Tetraphenylethylene-based blue light-emitting organic salt crystals
Hu, Huifen; Yan, Yukun; Yang, Chengling; Wang, Wei; CrystEngComm 27 (2025) 625–633; doi:10.1039/D4CE01094A

data_7249703
_publ_section_title
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 Tetraphenylethylene-based blue light-emitting organic salt crystals
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1039/D4CE01094A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C12 H8 O6 S2), 16(H2 O), C54 H52 N4'
_chemical_formula_sum            'C78 H100 N4 O28 S4'
_chemical_formula_weight         1669.85
_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     dual
_audit_creation_date             2023-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.850(2)
_cell_angle_beta                 77.726(2)
_cell_angle_gamma                73.940(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6216(6)
_cell_length_b                   17.3077(7)
_cell_length_c                   18.5961(8)
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      3.43
_cell_volume                     4100.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50897
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.420
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         16375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0672
_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^)+(0.1455P)^2^+6.4510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13103
_reflns_number_total             16375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01094a2.cif
_cod_data_source_block           cu_230922lu_lgpz159759_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249703--7249706.cif.
;
_cod_database_code               7249703
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O14(H14A,H14B), O19(H19A,H19B), O15(H15A,H15B), O13(H13A,H13B), O22(H22A,
 H22B), O27(H27D,H27E), O28(H28A,H28B), O25(H25A,H25B), O23(H23A,H23B)
2.b Free rotating group:
 O26(H26C,H26D), O18(H18A,H18B), O21(H21A,H21B), O17(H17A,H17B), O16(H16A,
 H16B), O20(H20A,H20B), O24(H24A,H24B)
2.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C40(H40A,H40B), C26(H26A,H26B), C2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C19(H19), C43(H43), C37(H37), C75(H75), C12(H12),
 C44(H44), C46(H46), C50(H50), C30(H30), C16(H16), C17(H17), C77(H77), C10(H10),
  C47(H47), C66(H66), C78(H78), C7(H7), C31(H31), C13(H13), C9(H9), C65(H65),
 C52(H52), C57(H57), C23(H23), C62(H62), C74(H74), C34(H34), C60(H60), C24(H24),
  C56(H56), C63(H63), C48(H48), C51(H51), C33(H33), C69(H69), C21(H21),
 C72(H72), C59(H59), C25(H25), C38(H38), C71(H71), C39(H39), C68(H68), C5(H5),
 C3(H3), C4(H4)
2.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C)
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_shelx_res_checksum              4565
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU