The Inconsistency in Adsorption Properties and Powder XRD Data of MOF-5 Is Rationalized by Framework Interpenetration and the Presence of Organic and Inorganic Species in the Nanocavities
Jasmina Hafizovic; Morten Bjørgen; Unni Olsbye; Pascal D. C. Dietzel; Silvia Bordiga; Carmelo Prestipino; Carlo Lamberti; Karl Petter Lillerud; Journal of the American Chemical Society 129 (2007) 3612–3620; doi:10.1021/ja0675447

data_4109208
_publ_contact_author_address
;
Department of Chemistry
University of Oslo
P.O. Box 1033 Blindern
N-0315 Oslo
Norway
;
_publ_contact_author_email       k.p.lillerud@kjemi.uio.no
_publ_contact_author_name        'Prof. Karl Petter Lillerud'
_publ_section_title
;
 The Inconsistency in Adsorption Properties and Powder XRD Data of MOF-5
 Is Rationalized by Framework Interpenetration and the Presence of Organic
 and Inorganic Species in the Nanocavities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3612
_journal_page_last               3620
_journal_paper_doi               10.1021/ja0675447
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C24 H12 O13 Zn4'
_chemical_formula_sum            'C24 H12 O13 Zn4'
_chemical_formula_weight         769.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.382(12)
_cell_length_b                   18.382(12)
_cell_length_c                   44.97(2)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.62
_cell_measurement_theta_min      1.48
_cell_volume                     13159(13)
_computing_cell_refinement       'Smart (Bruker, 1998)'
_computing_data_collection       'Smart (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Smart 6500 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.38745
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            24083
_diffrn_reflns_theta_full        12.62
_diffrn_reflns_theta_max         12.62
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       Cube
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0706P)^2^+77.5807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1815
_reflns_number_total             2067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0675447si20061026_031231.cif
_cod_data_source_block           mof-5_m_int_rt
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4109208