Multi-Stimuli-Responsive Fluorescence Switching from a Pyridine-Functionalized Tetraphenylethene AIEgen.
Xiong, Jianbo; Wang, Kai; Yao, Zhaoquan; Zou, Bo; Xu, Jialiang; Bu, Xian-He; ACS applied materials & interfaces 10 (2018) 5819–5827; doi:10.1021/acsami.7b18718

data_4514389
_publ_section_title
;
 Multi-Stimuli-Responsive Fluorescence Switching from a
 Pyridine-Functionalized Tetraphenylethene AIEgen.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              5819
_journal_page_last               5827
_journal_paper_doi               10.1021/acsami.7b18718
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C54 H40 N4, C H2 Cl2'
_chemical_formula_sum            'C55 H42 Cl2 N4'
_chemical_formula_weight         829.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                106.5530(10)
_cell_angle_beta                 103.2840(10)
_cell_angle_gamma                103.6410(10)
_cell_formula_units_Z            2
_cell_length_a                   11.78740(10)
_cell_length_b                   12.65580(10)
_cell_length_c                   17.19350(10)
_cell_measurement_reflns_used    15632
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.0740
_cell_measurement_theta_min      4.6260
_cell_volume                     2264.59(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25025
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.451
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4104
_refine_ls_wR_factor_ref         0.4387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7908
_reflns_number_total             8886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b18718_si_002.cif
_cod_data_source_block           tpe-l2-new_sq
_cod_depositor_comments          'Adding full bibliography for 4514389.cif.'
_cod_original_cell_volume        2264.59(3)
_cod_database_code               4514389
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.740
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C33(H33), C43(H43), C4(H4), C7(H7), C47(H47), C34(H34),
 C44(H44), C5(H5), C35(H35), C8(H8), C9(H9), C17(H17), C10(H10), C36(H36),
 C46(H46), C18(H18), C38(H38), C21(H21), C48(H48), C12(H12), C49(H49), C41(H41),
  C20(H20), C14(H14), C39(H39), C40(H40), C15(H15), C23(H23), C13(H13),
 C22(H22), C51(H51), C53(H53), C52(H52), C54(H54), C25(H25), C26(H26), C27(H27),
  C28(H28)
;
_shelx_res_checksum              98082
_shelx_hkl_checksum              72460
_shelx_fab_checksum              55853
_olex2_submission_special_instructions 'No special instructions were received'