A Donor-Acceptor Molecular Dyad Showing Multiple Electronic Energy-Transfer Processes in Crystalline and Amorphous States
Andrew C. Benniston; Graeme Copley; Anthony Harriman; Dorota B. Rewinska; Ross W. Harrington; William Clegg; Journal of the American Chemical Society 130 (2008) 7174–7175; doi:10.1021/ja800387d

data_4107874
_publ_section_title
;
 A Donor-Acceptor Molecular Dyad Showing Multiple Electronic
 Energy-Transfer Processes in Crystalline and Amorphous States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7174
_journal_page_last               7175
_journal_paper_doi               10.1021/ja800387d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C33 H31 B F2 N2 S4'
_chemical_formula_sum            'C33 H31 B F2 N2 S4'
_chemical_formula_weight         632.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.995(12)
_cell_angle_beta                 88.021(12)
_cell_angle_gamma                81.839(11)
_cell_formula_units_Z            4
_cell_length_a                   11.241(13)
_cell_length_b                   13.471(15)
_cell_length_c                   21.93(2)
_cell_measurement_reflns_used    727
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      4.74
_cell_volume                     3285(6)
_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 and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7977
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6786
_diffrn_reflns_theta_full        23.57
_diffrn_reflns_theta_max         23.57
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       lath
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0055(14)
_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   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.3088
_reflns_number_gt                3175
_reflns_number_total             6786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja800387d-file001.cif
_cod_data_source_block           acb40
_cod_database_code               4107874