_data_source_block           Dy3Ni5
_cod_depositor_comments
'Adding full bibliography for 7021175--7021177.cif.'
_cod_original_cell_volume        5374.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021175