Postsynthetic Covalent Modification of a Neutral Metal-Organic Framework
Zhenqiang Wang; Seth M. Cohen; Journal of the American Chemical Society 129 (2007) 12368–12369; doi:10.1021/ja074366o

data_4110019
_publ_section_title
;
 Postsynthetic Covalent Modification of a Neutral Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12368
_journal_page_last               12369
_journal_paper_doi               10.1021/ja074366o
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C0.01 H0 O0.01 Zn0'
_chemical_formula_weight         0.30
_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            572
_cell_length_a                   25.8074(18)
_cell_length_b                   25.8074(18)
_cell_length_c                   25.8074(18)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.23
_cell_volume                     17188(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43066
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.035
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.017
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             85
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.648
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.648
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.1173
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3458
_refine_ls_wR_factor_ref         0.4259
_reflns_number_gt                655
_reflns_number_total             1135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074366osi20070816_031204.cif
_cod_data_source_block           irmof3am1_0m
_cod_database_code               4110019