Multifunctional properties of a star-shaped triphenylamine-benzene-1,3,5-tricarbohydrazide fluorescent molecule containing multiple flexible chains.
Feng, Xin; Chen, Yating; Lei, Yunxiang; Zhou, Yunbing; Gao, Wenxia; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue; Chemical communications (Cambridge, England) 56 (2020) 13638–13641; doi:10.1039/d0cc05538g

data_7127404
_publ_section_title
;
 Multifunctional properties of a star-shaped
 triphenylamine-benzene-1,3,5-tricarbohydrazide fluorescent molecule
 containing multiple flexible chains.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13638
_journal_page_last               13641
_journal_paper_doi               10.1039/d0cc05538g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C68 H57 N9 O4 S'
_chemical_formula_weight         1096.28
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.612(2)
_cell_angle_beta                 93.221(2)
_cell_angle_gamma                90.152(2)
_cell_formula_units_Z            2
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_cell_length_b                   16.6725(15)
_cell_length_c                   20.1342(18)
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.961
_cell_measurement_theta_min      4.969
_cell_volume                     2945.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.282
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
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_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0102(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1020P)^2^+2.4987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             10315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05538g2.cif
_cod_data_source_block           mo_dd19234_0m
_cod_depositor_comments
'Adding full bibliography for 7127404--7127405.cif.'
_cod_database_code               7127404
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              21858
_shelx_hkl_checksum              7996