Tuning photoinduced processes of covalently bound isoalloxazine and anthraquinone bichromophores.
Farrán, Angeles; Mohanraj, John; Clarkson, Guy J.; Claramunt, Rosa M.; Herranz, Fernando; Accorsi, Gianluca; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 12 (2013) 813–822; doi:10.1039/c3pp25321j

data_1514878
_publ_section_title
;
 Tuning photoinduced processes of covalently bound isoalloxazine and
 anthraquinone bichromophores.
;
_journal_issue                   5
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              813
_journal_page_last               822
_journal_paper_doi               10.1039/c3pp25321j
_journal_volume                  12
_journal_year                    2013
_chemical_formula_moiety         'C38 H38 N4 O7'
_chemical_formula_sum            'C38 H38 N4 O7'
_chemical_formula_weight         662.72
_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                72.967(4)
_cell_angle_beta                 77.681(4)
_cell_angle_gamma                71.913(5)
_cell_formula_units_Z            4
_cell_length_a                   14.7145(7)
_cell_length_b                   15.4950(8)
_cell_length_c                   15.5967(6)
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.34
_cell_measurement_theta_min      3.74
_cell_volume                     3202.6(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15758
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         54.41
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                3894
_reflns_number_total             6942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3pp25321j.txt
_cod_data_source_block           af6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514878