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_1514876
_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         'C44 H52 N6 O9'
_chemical_formula_sum            'C44 H52 N6 O9'
_chemical_formula_weight         808.92
_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                67.748(5)
_cell_angle_beta                 63.947(5)
_cell_angle_gamma                64.564(5)
_cell_formula_units_Z            2
_cell_length_a                   13.322(4)
_cell_length_b                   13.735(4)
_cell_length_c                   14.199(4)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.62
_cell_volume                     2049.2(10)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_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      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27724
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0805P)^2^+0.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                5939
_reflns_number_total             10121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3pp25321j.txt
_cod_data_source_block           af2
_cod_original_cell_volume        2049.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514876