Nanospheric [M20(OH)12(maleate)12(Me2NH)12]4+ Clusters (M = Co, Ni) with Oh Symmetry
Liu-Cheng Gui; Xiu-Jian Wang; Qing-Ling Ni; Miao Wang; Fu-Pei Liang; Hua-Hong Zou; Journal of the American Chemical Society 134 (2012) 852–854; doi:10.1021/ja2100966

data_4117310
_publ_section_title
;
 Nanospheric [M20(OH)12(maleate)12(Me2NH)12]4+ Clusters (M = Co, Ni) with
 Oh Symmetry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              852
_journal_page_last               854
_journal_paper_doi               10.1021/ja2100966
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'C72 H120 N12 Ni20 O60, 3(B F4), (O H), 3(H2 O)'
_chemical_formula_sum            'C72 H127 B3 F12 N12 Ni20 O64'
_chemical_formula_weight         3619.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            2
_cell_length_a                   18.9569(2)
_cell_length_b                   18.9569(2)
_cell_length_c                   18.9569(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6812.43(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3076
_diffrn_reflns_theta_full        63.11
_diffrn_reflns_theta_max         63.11
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    3.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             3676
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1971P)^2^+45.8153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3163
_refine_ls_wR_factor_ref         0.3326
_reflns_number_gt                776
_reflns_number_total             1011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2100966_si_003.cif
_cod_data_source_block           '[Ni20(OH)12(maleat)12(Me2NH)12]'
_cod_database_code               4117310