Dual fluorescent zwitterionic organogels of a quinoxalinone derivative using cation‒anion detection keys
Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-ichi; Akutagawa, Tomoyuki; Journal of Materials Chemistry C 5 (2017) 6234–; doi:10.1039/C7TC01242J

data_7236772
_publ_section_title
;
 Dual fluorescent zwitterionic organogels of a quinoxalinone derivative
 using cation--anion detection keys
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6234
_journal_paper_doi               10.1039/C7TC01242J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C47 H88 N4 O10'
_chemical_formula_sum            'C47 H88 N4 O10'
_chemical_formula_weight         869.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.9780(13)
_cell_angle_beta                 95.1588(14)
_cell_angle_gamma                90.1324(12)
_cell_formula_units_Z            4
_cell_length_a                   8.09104(19)
_cell_length_b                   16.5137(4)
_cell_length_c                   37.7683(11)
_cell_measurement_reflns_used    19456
_cell_measurement_temperature    89
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.52
_cell_volume                     5025.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      89
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            56628
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.942
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1912.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         17997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.1330
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3109
_refine_ls_wR_factor_ref         0.3768
_reflns_number_gt                5867
_reflns_number_total             17997
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc01242j2.cif
_cod_data_source_block           160217
_cod_database_code               7236772