Dual fluorescence of tetraphenylethylene-substituted pyrenes with aggregation-induced emission characteristics for white-light emission.
Feng, Xing; Qi, Chunxuan; Feng, Hai-Tao; Zhao, Zheng; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Qin, Anjun; Tang, Ben Zhong; Chemical science 9 (2018) 5679–5687; doi:10.1039/c8sc01709c

data_1549493
_publ_section_title
;
 Dual fluorescence of tetraphenylethylene-substituted pyrenes with
 aggregation-induced emission characteristics for white-light emission.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              5679
_journal_page_last               5687
_journal_paper_doi               10.1039/c8sc01709c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C50 H46 N2'
_chemical_formula_sum            'C50 H46 N2'
_chemical_formula_weight         674.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-04-13 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                65.241(5)
_cell_angle_beta                 89.939(4)
_cell_angle_gamma                69.932(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1039(4)
_cell_length_b                   14.5087(9)
_cell_length_c                   15.0844(8)
_cell_measurement_reflns_used    5102
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      74.7910
_cell_measurement_theta_min      3.6150
_cell_volume                     1859.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     40.00 141.00   1.00    5.00    --  110.57 -30.00-150.00  101
  2  \w    -68.00  30.00   1.00    2.00    --  -40.57  57.00  30.00   98
  3  \w    -72.00  37.00   1.00    2.00    --  -40.57  77.00-120.00  109
  4  \w    -70.00  33.00   1.00    2.00    --  -40.57  57.00 150.00  103
  5  \w    143.00 178.00   1.00    5.00    --  110.57  45.00-150.00   35
  6  \w     87.00 127.00   1.00    5.00    --  110.57  45.00-150.00   40
  7  \w     38.00 138.00   1.00    5.00    --  110.57 -30.00  30.00  100
  8  \w     90.00 170.00   1.00    5.00    --  110.57  45.00  30.00   80
  9  \w     45.00 121.00   1.00    5.00    --  110.57-125.00-150.00   76
 10  \w     32.00 141.00   1.00    5.00    --  110.57 -77.00   0.00  109
 11  \w     28.00  88.00   1.00    5.00    --  110.57 -94.00-150.00   60
 12  \w     26.00 108.00   1.00    5.00    --  110.57 -94.00 -90.00   82
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0500775000
_diffrn_orient_matrix_UB_12      0.0460992000
_diffrn_orient_matrix_UB_13      -0.1002423000
_diffrn_orient_matrix_UB_21      0.1530483000
_diffrn_orient_matrix_UB_22      -0.0846378000
_diffrn_orient_matrix_UB_23      0.0472650000
_diffrn_orient_matrix_UB_31      -0.0343114000
_diffrn_orient_matrix_UB_32      -0.0815792000
_diffrn_orient_matrix_UB_33      -0.0270258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10336
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.623
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01709c2.cif
_cod_data_source_block           feng2a
_cod_depositor_comments
'Adding full bibliography for 1549492--1549493.cif.'
_cod_original_cell_volume        1859.55(19)
_cod_database_code               1549493
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C50H46N2
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
2.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              77551
_olex2_date_sample_data_collection 2017-06-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.855