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_4104641
_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_moiety         'C12 H6 Cu O5'
_chemical_formula_sum            'C12 H6 Cu O5'
_chemical_formula_weight         293.71
_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            96
_cell_length_a                   42.7958(6)
_cell_length_b                   42.7958(6)
_cell_length_c                   42.7958(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.828
_cell_measurement_theta_min      2.920
_cell_volume                     78379.7(19)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.34A, Bruker 2003)'
_computing_data_collection       'Proteum II (v 2.2, Bruker 2007)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.34A, Bruker 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33881
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.597
_exptl_crystal_description       block
_exptl_crystal_F_000             14112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         740
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0618P)^2^+561.7911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                702
_reflns_number_total             740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901109t_si_003.cif
_cod_data_source_block           PCN-61
_cod_database_code               4104641