Mimicking Zeolite to Its Core: Porous Sodalite Cages as Hangers for Pendant Trimeric M3(OH) Clusters (M = Mg, Mn, Co, Ni, Cd)
Shou-Tian Zheng; Tao Wu; Fan Zuo; Chengtsung Chou; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 134 (2012) 1934–1937; doi:10.1021/ja209800x

data_4117373
_publ_section_title
;
 Mimicking Zeolite to Its Core: Porous Sodalite Cages as Hangers for
 Pendant Trimeric M3(OH) Clusters (M = Mg, Mn, Co, Ni, Cd)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1934
_journal_page_last               1937
_journal_paper_doi               10.1021/ja209800x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C260 H216 Co16 In20 N4 O224'
_chemical_formula_weight         10219.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :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            8
_cell_length_a                   50.5222(3)
_cell_length_b                   50.5222(3)
_cell_length_c                   50.5222(3)
_cell_measurement_temperature    296(2)
_cell_volume                     128957.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            66694
_diffrn_reflns_theta_full        22.45
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    1.162
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             40064
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                2640
_reflns_number_total             3923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209800x_si_002_3.cif
_cod_data_source_block           CPM-15-Co
_cod_original_cell_volume        128957.6(13)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4117373