A mechanistic study of AIE processes of TPE luminogens: intramolecular rotation vs. configurational isomerization
Zhiyong Yang; Wei Qin; Nelson L. C. Leung; Mathieu Arseneault; Jacky W. Y. Lam; Guodong Liang; Herman H. Y. Sung; Ian D. Williams; Ben Zhong Tang; Journal of Materials Chemistry C 4 (2016) 99–107; doi:10.1039/C5TC02924D

data_7234518
_publ_section_title
;
 A mechanistic study of AIE processes of TPE luminogens: intramolecular
 rotation vs. configurational isomerization
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              99
_journal_page_last               107
_journal_paper_doi               10.1039/C5TC02924D
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H22 F2 O2'
_chemical_formula_sum            'C28 H22 F2 O2'
_chemical_formula_weight         428.46
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9507(9)
_cell_length_b                   14.1404(14)
_cell_length_c                   15.7474(11)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      72.8404
_cell_measurement_theta_min      4.2016
_cell_volume                     2215.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
1 omega 50.00 109.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -180.0000 59

2 omega 11.00 40.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -99.0000 -90.0000 29

3 omega 25.00 125.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -60.0000 100

4 omega -14.00 71.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 150.0000 85

5 omega -17.00 66.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 30.0000 83

6 omega 0.00 93.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -125.0000 60.0000 93

7 omega -141.00 -58.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 60.0000 83

8 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -60.0000 32

9 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -150.0000 33

10 omega 40.00 121.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 81

11 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -120.0000 32

12 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 33

13 omega 123.00 148.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -180.0000 25

14 omega 39.00 70.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 31

15 omega 42.00 69.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 30.0000 27

16 omega 40.00 70.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 150.0000 30

17 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 60.0000 33

18 omega 37.00 65.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 28

19 omega 91.00 159.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 30.0000 68

20 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 32

21 omega 49.00 76.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -180.0000 27

22 omega 38.00 178.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 0.0000 -180.0000 140

23 omega 49.00 99.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -90.0000 50
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0643563000
_diffrn_orient_matrix_UB_12      0.0411297000
_diffrn_orient_matrix_UB_13      0.0809229000
_diffrn_orient_matrix_UB_21      -0.0760708000
_diffrn_orient_matrix_UB_22      0.0935862000
_diffrn_orient_matrix_UB_23      -0.0142053000
_diffrn_orient_matrix_UB_31      -0.1186981000
_diffrn_orient_matrix_UB_32      -0.0377885000
_diffrn_orient_matrix_UB_33      0.0531053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12591
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.20
_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    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0388
_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 w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3411
_reflns_number_total             3951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-99.cif
_cod_data_source_block           zhiy3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7234518
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13