Metal-Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
Omar K. Farha; Ibrahim Eryazici; Nak Cheon Jeong; Brad G. Hauser; Christopher E. Wilmer; Amy A. Sarjeant; Randall Q. Snurr; SonBinh T. Nguyen; A. Özgür Yazaydin; Joseph T. Hupp; Journal of the American Chemical Society 134 (2012) 15016–15021; doi:10.1021/ja3055639

data_4118590
_publ_section_title
;
 Metal-Organic Framework Materials with Ultrahigh Surface Areas: Is the
 Sky the Limit?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15016
_journal_page_last               15021
_journal_paper_doi               10.1021/ja3055639
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C22 H8 Cu O4'
_chemical_formula_sum            'C22 H8 Cu O4'
_chemical_formula_weight         399.82
_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     isomor
_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                   64.528(10)
_cell_length_b                   64.528(10)
_cell_length_c                   64.528(10)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.38
_cell_measurement_theta_min      3.36
_cell_volume                     268686(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            948
_diffrn_reflns_theta_full        22.75
_diffrn_reflns_theta_max         22.75
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             19296
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 Diffuse, disordered solvent molecules could not be adequately modeled.  The
 bypass procedure in Platon (Spek, 1990) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void
 volume was 238457.8 \A^3^ and the electron count/cell = 80837. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.

;
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         948
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      34.639
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1083
_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^)+(0.1723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.2896
_reflns_number_gt                363
_reflns_number_total             948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3055639_si_002.cif
_cod_data_source_block           n0811
_cod_original_cell_volume        268686(73)
_cod_original_sg_symbol_Hall     '-F 4 2 3 '
_cod_database_code               4118590