Bio-inspired Materials for Electron Donors and Charge-transfer Complex Formation Based on the Imidazopyrazinone Luciferin Core
Suzuki, Mai; Fujii, Takashi; Nogami, Takashi; Hirano, Takashi; Ishida, Takayuki; Chemistry Letters 35 (2006) 250–; doi:10.1246/cl.2006.250

data_8000103
_publ_section_title
;
 Bio-inspired Materials for Electron Donors and Charge-transfer Complex
 Formation Based on the Imidazopyrazinone Luciferin Core
;
_journal_issue                   3
_journal_name_full               'Chemistry Letters'
_journal_page_first              250
_journal_paper_doi               10.1246/cl.2006.250
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C24 H13 N7 O '
_chemical_formula_sum            'C24 H13 N7 O'
_chemical_formula_weight         415.41
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.125(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9023(3)
_cell_length_b                   9.6086(5)
_cell_length_c                   14.9289(7)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     989.43(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21064
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     341
_refine_ls_number_reflns         2876
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                2492
_reflns_number_total             3026
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-250sup2.cif
_cod_data_source_block           '_PhIP-TCNQ'
_cod_original_formula_sum        'C24 H13 N7 O '
_cod_database_code               8000103