Stepwise Ligand Exchange for the Preparation of a Family of Mesoporous MOFs
Tao Li; Mark T. Kozlowski; Evan A. Doud; Maike N. Blakely; Nathaniel L. Rosi; Journal of the American Chemical Society 135 (2013) 11688–11691; doi:10.1021/ja403810k

data_4120255
_publ_section_title
;
 Stepwise Ligand Exchange for the Preparation of a Family of Mesoporous
 MOFs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11688
_journal_page_last               11691
_journal_paper_doi               10.1021/ja403810k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C52 H32 N16 O13 Zn4'
_chemical_formula_weight         1350.42
_chemical_name_common            bio-MOF-102
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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            48
_cell_length_a                   75.2379(13)
_cell_length_b                   75.2379(13)
_cell_length_c                   75.2379(13)
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.133
_cell_measurement_theta_min      2.197
_cell_volume                     425902(13)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2434
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            994984
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.253
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             32640
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.616
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      2.568
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.2380
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5382
_refine_ls_wR_factor_ref         0.5803
_reflns_number_gt                2263
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403810k_si_003.cif
_cod_data_source_block           bio-MOF-102
_cod_database_code               4120255