A Catalytically Active, Permanently Microporous MOF with Metalloporphyrin Struts
Abraham M. Shultz; Omar K. Farha; Joseph T. Hupp; SonBinh T. Nguyen; Journal of the American Chemical Society 131 (2009) 4204–4205; doi:10.1021/ja900203f

data_4104102
_publ_contact_author_address
;Northwestern University
Department of Chemistry
2145 Sheridan Road
Evanston, Illinois 60208
USA
;
_publ_contact_author_email       stn@northwestern.edu
_publ_contact_author_name        'SonBinh T. Nguyen'
_publ_section_title
;
 A Catalytically Active, Permanently Microporous MOF with Metalloporphyrin
 Struts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4204
_journal_page_last               4205
_journal_paper_doi               10.1021/ja900203f
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C76 H34 F10 N6 O9 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C82 H48 F10 N8 O11 Zn3'
_chemical_formula_weight         1707.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                76.794(12)
_cell_angle_beta                 79.025(14)
_cell_angle_gamma                89.615(11)
_cell_formula_units_Z            1
_cell_length_a                   11.569(13)
_cell_length_b                   15.447(16)
_cell_length_c                   21.19(2)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.01
_cell_volume                     3617(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74425
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.784
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.145
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         22117
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.013
_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          0.3315
_refine_ls_wR_factor_ref         0.3818
_reflns_number_gt                9565
_reflns_number_total             22117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900203f_si_002.cif
_cod_data_source_block           s68x1_0m
_cod_database_code               4104102