Selective Bifunctional Modification of a Non-catenated Metal-Organic Framework Material via "Click" Chemistry
Tendai Gadzikwa; Omar K. Farha; Christos D. Malliakas; Mercouri G. Kanatzidis; Joseph T. Hupp; SonBinh T. Nguyen; Journal of the American Chemical Society 131 (2009) 13613–13615; doi:10.1021/ja904189d

data_4105064
_publ_section_title
;
 Selective Bifunctional Modification of a Non-catenated Metal-Organic
 Framework Material via "Click" Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13613
_journal_page_last               13615
_journal_paper_doi               10.1021/ja904189d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C51 H36 N2 O8 Si Zn2'
_chemical_formula_weight         963.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_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            1
_cell_length_a                   11.8137(8)
_cell_length_b                   15.5303(11)
_cell_length_c                   16.3912(15)
_cell_measurement_reflns_used    62283
_cell_measurement_temperature    190.0(3)
_cell_volume                     3007.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190.0(3)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      ' 180 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_density_diffrn    0.532
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         17529
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                12338
_reflns_number_total             17529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904189d_si_002.cif
_cod_data_source_block           TO_MOF
_cod_database_code               4105064