Ultralong Organic Phosphorescent Nanocrystals with Long-Lived Triplet Excited States for Afterglow Imaging and Photodynamic Therapy.
Xu, Letian; Zhou, Kun; Ma, Huili; Lv, Anqi; Pei, Dandan; Li, Guoping; Zhang, Yanfeng; An, Zhongfu; Li, Ang; He, Gang; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c04005

data_4517566
_publ_section_title
;
 Ultralong Organic Phosphorescent Nanocrystals with Long-Lived Triplet
 Excited States for Afterglow Imaging and Photodynamic Therapy.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c04005
_journal_year                    2020
_chemical_formula_moiety         'C36 H24 N2 O, C4 H8 O'
_chemical_formula_sum            'C40 H32 N2 O2'
_chemical_formula_weight         572.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.827(2)
_cell_length_b                   16.972(2)
_cell_length_c                   21.654(3)
_cell_measurement_reflns_used    7253
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.543
_cell_measurement_theta_min      2.232
_cell_volume                     6184.1(13)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.679
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2416
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1720P)^2^+2.2257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3349
_reflns_number_total             6479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c04005_si_003.cif
_cod_data_source_block           mo_xlt_20180822_ocz_0m
_cod_depositor_comments
;

2025-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C320 H256 N16 O16'
_cod_original_formula_weight         4581.39
_cod_original_formula_moiety         '8(C36 H24 N2 O), 8(C4 H8 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        6183.9(14)
_cod_database_code               4517566
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-C0AA = O1-C4
 1.42 with sigma of 0.01
 C2-C0AA = C2-C1 = C4-C1
 1.52 with sigma of 0.01
 C0AA-C1 = C2-C4
 2.35 with sigma of 0.02
 O1-C2 = C0AA-C4
 2.35 with sigma of 0.02
 O1-C1
 2.35 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C4 \\sim C0AA \\sim C1 \\sim C2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C0AA(H0AA,H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
;
_shelx_res_checksum              14145
_shelx_hkl_checksum              39814
_olex2_submission_special_instructions 'No special instructions were received'