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_4105957
_publ_section_title
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 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 H32 F10 Mn N10 O8 Pd Zn2, 31(C3 H7 N O)'
_chemical_formula_sum            'C183 H249 F10 Mn N41 O39 Pd Zn2'
_chemical_formula_weight         4129.31
_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                   16.5671(5)
_cell_length_b                   16.5864(5)
_cell_length_c                   22.1775(10)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.04
_cell_measurement_theta_min      2.67
_cell_volume                     6094.1(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19980
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       plate
_exptl_crystal_F_000             2167
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                2179
_reflns_number_total             3608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111042f_si_004.cif
_cod_data_source_block           n0221
_cod_database_code               4105957