Pyrylogens: Synthesis, Structural, Electrochemical, and Photophysical Characterization of a New Class of Electron Transfer Sensitizers
Edward L. Clennan; Chen Liao; Erambo Ayokosok; Journal of the American Chemical Society 130 (2008) 7552–7553; doi:10.1021/ja802343v

data_4107905
_publ_section_title
;
 Pyrylogens: Synthesis, Structural, Electrochemical, and Photophysical
 Characterization of a New Class of Electron Transfer Sensitizers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7552
_journal_page_last               7553
_journal_paper_doi               10.1021/ja802343v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C23 H19 N O, 2(C24 B F20)'
_chemical_formula_sum            'C71 H19 B2 F40 N O'
_chemical_formula_weight         1683.49
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.852(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.306(3)
_cell_length_b                   16.092(3)
_cell_length_c                   21.832(4)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.45
_cell_volume                     6419(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14'
_computing_publication_material  'Bruker SHELXTL V. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            108152
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       Rectangular_prism
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00065(11)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+2.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                5489
_reflns_number_total             11151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802343v-file002.cif
_cod_data_source_block           cl01
_cod_original_cell_volume        6418.7(18)
_cod_database_code               4107905