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_1518986
_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'
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_chemical_name_systematic        BDPM-DHT
_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_block_doi                 10.5517/cc13s4kl
_audit_creation_date             2014-01-09
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.349(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2686(2)
_cell_length_b                   7.53440(10)
_cell_length_c                   22.0069(5)
_cell_measurement_reflns_used    6600
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5630
_cell_measurement_theta_min      6.1820
_cell_volume                     1536.39(5)
_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
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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      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.7111
_diffrn_measurement_details
;
  1 omega   37.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 33

  2 omega   32.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 43

  3 omega -112.00  -21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 91

  4 omega   74.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 46

  5 omega    2.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -30.0000 69

  6 omega   27.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 96

  7 omega   79.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 44

  8 omega   -6.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  120.0000 73

  9 omega   40.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 30

 10 omega   37.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 29

 11 omega   38.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

 12 omega   38.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 86

 13 omega   40.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 43

 14 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

 15 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 26

 16 omega   41.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 27

 17 omega   38.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 64

 18 omega   38.00  146.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 108

 19 omega   89.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  150.0000 87

 20 omega   38.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -108.0000 25

 21 omega   38.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 25

 22 omega   43.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -30.0000 27

 23 omega   40.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -60.0000 119
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1245981000
_diffrn_orient_matrix_UB_12      -0.0927977000
_diffrn_orient_matrix_UB_13      0.0325311000
_diffrn_orient_matrix_UB_21      -0.0874306000
_diffrn_orient_matrix_UB_22      -0.0071974000
_diffrn_orient_matrix_UB_23      -0.0603231000
_diffrn_orient_matrix_UB_31      0.0670132000
_diffrn_orient_matrix_UB_32      -0.1820300000
_diffrn_orient_matrix_UB_33      -0.0142777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.64
_diffrn_reflns_theta_min         6.21
_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    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33995
_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    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.055
_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   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0900P)^2^+0.7493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                4106
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00900f2.cif
_cod_data_source_block           kai6cult
_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)
_cod_database_code               1518986
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13