Polymorphism-Dependent and Switchable Emission of Butterfly-Like Bis(diarylmethylene)dihydroanthracenes
He, Zikai; Zhang, Liuqing; Mei, Ju; Zhang, Tian; Lam, Jacky W. Y.; Shuai, Zhigang; Dong, Yong Qiang; Tang, Ben Zhong; Chemistry of Materials 27 (2015) 6601–; doi:10.1021/acs.chemmater.5b02280

data_4003182
_publ_section_title
;
 Polymorphism-Dependent and Switchable Emission of Butterfly-Like
 Bis(diarylmethylene)dihydroanthracenes
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6601
_journal_paper_doi               10.1021/acs.chemmater.5b02280
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-11
_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                 91.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.04620(10)
_cell_length_b                   22.0677(2)
_cell_length_c                   14.11020(10)
_cell_measurement_reflns_used    16406
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5000
_cell_measurement_theta_min      9.6080
_cell_volume                     2816.25(4)
_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
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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_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 0.9934
_diffrn_measured_fraction_theta_max 0.9544
_diffrn_measurement_details
;
  1 omega   40.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 39

  2 omega  -14.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000   30.0000 83

  3 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -60.0000 90

  4 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  150.0000 100

  5 omega  -15.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000 -150.0000 100

  6 omega -141.00 -114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -90.0000 27

  7 omega -112.00  -53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -90.0000 59

  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 35

  9 omega   37.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 33

 10 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 26

 11 omega   57.00  145.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  120.0000 88

 12 omega   38.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -150.0000 30

 13 omega   44.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 26

 14 omega   87.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  150.0000 90

 15 omega   86.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -64.0000   60.0000 41

 16 omega   68.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 58

 17 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 26

 18 omega   42.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 27

 19 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

 20 omega   39.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 88

 21 omega   39.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 33

 22 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

 23 omega   43.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -64.0000   60.0000 28

 24 omega   38.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -60.0000 138

 25 omega -112.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000   90.0000 94

 26 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -150.0000 100

 27 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  -30.0000 100

 28 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   60.0000 90

 29 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 100

 30 omega   84.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000   90.0000 94

 31 omega   76.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 102

 32 omega   80.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -60.0000 76
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1037273000
_diffrn_orient_matrix_UB_12      -0.0535170000
_diffrn_orient_matrix_UB_13      -0.0208488000
_diffrn_orient_matrix_UB_21      -0.0014145000
_diffrn_orient_matrix_UB_22      -0.0182899000
_diffrn_orient_matrix_UB_23      0.1053258000
_diffrn_orient_matrix_UB_31      -0.1351370000
_diffrn_orient_matrix_UB_32      -0.0409245000
_diffrn_orient_matrix_UB_33      -0.0198203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         9.65
_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    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32440
_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    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.030
_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     361
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0408P)^2^+0.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4600
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b02280_si_003.cif
_cod_data_source_block           PDHA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4003182
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13