#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100814
loop_
_publ_author_name
'Ben Tang'
'Yongqiang Dong'
'Matthias Haussler'
'Jacky W.Y Lam'
'Hui Tong'
_publ_section_title
;
Tunable Aggregation-Induced Emission of Novel
Dibenzofulvene Derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515798f
_journal_year                    2006
_chemical_formula_sum            'C26 H19 N'
_chemical_formula_weight         345.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.409(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6320(18)
_cell_length_b                   9.2506(15)
_cell_length_c                   18.993(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1800.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.274
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.4454(3) 0.7199(4) 0.51282(18) 0.0405(8) Uani 1 1 d . . .
H1A H 0.3828 0.6836 0.5317 0.049 Uiso 1 1 d R . .
H1B H 0.4942 0.6470 0.5030 0.049 Uiso 1 1 d R . .
C1A C 0.8043(3) 0.6023(4) 0.43272(16) 0.0255(7) Uani 1 1 d . . .
C2A C 0.7927(3) 0.6422(4) 0.36075(17) 0.0295(7) Uani 1 1 d . . .
H2AA H 0.7460 0.7271 0.3413 0.035 Uiso 1 1 calc R . .
C3A C 0.8502(3) 0.5566(5) 0.31722(18) 0.0342(8) Uani 1 1 d . . .
H3AA H 0.8413 0.5827 0.2678 0.041 Uiso 1 1 calc R . .
C4A C 0.9199(3) 0.4344(5) 0.34550(19) 0.0380(9) Uani 1 1 d . . .
H4AA H 0.9626 0.3804 0.3161 0.046 Uiso 1 1 calc R . .
C5A C 0.9285(3) 0.3891(5) 0.41679(19) 0.0344(8) Uani 1 1 d . . .
H5AA H 0.9734 0.3027 0.4355 0.041 Uiso 1 1 calc R . .
C6A C 0.8699(3) 0.4735(4) 0.45959(17) 0.0269(7) Uani 1 1 d . . .
C7A C 0.8624(3) 0.4504(4) 0.53424(18) 0.0273(7) Uani 1 1 d . . .
C8A C 0.9102(3) 0.3381(4) 0.5825(2) 0.0328(8) Uani 1 1 d . . .
H8AA H 0.9538 0.2584 0.5679 0.039 Uiso 1 1 calc R . .
C9A C 0.8935(3) 0.3442(5) 0.6517(2) 0.0352(8) Uani 1 1 d . . .
H9AA H 0.9267 0.2687 0.6854 0.042 Uiso 1 1 calc R . .
C10A C 0.8284(3) 0.4596(5) 0.6727(2) 0.0361(8) Uani 1 1 d . . .
H10A H 0.8181 0.4618 0.7209 0.043 Uiso 1 1 calc R . .
C11A C 0.7780(3) 0.5722(5) 0.62508(19) 0.0338(8) Uani 1 1 d . . .
H11A H 0.7330 0.6502 0.6401 0.041 Uiso 1 1 calc R . .
C12A C 0.7950(3) 0.5680(4) 0.55505(17) 0.0252(6) Uani 1 1 d . . .
C13A C 0.7562(3) 0.6691(4) 0.49242(17) 0.0259(7) Uani 1 1 d . . .
C14A C 0.6921(3) 0.7960(4) 0.48981(17) 0.0239(6) Uani 1 1 d . . .
C15A C 0.6437(3) 0.8571(4) 0.55119(17) 0.0272(7) Uani 1 1 d . . .
C16A C 0.5205(3) 0.8196(4) 0.55876(18) 0.0300(7) Uani 1 1 d . . .
C17A C 0.4718(3) 0.8897(4) 0.61118(18) 0.0312(7) Uani 1 1 d . . .
H17A H 0.3886 0.8643 0.6170 0.037 Uiso 1 1 calc R . .
C18A C 0.5453(4) 0.9969(5) 0.65483(19) 0.0363(8) Uani 1 1 d . . .
H18A H 0.5104 1.0460 0.6893 0.044 Uiso 1 1 calc R . .
C19A C 0.6666(4) 1.0325(5) 0.64891(18) 0.0362(8) Uani 1 1 d . . .
H19A H 0.7176 1.1028 0.6804 0.043 Uiso 1 1 calc R . .
C20A C 0.7147(3) 0.9638(4) 0.59571(18) 0.0316(7) Uani 1 1 d . . .
H20A H 0.7977 0.9909 0.5900 0.038 Uiso 1 1 calc R . .
