Substitution position tuning of the different aggregation-induced emission properties of four (1-naphthyl)vinyl(9-anthryl)vinylbenzene isomers: from ACQ to AIEE and AIE
Li, Ye-Xin; Pang, Mao-Ping; Zhang, Zhen-Wei; Li, Guo-Bao; Sun, Guo-Xin; RSC Advances 3 (2013) 14950–; doi:10.1039/c3ra40612a

data_7238974
_publ_section_title
;
 Substitution position tuning of the different aggregation-induced
 emission properties of four (1-naphthyl)vinyl(9-anthryl)vinylbenzene
 isomers: from ACQ to AIEE and AIE
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              14950
_journal_paper_doi               10.1039/c3ra40612a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C34 H24'
_chemical_formula_sum            'C34 H24'
_chemical_formula_weight         432.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-25
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.850(4)
_cell_length_b                   6.4351(18)
_cell_length_c                   22.782(6)
_cell_measurement_reflns_used    1092
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      28.7721
_cell_measurement_theta_min      3.1657
_cell_volume                     2357.1(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -42.00 17.00 1.0000 71.6100
omega____ theta____ kappa____ phi______ frames
- 17.1176 -77.0000 -180.0000 59

2 omega 20.00 45.00 1.0000 71.6100
omega____ theta____ kappa____ phi______ frames
- 17.1176 -77.0000 -60.0000 25

3 omega -11.00 86.00 1.0000 71.6100
omega____ theta____ kappa____ phi______ frames
- 17.1176 77.0000 60.0000 97

4 omega -69.00 -27.00 1.0000 71.6100
omega____ theta____ kappa____ phi______ frames
- -19.2269 116.0000 133.0000 42

5 omega -13.00 62.00 1.0000 71.6100
omega____ theta____ kappa____ phi______ frames
- 17.1176 77.0000 -120.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0048828000
_diffrn_orient_matrix_UB_12      -0.0007445000
_diffrn_orient_matrix_UB_13      -0.0298864000
_diffrn_orient_matrix_UB_21      -0.0067262000
_diffrn_orient_matrix_UB_22      0.1086256000
_diffrn_orient_matrix_UB_23      -0.0021310000
_diffrn_orient_matrix_UB_31      0.0433960000
_diffrn_orient_matrix_UB_32      0.0170003000
_diffrn_orient_matrix_UB_33      0.0130335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12323
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                1861
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra40612a.txt
_cod_data_source_block           111117b_lyx_03_55CIS
_cod_database_code               7238974
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32