Weaving host matrixes with intermolecular hydrogen bonds for high-efficiency white thermally activated delayed fluorescence
Xu, Hui; Tian, Yuee; Wang, Huiqin; Man, Yi; Zhang, Jing; Zhang, Nan; Li, Ying; Han, Chunmiao; Chemical Science  (2021) –; doi:10.1039/D1SC04188F

data_1564906
_publ_section_title
;
 Weaving host matrixes with intermolecular hydrogen bonds for
 high-efficiency white thermally activated delayed fluorescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04188F
_journal_year                    2021
_chemical_formula_moiety         'C60 H46 O4 P4 S, H2 O'
_chemical_formula_sum            'C60 H48 O5 P4 S'
_chemical_formula_weight         1004.92
_chemical_name_common            DPSQPO
_chemical_name_systematic        DPSQPO
_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
_audit_creation_date             2017-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.306(5)
_cell_angle_beta                 97.237(5)
_cell_angle_gamma                97.345(5)
_cell_formula_units_Z            2
_cell_length_a                   9.412(5)
_cell_length_b                   15.749(5)
_cell_length_c                   18.441(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.394
_cell_volume                     2636.1(18)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17702
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+1.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7644
_reflns_number_total             8892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04188f2.cif
_cod_data_source_block           123
_cod_database_code               1564906
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C17(H17), C19(H19), C21(H21), C24(H24),
 C26(H26), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70)
;
_shelx_res_checksum              22163
_olex2_submission_special_instructions 'No special instructions were received'