Light-Harvesting Metal-Organic Frameworks (MOFs): Efficient Strut-to-Strut Energy Transfer in Bodipy and Porphyrin-Based MOFs
Chang Yeon Lee; Omar K. Farha; Bong Jin Hong; Amy A. Sarjeant; SonBinh T. Nguyen; Joseph T. Hupp; Journal of the American Chemical Society 133 (2011) 15858–15861; doi:10.1021/ja206029a

data_4106922
_publ_section_title
;
 Light-Harvesting Metal-Organic Frameworks (MOFs): Efficient
 Strut-to-Strut Energy Transfer in Bodipy and Porphyrin-Based MOFs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15858
_journal_page_last               15861
_journal_paper_doi               10.1021/ja206029a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C77 H49 B F2 N8 O9 Zn3'
_chemical_formula_sum            'C77 H49 B F2 N8 O9 Zn3'
_chemical_formula_weight         1475.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/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                   16.6179(16)
_cell_length_b                   16.6179(16)
_cell_length_c                   22.266(4)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.60
_cell_measurement_theta_min      3.76
_cell_volume                     6148.9(14)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18124
_diffrn_reflns_theta_full        57.90
_diffrn_reflns_theta_max         57.90
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Diffuse, disordered solvent molecules could not be adequately modeled.  The
 bypass procedure in Platon (Spek, 1990) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void
 volume was 4251 Ang^3^ and the electron count / cell = 1225. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                1516
_reflns_number_total             2503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206029a_si_003.cif
_cod_data_source_block           n0917
_cod_original_cell_volume        6148.9(13)
_cod_original_sg_symbol_Hall     '-P 4 2 '
_cod_database_code               4106922