Tandem Postsynthetic Modification of Metal-Organic Frameworks Using an Inverse-Electron-Demand Diels-Alder Reaction
Chao Chen; Corinne A. Allen; Seth M. Cohen; Inorganic Chemistry 50 (2011) 10534–10536; doi:10.1021/ic2017598

data_4326738
_publ_section_title
;
 Tandem Postsynthetic Modification of Metal-Organic Frameworks Using an
 Inverse-Electron-Demand Diels-Alder Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10534
_journal_page_last               10536
_journal_paper_doi               10.1021/ic2017598
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H0 N O13 Zn4'
_chemical_formula_sum            'C46 H0 N O13 Zn4'
_chemical_formula_weight         1035.95
_chemical_name_common            UMCM-1-AMPent-T1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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            6
_cell_length_a                   40.9234(3)
_cell_length_b                   40.9234(3)
_cell_length_c                   17.3329(3)
_cell_measurement_temperature    200(2)
_cell_volume                     25138.8(5)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.1 (Bruker, 2006)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       \w\f
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            104460
_diffrn_reflns_theta_full        50.47
_diffrn_reflns_theta_max         50.47
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             3042
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.000059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                5331
_reflns_number_total             9151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017598_si_002.cif
_cod_data_source_block           1
_cod_database_code               4326738