C21A C 0.6679(3) 0.8929(4) 0.42560(17) 0.0275(7) Uani 1 1 d . . .
C22A C 0.7703(3) 0.9753(4) 0.41308(19) 0.0331(8) Uani 1 1 d . . .
H22A H 0.8549 0.9686 0.4458 0.040 Uiso 1 1 calc R . .
C23A C 0.7491(4) 1.0668(5) 0.3531(2) 0.0376(8) Uani 1 1 d . . .
H23A H 0.8194 1.1211 0.3445 0.045 Uiso 1 1 calc R . .
C24A C 0.6261(4) 1.0790(5) 0.30606(19) 0.0395(9) Uani 1 1 d . . .
H24A H 0.6123 1.1398 0.2644 0.047 Uiso 1 1 calc R . .
C25A C 0.5237(3) 1.0034(5) 0.31926(18) 0.0355(8) Uani 1 1 d . . .
H25A H 0.4386 1.0150 0.2877 0.043 Uiso 1 1 calc R . .
C26A C 0.5436(3) 0.9094(4) 0.37877(18) 0.0316(7) Uani 1 1 d . . .
H26A H 0.4723 0.8568 0.3873 0.038 Uiso 1 1 calc R . .
N1B N 1.0691(3) 0.4027(4) 1.01511(18) 0.0397(7) Uani 1 1 d . . .
H1C H 1.0142 0.3268 1.0058 0.048 Uiso 1 1 d R . .
H1D H 1.1521 0.3719 1.0313 0.048 Uiso 1 1 d R . .
C1B C 0.6391(3) 0.2785(4) 0.93978(18) 0.0285(7) Uani 1 1 d . . .
C2B C 0.5804(3) 0.3138(4) 0.86759(19) 0.0312(7) Uani 1 1 d . . .
H2BA H 0.6039 0.4000 0.8471 0.037 Uiso 1 1 calc R . .
C3B C 0.4864(3) 0.2211(5) 0.8254(2) 0.0360(8) Uani 1 1 d . . .
H3BA H 0.4466 0.2445 0.7758 0.043 Uiso 1 1 calc R . .
C4B C 0.4503(3) 0.0955(5) 0.8547(2) 0.0382(9) Uani 1 1 d . . .
H4BA H 0.3850 0.0347 0.8254 0.046 Uiso 1 1 calc R . .
C5B C 0.5093(3) 0.0582(5) 0.9267(2) 0.0367(8) Uani 1 1 d . . .
H5BA H 0.4848 -0.0279 0.9469 0.044 Uiso 1 1 calc R . .
C6B C 0.6040(3) 0.1479(4) 0.96860(18) 0.0298(7) Uani 1 1 d . . .
C7B C 0.6837(3) 0.1334(4) 1.04380(18) 0.0286(7) Uani 1 1 d . . .
C8B C 0.6842(3) 0.0223(4) 1.09351(19) 0.0325(7) Uani 1 1 d . . .
H8BA H 0.6277 -0.0586 1.0803 0.039 Uiso 1 1 calc R . .
C9B C 0.7686(3) 0.0328(5) 1.1620(2) 0.0369(8) Uani 1 1 d . . .
H9BA H 0.7710 -0.0416 1.1968 0.044 Uiso 1 1 calc R . .
C10B C 0.8504(4) 0.1520(5) 1.1806(2) 0.0375(8) Uani 1 1 d . . .
H10B H 0.9080 0.1573 1.2283 0.045 Uiso 1 1 calc R . .
C11B C 0.8505(3) 0.2635(4) 1.13161(18) 0.0322(8) Uani 1 1 d . . .
H11B H 0.9063 0.3448 1.1453 0.039 Uiso 1 1 calc R . .
C12B C 0.7660(3) 0.2523(4) 1.06141(18) 0.0280(7) Uani 1 1 d . . .
C13B C 0.7420(3) 0.3517(4) 0.99759(16) 0.0276(7) Uani 1 1 d . . .
C14B C 0.8000(3) 0.4793(4) 0.99318(16) 0.0248(6) Uani 1 1 d . . .
C15B C 0.9078(3) 0.5437(4) 1.05295(16) 0.0255(7) Uani 1 1 d . . .
C16B C 1.0368(3) 0.5044(4) 1.06138(18) 0.0301(7) Uani 1 1 d . . .
C17B C 1.1350(3) 0.5730(4) 1.11556(19) 0.0321(7) Uani 1 1 d . . .
