Active-Site-Accessible, Porphyrinic Metal-Organic Framework Materials
Omar K. Farha; Abraham M. Shultz; Amy A. Sarjeant; SonBinh T. Nguyen; Joseph T. Hupp; Journal of the American Chemical Society 133 (2011) 5652–5655; doi:10.1021/ja111042f

data_4105959
_publ_section_title
;
 Active-Site-Accessible, Porphyrinic Metal-Organic Framework Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5652
_journal_page_last               5655
_journal_paper_doi               10.1021/ja111042f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C90 H40 F10 N10 O9 Zn4, 28(C3 H7 N O)'
_chemical_formula_sum            'C174 H236 F10 N38 O37 Zn4'
_chemical_formula_weight         3903.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m 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            1
_cell_length_a                   16.598(2)
_cell_length_b                   16.643(2)
_cell_length_c                   22.494(3)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.37
_cell_measurement_theta_min      2.65
_cell_volume                     6213.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1283
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19866
_diffrn_reflns_theta_full        51.64
_diffrn_reflns_theta_max         51.64
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1218
_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          0.3041
_refine_ls_wR_factor_ref         0.3289
_reflns_number_gt                2292
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_006.cif
_cod_data_source_block           n0115b
_cod_original_cell_volume        6213.6(14)
_cod_database_code               4105959