Template Trapping and Crystal Structure of the Magic Number (H2O)21 Cluster in the Tetrahedral Hole of a Nanoscale Global Ion Packed in a Face-Centered cubic Pattern
Man-Li Cao; Jin-Ji Wu; Hao-Jun Mo; Bao-Hui Ye; Journal of the American Chemical Society 131 (2009) 3458–3459; doi:10.1021/ja810107a

data_4104031
_publ_section_title
;
 Template Trapping and Crystal Structure of the Magic Number (H2O)21
 Cluster in the Tetrahedral Hole of a Nanoscale Global Ion Packed in a
 Face-Centered cubic Pattern
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3458
_journal_page_last               3459
_journal_paper_doi               10.1021/ja810107a
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C192 H240 Br6 Co9 N84 O74'
_chemical_formula_weight         5918.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -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                   30.1073(2)
_cell_length_b                   30.1073(2)
_cell_length_c                   30.1073(2)
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.71
_cell_volume                     27290.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12101.3
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                1289
_reflns_number_total             2387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja810107a_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        27290.8(3)
_cod_original_sg_symbol_H-M      'F m -3 m'
_cod_database_code               4104031