A novel ultrasound-sensitive mechanofluorochromic AIE-compound with remarkable blue-shifting and enhanced emission
Huawei Sun; Yi Zhang; Wei Yan; Wenxin Chen; Qi Lan; Siwei Liu; Long Jiang; Zhenguo Chi; Xudong Chen; Jiarui Xu; Journal of Materials Chemistry C 2 (2014) 5812–5817; doi:10.1039/C4TC00553H

data_7233769
_publ_section_title
;
 A novel ultrasound-sensitive mechanofluorochromic AIE-compound with
 remarkable blue-shifting and enhanced emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5812
_journal_page_last               5817
_journal_paper_doi               10.1039/C4TC00553H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C33 H30 N4 O2'
_chemical_formula_weight         514.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.5266(16)
_cell_angle_beta                 92.1596(16)
_cell_angle_gamma                105.3963(17)
_cell_formula_units_Z            4
_cell_length_a                   13.0465(3)
_cell_length_b                   14.1234(3)
_cell_length_c                   15.2036(3)
_cell_measurement_reflns_used    30911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8248
_cell_measurement_theta_min      2.9379
_cell_volume                     2669.92(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64083
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.495
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
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_refine_ls_number_parameters     705
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+1.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                8314
_reflns_number_total             9446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-5812.cif
_cod_data_source_block           exp_4931
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2669.92(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C66 H60 N8 O4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1029.22
_cod_database_code               7233769