Multiple stimuli-responsive and reversible fluorescence switches based on a diethylamino-functionalized tetraphenylethene
Zhiming Wang; Han Nie; Zhenqiang Yu; Anjun Qin; Zujin Zhao; Ben Zhong Tang; Journal of Materials Chemistry C 3 (2015) 9103–9111; doi:10.1039/C5TC02069G

data_7234420
_publ_section_title
;
 Multiple stimuli-responsive and reversible fluorescence switches based on
 a diethylamino-functionalized tetraphenylethene
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9103
_journal_page_last               9111
_journal_paper_doi               10.1039/C5TC02069G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C42 H56 N4'
_chemical_formula_sum            'C42 H56 N4'
_chemical_formula_weight         616.91
_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                88.643(4)
_cell_angle_beta                 86.828(5)
_cell_angle_gamma                81.890(5)
_cell_formula_units_Z            4
_cell_length_a                   10.9822(9)
_cell_length_b                   17.3332(9)
_cell_length_c                   19.1196(8)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.4220
_cell_measurement_theta_min      4.0730
_cell_volume                     3597.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.9514
_diffrn_measurement_details
;
  1 omega   48.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 67

  2 omega  -75.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000 -150.0000 100

  3 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  120.0000 84

  4 omega -115.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -30.0000 103

  5 omega   39.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 45

  6 omega   33.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 34

  7 omega   39.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 60

  8 omega  102.00  156.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -30.0000 54

  9 omega   96.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 81

 10 omega   41.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 48

 11 omega   38.00  137.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   30.0000 99

 12 omega   83.00  165.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  150.0000 82

 13 omega   32.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 76

 14 omega  106.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000    0.0000 66
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1006325000
_diffrn_orient_matrix_UB_12      0.0528509000
_diffrn_orient_matrix_UB_13      0.0053081000
_diffrn_orient_matrix_UB_21      0.0981454000
_diffrn_orient_matrix_UB_22      -0.0725785000
_diffrn_orient_matrix_UB_23      0.0042682000
_diffrn_orient_matrix_UB_31      0.0193305000
_diffrn_orient_matrix_UB_32      0.0010832000
_diffrn_orient_matrix_UB_33      -0.0804212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20202
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.07
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc 
 [0.00000+1.00000exp(0.63(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0120P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8250
_reflns_number_total             12722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9103.cif
_cod_data_source_block           ming7cult
_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 
;
_cod_database_code               7234420
_chemical_oxdiff_formula         'Ph4 N4 Et8 C2'
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13