Aggregation-induced emission and aggregation-promoted photochromism of bis(diphenylmethylene)dihydroacenes
He, Zikai; Shan, Liang; Mei, Ju; Wang, Hong; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Gu, Xiao; Miao, Qian; Tang, Ben Zhong; Chem. Sci. 6 (2015) 3538–; doi:10.1039/C5SC00900F

data_1518984
_publ_section_title
;
 Aggregation-induced emission and aggregation-promoted photochromism of
 bis(diphenylmethylene)dihydroacenes
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3538
_journal_paper_doi               10.1039/C5SC00900F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C44 H30, C H Cl3'
_chemical_formula_sum            'C45 H31 Cl3'
_chemical_formula_weight         678.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-15
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2014-09-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.222(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6681(2)
_cell_length_b                   17.2389(4)
_cell_length_c                   20.8625(5)
_cell_measurement_reflns_used    11631
_cell_measurement_temperature    173.1(5)
_cell_measurement_theta_max      71.2750
_cell_measurement_theta_min      4.9500
_cell_volume                     3477.07(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      173.1(5)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9650
_diffrn_measured_fraction_theta_max 0.7848
_diffrn_measurement_details
;
  1 omega   43.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 28

  2 omega  -36.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 62

  3 omega  -72.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 33

  4 omega -125.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  150.0000 97

  5 omega -108.00  -23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 85

  6 omega   -3.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  120.0000 79

  7 omega  -71.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000  -30.0000 66

  8 omega -107.00  -41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -64.0000    0.0000 66

  9 omega  -85.00  -42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -50.0000 -180.0000 43

 10 omega   44.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

 11 omega   43.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 26

 12 omega  123.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 25

 13 omega   87.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  -60.0000 90

 14 omega   44.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000    0.0000 27

 15 omega   38.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 64

 16 omega   45.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 26

 17 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 31

 18 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -30.0000 31

 19 omega   39.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -150.0000 32

 20 omega   38.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 108

 21 omega   41.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000   90.0000 135

 22 omega   39.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25

 23 omega   38.00  137.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000    5.5974 99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0086640000
_diffrn_orient_matrix_UB_12      -0.0843856000
_diffrn_orient_matrix_UB_13      0.0239718000
_diffrn_orient_matrix_UB_21      -0.0602962000
_diffrn_orient_matrix_UB_22      -0.0285753000
_diffrn_orient_matrix_UB_23      -0.0642685000
_diffrn_orient_matrix_UB_31      0.1472165000
_diffrn_orient_matrix_UB_32      -0.0067334000
_diffrn_orient_matrix_UB_33      -0.0274208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16573
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.33
_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    2.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0927P)^2^+3.5376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                5309
_reflns_number_total             5865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00900f2.cif
_cod_data_source_block           kai2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 1518983--1518986.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518984
_reflns_odcompleteness_completeness 96.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97