The Quest for Modular Nanocages: tbo-MOF as an Archetype for Mutual Substitution, Functionalization, and Expansion of Quadrangular Pillar Building Blocks
Jarrod F. Eubank; Hasnaa Mouttaki; Amy J. Cairns; Youssef Belmabkhout; Lukasz Wojtas; Ryan Luebke; Mohamed Alkordi; Mohamed Eddaoudi; Journal of the American Chemical Society 133 (2011) 14204–14207; doi:10.1021/ja205658j

data_4106749
_publ_section_title
;
 The Quest for Modular Nanocages: tbo-MOF as an Archetype for Mutual
 Substitution, Functionalization, and Expansion of Quadrangular Pillar
 Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14204
_journal_page_last               14207
_journal_paper_doi               10.1021/ja205658j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C42 H22 Cu4 O24'
_chemical_formula_weight         1164.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m 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            8
_cell_length_a                   25.042(4)
_cell_length_b                   26.826(4)
_cell_length_c                   30.848(5)
_cell_measurement_temperature    100(2)
_cell_volume                     20723(6)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16210
_diffrn_reflns_theta_full        13.06
_diffrn_reflns_theta_max         13.06
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.747
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                2068
_reflns_number_total             3497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205658j_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        20724(6)
_cod_database_code               4106749