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_8000102
_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         'C7 H11 N3 O3 '
_chemical_formula_sum            'C7 H11 N3 O3'
_chemical_formula_weight         185.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.91(5)
_cell_angle_beta                 104.89(5)
_cell_angle_gamma                105.84(4)
_cell_formula_units_Z            2
_cell_length_a                   6.556(3)
_cell_length_b                   7.786(4)
_cell_length_c                   9.680(6)
_cell_measurement_reflns_used    8018
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     426.7(5)
_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 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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  0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11492
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             196.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       277(43)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1960
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0020Fo^2^ + 3.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1731
_reflns_number_total             1961
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-250sup1.cif
_cod_data_source_block           '_MeIP_neutral'
_cod_original_cell_volume        426.8(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C7 H11 N3 O3 '
_cod_database_code               8000102