Dual Shell-like Magnetic Clusters Containing NiII and LnIII (Ln = La, Pr, and Nd) Ions
Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Gary Nichol; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 47 (2008) 2728–2739; doi:10.1021/ic702079e

data_4304553
_publ_section_title
;
Dual Shell-like Magnetic Clusters Containing NiII and LnIII (Ln = La, Pr, and
Nd) Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2728
_journal_page_last               2739
_journal_paper_doi               10.1021/ic702079e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C21 H40 La4 N9 Na Ni5 O45 2+, C O3 2-, 10 H2 O'
_chemical_formula_sum            'C22 H60 La4 N9 Na Ni5 O58'
_chemical_formula_weight         2250.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   33.8871(13)
_cell_length_b                   33.8871(13)
_cell_length_c                   33.8871(13)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     38914(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            186511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26352
_refine_diff_density_max         1.939
_refine_diff_density_min         -2.856
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11405
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+68.0243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                9185
_reflns_number_total             11405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic702079e-file007.cif
_cod_data_source_block           revised_3dlani
_cod_database_code               4304553