Stabilization of Metal-Organic Frameworks with High Surface Areas by the Incorporation of Mesocavities with Microwindows
Dan Zhao; Daqiang Yuan; Daofeng Sun; Hong-Cai Zhou; Journal of the American Chemical Society 131 (2009) 9186–9188; doi:10.1021/ja901109t

data_4104642
_publ_section_title
;
 Stabilization of Metal-Organic Frameworks with High Surface Areas by the
 Incorporation of Mesocavities with Microwindows
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9186
_journal_page_last               9188
_journal_paper_doi               10.1021/ja901109t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C48 H27 Cu3 N O15'
_chemical_formula_weight         1048.33
_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            32
_cell_length_a                   49.112(4)
_cell_length_b                   49.112(4)
_cell_length_c                   49.112(4)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      9.542
_cell_measurement_theta_min      2.192
_cell_volume                     118458(17)
_computing_cell_refinement       'APEX2 V2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 V2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 V2008.4 (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         15ID-C
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            118332
_diffrn_reflns_theta_full        12.83
_diffrn_reflns_theta_max         12.83
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             16928
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3423
_refine_ls_wR_factor_ref         0.3864
_reflns_number_gt                1259
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901109t_si_004.cif
_cod_data_source_block           PCN-66
_cod_original_cell_volume        118458(18)
_cod_database_code               4104642