Supramolecular assembly and spectroscopic characterization of indolenine‒barbituric acid zwitterions
Ramle, Abdul Qaiyum; Tiekink, Edward R. T.; Fei, Chee Chin; Julkapli, Nurhidayatullaili Muhd.; Basirun, Wan Jefrey; New Journal of Chemistry 45 (2021) 1221–1230; doi:10.1039/D0NJ04357E

data_7060160
_publ_section_title
;
 Supramolecular assembly and spectroscopic characterization of
 indolenine--barbituric acid zwitterions
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1221
_journal_page_last               1230
_journal_paper_doi               10.1039/D0NJ04357E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C24 H21 N3 O4, C3 H7 N O'
_chemical_formula_sum            'C27 H28 N4 O5'
_chemical_formula_weight         488.53
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-15 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.801(3)
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_cell_angle_gamma                73.423(3)
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_cell_length_b                   10.4031(3)
_cell_length_c                   15.3328(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1020
_cell_measurement_theta_min      5.0370
_cell_volume                     1236.89(7)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'ORTEP-3 for Windows & DIAMOND'
_computing_publication_material  SHELXL-2018/3
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_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.332
_diffrn_reflns_theta_min         4.464
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO [1]'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_refine_diff_density_min         -0.325
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
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_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+0.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4159
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04357e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060160.cif.'
_cod_database_code               7060160
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              21359