A Nanometer-Sized Metallosupramolecular Cube with Oh Symmetry
Maochun Hong; Yingjun Zhao; Weiping Su; Rong Cao; Makoto Fujita; Zhongyuan Zhou; Albert S. C. Chan; Journal of the American Chemical Society 122 (2000) 4819–4820; doi:10.1021/ja000247w

data_4116001
_publ_section_title
;
 A Nanometer-Sized Metallosupramolecular Cube with Oh Symmetry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4819
_journal_page_last               4820
_journal_paper_doi               10.1021/ja000247w
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C240 H338 Cl12 N72 Ni6 O37 S24'
_chemical_formula_weight         6370.92
_chemical_name_common            'C168 H144 Cl12 N48 Ni6 S12 24DMF 13H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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                   24.7269(14)
_cell_length_b                   24.7269(14)
_cell_length_c                   24.7269(14)
_cell_measurement_temperature    293(2)
_cell_volume                     15118.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1873
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93505
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.713
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             6668
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.342
_refine_ls_shift/su_mean         0.214
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2932
_reflns_number_gt                1206
_reflns_number_total             2918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000247w.cif
_cod_data_source_block           Ni6
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C240 H338 Cl12 N72 O37 Ni6 S24'
_cod_database_code               4116001