Covalent modification of a metal-organic framework with isocyanates: probing substrate scope and reactivity.
Dugan, Emily; Wang, Zhenqiang; Okamura, Marilyn; Medina, Annette; Cohen, Seth M; Chemical communications (Cambridge, England)  (2008) 3366–3368; doi:10.1039/b806150e

data_7103260
_publ_section_title
;
 Covalent modification of a metal-organic framework with isocyanates:
 probing substrate scope and reactivity.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3366
_journal_page_last               3368
_journal_paper_doi               10.1039/b806150e
_journal_year                    2008
_chemical_formula_moiety
;
0.47 C24 H15 O13 N3 Zn4, 0.53 C45 H30 O16 N6 Zn4, 4 C H Cl3
;
_chemical_formula_sum            'C39.13 H27 Cl11.5 N4.63 O14.5 Zn4'
_chemical_formula_weight         1463.06
_chemical_name_common            '53% IRMOF-3 Ph-Urea'
_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   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                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6761(9)
_cell_length_b                   25.6761(9)
_cell_length_c                   25.6761(9)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.75
_cell_volume                     16927.3(10)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.00-2.1 (Bruker, 2006)'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2004)'
_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      100(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12890
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5805
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0983P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                586
_reflns_number_total             998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b806150e.txt
_cod_data_source_block           ecd223sqz
_cod_original_formula_sum        'C39.13 H27 Cl11.50 N4.63 O14.50 Zn4'
_cod_database_code               7103260