Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique Photophysical Properties.
Sedgwick, Adam C.; Yan, Kai-Cheng; Mangel, Daniel N.; Shang, Ying; Steinbrueck, Axel; Han, Hai-Hao; Brewster, 2nd, James T; Hu, Xi-Le; Snelson, Dylan W.; Lynch, Vincent M.; Tian, He; He, Xiao-Peng; Sessler, Jonathan L.; Journal of the American Chemical Society 143 (2021) 1278–1283; doi:10.1021/jacs.0c11641

data_4135621
_publ_section_title
;
 Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique
 Photophysical Properties.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1278
_journal_page_last               1283
_journal_paper_doi               10.1021/jacs.0c11641
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 N4 O2 S'
_chemical_formula_sum            'C29 H22 N4 O2 S'
_chemical_formula_weight         490.56
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.679(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0963(18)
_cell_length_b                   14.6995(14)
_cell_length_c                   8.0035(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.77
_cell_volume                     2356.4(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
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'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4332
_reflns_number_total             5448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11641_si_005.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135621
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16145
_shelx_hkl_checksum              42918