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_4304551
_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_absolute_configuration ad
_chemical_formula_sum            'C102 H265 N39 Nd20 Ni21 O254'
_chemical_formula_weight         10220.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 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            4
_cell_length_a                   33.9178(8)
_cell_length_b                   33.9178(8)
_cell_length_c                   33.9178(8)
_cell_measurement_temperature    223(2)
_cell_volume                     39019.6(16)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.2266
_diffrn_reflns_av_sigmaI/netI    0.1603
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            180508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  0.4037
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             19880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.000214(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         21693
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+169.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                10939
_reflns_number_total             21693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702079e-file005.cif
_cod_data_source_block           nd
_cod_database_code               4304551