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_7021176
_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            'C98 H114 Gd3 N5 Ni5 O34'
_chemical_formula_weight         2671.24
_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                90.0610(10)
_cell_angle_beta                 101.2610(10)
_cell_angle_gamma                111.4780(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2034(11)
_cell_length_b                   16.8522(13)
_cell_length_c                   24.8633(18)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.39
_cell_volume                     5414.2(7)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30431
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.7004
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1329
_refine_ls_number_reflns         21304
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0985P)^2^+12.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                15635
_reflns_number_total             21304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32572e.txt
_cod_data_source_block           Gd3Ni5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 7021175--7021177.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021176