H17B H 1.2236 0.5458 1.1225 0.039 Uiso 1 1 calc R . .
C18B C 1.1029(3) 0.6796(5) 1.15865(18) 0.0343(8) Uani 1 1 d . . .
H18B H 1.1701 0.7265 1.1944 0.041 Uiso 1 1 calc R . .
C19B C 0.9761(4) 0.7188(5) 1.15060(19) 0.0362(8) Uani 1 1 d . . .
H19B H 0.9550 0.7910 1.1811 0.043 Uiso 1 1 calc R . .
C20B C 0.8779(3) 0.6519(4) 1.09725(17) 0.0318(7) Uani 1 1 d . . .
H20B H 0.7896 0.6800 1.0909 0.038 Uiso 1 1 calc R . .
C21B C 0.7587(3) 0.5762(4) 0.92820(17) 0.0292(7) Uani 1 1 d . . .
C22B C 0.8405(3) 0.5965(4) 0.88156(17) 0.0328(8) Uani 1 1 d . . .
H22B H 0.9216 0.5473 0.8905 0.039 Uiso 1 1 calc R . .
C23B C 0.8010(4) 0.6891(5) 0.82254(19) 0.0406(9) Uani 1 1 d . . .
H23B H 0.8566 0.7049 0.7916 0.049 Uiso 1 1 calc R . .
C24B C 0.6818(4) 0.7588(5) 0.8079(2) 0.0452(10) Uani 1 1 d . . .
H24B H 0.6545 0.8191 0.7662 0.054 Uiso 1 1 calc R . .
C25B C 0.6027(4) 0.7406(5) 0.8544(2) 0.0413(9) Uani 1 1 d . . .
H25B H 0.5220 0.7906 0.8454 0.050 Uiso 1 1 calc R . .
C26B C 0.6418(3) 0.6483(5) 0.91460(19) 0.0342(8) Uani 1 1 d . . .
H26B H 0.5871 0.6354 0.9463 0.041 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C16A 1.371(5) . ?
C1A C2A 1.389(4) . ?
C1A C6A 1.407(5) . ?
C1A C13A 1.495(4) . ?
C2A C3A 1.398(5) . ?
C3A C4A 1.379(6) . ?
C4A C5A 1.397(5) . ?
C5A C6A 1.388(5) . ?
C6A C7A 1.457(5) . ?
C7A C8A 1.389(5) . ?
C7A C12A 1.416(5) . ?
C8A C9A 1.373(5) . ?
C9A C10A 1.387(6) . ?
C10A C11A 1.390(5) . ?
C11A C12A 1.389(5) . ?
C12A C13A 1.483(4) . ?
C13A C14A 1.352(5) . ?
C14A C21A 1.480(5) . ?
C14A C15A 1.504(4) . ?
C15A C20A 1.386(5) . ?
C15A C16A 1.399(4) . ?
C16A C17A 1.398(5) . ?
C17A C18A 1.391(6) . ?
C18A C19A 1.365(5) . ?
C19A C20A 1.401(5) . ?
C21A C26A 1.392(5) . ?
C21A C22A 1.400(5) . ?
C22A C23A 1.389(5) . ?
C23A C24A 1.378(5) . ?
C24A C25A 1.372(6) . ?
C25A C26A 1.397(5) . ?
N1B C16B 1.392(5) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.417(5) . ?
C1B C13B 1.491(5) . ?
C2B C3B 1.397(5) . ?
C3B C4B 1.386(6) . ?
C4B C5B 1.388(5) . ?
C5B C6B 1.382(5) . ?
C6B C7B 1.461(5) . ?
C7B C12B 1.390(5) . ?
C7B C8B 1.395(5) . ?
C8B C9B 1.374(5) . ?
C9B C10B 1.390(6) . ?
C10B C11B 1.390(5) . ?
C11B C12B 1.400(5) . ?
C12B C13B 1.488(5) . ?
C13B C14B 1.346(5) . ?
C14B C21B 1.494(5) . ?
C14B C15B 1.505(4) . ?
C15B C16B 1.387(4) . ?
C15B C20B 1.397(5) . ?
C16B C17B 1.408(5) . ?
C17B C18B 1.382(6) . ?
C18B C19B 1.364(5) . ?
C19B C20B 1.392(5) . ?
C21B C26B 1.373(5) . ?
C21B C22B 1.409(5) . ?
C22B C23B 1.384(5) . ?
C23B C24B 1.383(6) . ?
C24B C25B 1.381(6) . ?
C25B C26B 1.399(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10161147
