Pore Surface Engineering with Controlled Loadings of Functional Groups via Click Chemistry in Highly Stable Metal-Organic Frameworks
Hai-Long Jiang; Dawei Feng; Tian-Fu Liu; Jian-Rong Li; Hong-Cai Zhou; Journal of the American Chemical Society 134 (2012) 14690–14693; doi:10.1021/ja3063919

data_4118604
_publ_section_title
;
 Pore Surface Engineering with Controlled Loadings of Functional Groups
 via Click Chemistry in Highly Stable Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14690
_journal_page_last               14693
_journal_paper_doi               10.1021/ja3063919
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C66 H36 N18 O16 Zr3'
_chemical_formula_weight         1610.79
_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            8
_cell_length_a                   32.6919(14)
_cell_length_b                   32.6919(14)
_cell_length_c                   32.6919(14)
_cell_measurement_temperature    296(2)
_cell_volume                     34940(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0295
_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            100461
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    0.612
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                1544
_reflns_number_total             1966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3063919_si_004.cif
_cod_data_source_block           1
_cod_database_code               4118604