Branching effect for aggregation-induced emission in fluorophores containing imine and triphenylamine structures
Li, Chunchun; Yang, Wen; Zhou, Weiqun; Zhang, Mengmeng; Xue, Renyu; Li, Mengying; Cheng, Zhongqin; New J. Chem. 40 (2016) 8837–; doi:10.1039/C6NJ01558A

data_7055752
_publ_section_title
;
 Branching effect for aggregation-induced emission in fluorophores
 containing imine and triphenylamine structures
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8837
_journal_paper_doi               10.1039/C6NJ01558A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C36 H35 N5'
_chemical_formula_sum            'C36 H35 N5'
_chemical_formula_weight         537.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-07-22 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.266(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6424(10)
_cell_length_b                   9.5888(8)
_cell_length_c                   20.3871(11)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    297.56(19)
_cell_measurement_theta_max      24.9580
_cell_measurement_theta_min      3.9050
_cell_volume                     2903.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.56(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -104.00  -58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327 -178.0000 -150.0000 46

  2 omega  -85.00  -59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327 -178.0000  120.0000 26

  3 omega  -25.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -99.0000  150.0000 34

  4 omega  -91.00  -11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -37.0000   60.0000 80

  5 omega  -25.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -99.0000    0.0000 25

  6 omega  -92.00  -42.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -19.0000    0.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0359054000
_diffrn_orient_matrix_UB_12      -0.0363009000
_diffrn_orient_matrix_UB_13      0.0239890000
_diffrn_orient_matrix_UB_21      0.0296823000
_diffrn_orient_matrix_UB_22      0.0554629000
_diffrn_orient_matrix_UB_23      -0.0007263000
_diffrn_orient_matrix_UB_31      -0.0105298000
_diffrn_orient_matrix_UB_32      0.0328224000
_diffrn_orient_matrix_UB_33      0.0276747000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8433
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.0016(6)
_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   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0487
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                1893
_reflns_number_total             2964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01558a1.cif
_cod_data_source_block           g150924a
_cod_depositor_comments
'Adding full bibliography for 7055752--7055753.cif.'
_cod_original_cell_volume        2903.8(3)
_cod_database_code               7055752
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_olex2_date_sample_data_collection 2015-09-24
_olex2_submission_special_instructions 'No special instructions were received'