Cesium Cation Complexation by a Flavin Receptor via Self-Assembly and Deprotonation.
Oka, Yoshimi; ACS omega 5 (2020) 21226–21230; doi:10.1021/acsomega.0c03006

data_4517896
_publ_section_title
;
 Cesium Cation Complexation by a Flavin Receptor via Self-Assembly and
 Deprotonation.
;
_journal_issue                   33
_journal_name_full               'ACS omega'
_journal_page_first              21226
_journal_page_last               21230
_journal_paper_doi               10.1021/acsomega.0c03006
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 N4 O4'
_chemical_formula_sum            'C20 H16 N4 O4'
_chemical_formula_weight         376.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                68.2887(18)
_cell_angle_beta                 81.0025(19)
_cell_angle_gamma                65.8247(16)
_cell_formula_units_Z            2
_cell_length_a                   7.9811(3)
_cell_length_b                   10.8039(4)
_cell_length_c                   11.8435(4)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.02
_cell_volume                     865.56(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9971
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2053
_reflns_number_total             3105
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao0c03006_si_002.cif
_cod_data_source_block           oka2-69
_cod_depositor_comments          'Adding full bibliography for 4517896.cif.'
_cod_original_cell_volume        865.56(5)
_cod_database_code               4517896