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_4106921
_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         'C189 H107 B3 Br6 F6 N12 O24 Zn6'
_chemical_formula_sum            'C189 H107 B3 Br6 F6 N12 O24 Zn6'
_chemical_formula_weight         3947.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 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                 93.087(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   19.3751(13)
_cell_length_b                   22.2846(19)
_cell_length_c                   26.8917(19)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.31
_cell_measurement_theta_min      3.38
_cell_volume                     11594.1(15)
_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 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53502
_diffrn_reflns_theta_full        60.38
_diffrn_reflns_theta_max         60.38
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.5634
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_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 8295.2 Ang^3^ and the electron count / cell = 4133. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.
;
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         16430
_refine_ls_number_restraints     961
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                4155
_reflns_number_total             16430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206029a_si_002.cif
_cod_data_source_block           n1015
_cod_database_code               4106921