A Sodalite-Type Porous Metal-Organic Framework with Polyoxometalate Templates: Adsorption and Decomposition of Dimethyl Methylphosphonate
Feng-Ji Ma; Shu-Xia Liu; Chun-Yan Sun; Da-Dong Liang; Guo-Jian Ren; Feng Wei; Ya-Guang Chen; Zhong-Min Su; Journal of the American Chemical Society 133 (2011) 4178–4181; doi:10.1021/ja109659k

data_4105817
_publ_section_title
;
 A Sodalite-Type Porous Metal-Organic Framework with Polyoxometalate
 Templates: Adsorption and Decomposition of Dimethyl Methylphosphonate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4178
_journal_page_last               4181
_journal_paper_doi               10.1021/ja109659k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C576 H192 Cl24 Cu96 N24 O556 P4 W48'
_chemical_formula_weight         32243.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            1
_cell_length_a                   30.7887(8)
_cell_length_b                   30.7887(8)
_cell_length_c                   30.7887(8)
_cell_measurement_temperature    296(2)
_cell_volume                     29186.0(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            44867
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    6.555
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             15068
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.241
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0857P)^2^+593.6362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                1668
_reflns_number_total             1841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109659k_si_002.cif
_cod_data_source_block           hj
_cod_database_code               4105817