Direct evidence to support the restriction of intramolecular rotation hypothesis for the mechanism of aggregation-induced emission: temperature resolved terahertz spectra of tetraphenylethene
Parrott, Edward P. J.; Tan, Nicholas Y.; Hu, Rongrong; Zeitler, J. Axel; Tang, Ben Zhong; Pickwell-MacPherson, Emma; Materials Horizons 1 (2014) 251–; doi:10.1039/c3mh00078h

data_1513769
_publ_section_title
;
 Direct evidence to support the restriction of intramolecular rotation
 hypothesis for the mechanism of aggregation-induced emission: temperature
 resolved terahertz spectra of tetraphenylethene
;
_journal_issue                   2
_journal_name_full               'Materials Horizons'
_journal_page_first              251
_journal_paper_doi               10.1039/c3mh00078h
_journal_volume                  1
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H20'
_chemical_formula_sum            'C26 H20'
_chemical_formula_weight         332.42
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-20
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.165(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8370(7)
_cell_length_b                   9.5017(6)
_cell_length_c                   10.7087(8)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.6170
_cell_measurement_theta_min      9.7494
_cell_volume                     956.34(12)
_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
;
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      298(2)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9904
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_details
;
  1 omega   39.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 26

  2 omega  -74.00    5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   57.0000   60.0000 79

  3 omega -109.00  -45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000   90.0000 64

  4 omega   76.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -90.0000 48

  5 omega  -17.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000 -180.0000 88

  6 omega   37.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  -30.0000 87

  7 omega   74.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 47

  8 omega   37.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 35

  9 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  -60.0000 96

 10 omega   47.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 36

 11 omega   42.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 41

 12 omega   38.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 37

 13 omega   40.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

 14 omega   45.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 26

 15 omega   46.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 26

 16 omega   37.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 24

 17 omega   39.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 109

 18 omega   38.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 34

 19 omega   88.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 59

 20 omega   81.00  164.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -150.0000 83

 21 omega   45.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 26

 22 omega   38.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 28

 23 omega   70.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -30.0000 50
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1329208000
_diffrn_orient_matrix_UB_12      0.0717879000
_diffrn_orient_matrix_UB_13      0.0908589000
_diffrn_orient_matrix_UB_21      0.0657196000
_diffrn_orient_matrix_UB_22      0.0086839000
_diffrn_orient_matrix_UB_23      -0.1138225000
_diffrn_orient_matrix_UB_31      -0.0698822000
_diffrn_orient_matrix_UB_32      0.1450524000
_diffrn_orient_matrix_UB_33      -0.0382617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5274
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         9.76
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58370
_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            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0973P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2313
_reflns_number_total             2554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3mh00078h.txt
_cod_data_source_block           xie21curt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1513769
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13