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_4117309
_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 Co20 N12 O60, 3(B F4), (O H), 12(H2 O)'
_chemical_formula_sum            'C72 H145 B3 Co20 F12 N12 O73'
_chemical_formula_weight         3786.03
_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                   19.2247(7)
_cell_length_b                   19.2247(7)
_cell_length_c                   19.2247(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7105.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12043
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             3816
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0006(4)
_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   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+9.5053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                874
_reflns_number_total             1153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2100966_si_002.cif
_cod_data_source_block           '[Co20(OH)12(maleat)12(Me2NH)12]'
_cod_database_code               4117309