#------------------------------------------------------------------------------
#$Date: 2023-10-28 02:48:04 +0300 (Sat, 28 Oct 2023) $
#$Revision: 287154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234111.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_7234111
loop_
_publ_author_name
'Mingdi Yang'
'Yan Zhang'
'Weiju Zhu'
'Huizhen Wang'
'Jing Huang'
'Longhuai Cheng'
'Hongping Zhou'
'Jieying Wu'
'Yupeng Tian'
_publ_section_title
;
 Difunctional chemosensor for Cu(ii) and Zn(ii) based on Schiff base
 modified anthryl derivative with aggregation-induced emission enhancement
 and piezochromic characteristics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1994
_journal_page_last               2002
_journal_paper_doi               10.1039/C4TC02616K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C29 H21 N O'
_chemical_formula_weight         399.470
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-10-31
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 101.249(9)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   24.405(18)
_cell_length_b                   7.319(5)
_cell_length_c                   11.824(9)
_cell_volume                     2071(3)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            c4tc02616k5.cif
_cod_data_source_block           l5
_cod_original_cell_volume        2071.4(30)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7234111
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
N1 N 0.4843(0) 0.3066(2) 0.8943(1) 1.000 4 e d Uani 0.0455(3)
C20 C 0.4297(0) 0.3232(2) 0.8278(1) 1.000 4 e d Uani 0.0418(3)
C23 C 0.5270(1) 0.3790(2) 0.8644(1) 1.000 4 e d Uani 0.0451(4)
H23 H 0.5223 0.4450 0.7959 1.000 4 e calc Uiso 0.05400
C17 C 0.3177(1) 0.3466(2) 0.7120(1) 1.000 4 e d Uani 0.0450(4)
C24 C 0.5822(1) 0.3609(2) 0.9338(1) 1.000 4 e d Uani 0.0429(4)
C18 C 0.3606(1) 0.4282(2) 0.6673(1) 1.000 4 e d Uani 0.0471(4)
H18 H 0.3520 0.4916 0.5979 1.000 4 e calc Uiso 0.05700
O1 O 0.5496(0) 0.1920(2) 1.0824(1) 1.000 4 e d Uani 0.0685(4)
H1 H 0.5206 0.1998 1.0341 1.000 4 e calc Uiso 0.10300
C21 C 0.3874(1) 0.2397(2) 0.8724(1) 1.000 4 e d Uani 0.0483(4)
H21 H 0.3961 0.1755 0.9414 1.000 4 e calc Uiso 0.05800
C25 C 0.6280(1) 0.4376(2) 0.8960(1) 1.000 4 e d Uani 0.0501(4)
H25 H 0.6222 0.5006 0.8264 1.000 4 e calc Uiso 0.06000
C26 C 0.6812(1) 0.4219(2) 0.9592(2) 1.000 4 e d Uani 0.0587(4)
H26 H 0.7112 0.4727 0.9323 1.000 4 e calc Uiso 0.07000
C19 C 0.4153(1) 0.4170(2) 0.7232(1) 1.000 4 e d Uani 0.0491(4)
H19 H 0.4430 0.4723 0.6913 1.000 4 e calc Uiso 0.05900
C22 C 0.3327(1) 0.2510(2) 0.8156(1) 1.000 4 e d Uani 0.0516(4)
H22 H 0.3051 0.1936 0.8468 1.000 4 e calc Uiso 0.06200
C28 C 0.6459(1) 0.2542(2) 1.1038(1) 1.000 4 e d Uani 0.0570(4)
H28 H 0.6524 0.1935 1.1742 1.000 4 e calc Uiso 0.06800
C16 C 0.2589(1) 0.3615(2) 0.6558(1) 1.000 4 e d Uani 0.0540(4)
H16 H 0.2343 0.2893 0.6869 1.000 4 e calc Uiso 0.06500
C29 C 0.5920(1) 0.2681(2) 1.0402(1) 1.000 4 e d Uani 0.0479(4)
C10 C 0.1487(1) 0.3439(2) 0.4441(1) 1.000 4 e d Uani 0.0534(4)
C1 C 0.1766(1) 0.4785(2) 0.5188(1) 1.000 4 e d Uani 0.0532(4)
C27 C 0.6898(1) 0.3302(2) 1.0629(2) 1.000 4 e d Uani 0.0593(4)
H27 H 0.7258 0.3194 1.1060 1.000 4 e calc Uiso 0.07100
C2 C 0.1471(1) 0.6335(2) 0.5465(1) 1.000 4 e d Uani 0.0568(4)
C7 C 0.0887(1) 0.6501(2) 0.4991(2) 1.000 4 e d Uani 0.0624(5)
C8 C 0.0622(1) 0.5155(3) 0.4263(2) 1.000 4 e d Uani 0.0666(5)
H8 H 0.0242 0.5276 0.3958 1.000 4 e calc Uiso 0.08000
C9 C 0.0903(1) 0.3632(2) 0.3974(1) 1.000 4 e d Uani 0.0591(5)
C11 C 0.1762(1) 0.1865(3) 0.4111(2) 1.000 4 e d Uani 0.0642(5)
H11 H 0.2142 0.1709 0.4400 1.000 4 e calc Uiso 0.07700
C15 C 0.2367(1) 0.4611(2) 0.5690(2) 1.000 4 e d Uani 0.0613(5)
H15 H 0.2611 0.5291 0.5343 1.000 4 e calc Uiso 0.07400
C4 C 0.1428(1) 0.9180(3) 0.6500(2) 1.000 4 e d Uani 0.0871(6)
H4 H 0.1604 1.0075 0.7001 1.000 4 e calc Uiso 0.10500
C6 C 0.0595(1) 0.8055(3) 0.5312(2) 1.000 4 e d Uani 0.0832(6)
H6 H 0.0216 0.8185 0.5009 1.000 4 e calc Uiso 0.10000
C5 C 0.0856(1) 0.9324(4) 0.6037(2) 1.000 4 e d Uani 0.0944(7)
H5 H 0.0655 1.0314 0.6236 1.000 4 e calc Uiso 0.11300
C14 C 0.0631(1) 0.2245(3) 0.3226(2) 1.000 4 e d Uani 0.0742(5)
H14 H 0.0250 0.2350 0.2929 1.000 4 e calc Uiso 0.08900
C13 C 0.0910(1) 0.0785(3) 0.2937(2) 1.000 4 e d Uani 0.0816(6)
H13 H 0.0723 -0.0096 0.2440 1.000 4 e calc Uiso 0.09800
C3 C 0.1728(1) 0.7739(3) 0.6222(2) 1.000 4 e d Uani 0.0703(5)
H3 H 0.2109 0.7669 0.6531 1.000 4 e calc Uiso 0.08400
C12 C 0.1486(1) 0.0593(3) 0.3388(2) 1.000 4 e d Uani 0.0772(6)
H12 H 0.1677 -0.0418 0.3187 1.000 4 e calc Uiso 0.09300
Dummy . 0.3635 0.8455 0.5007 . 4 e dum . .
Dummy1 . 0.6261 0.8343 0.7303 . 4 e dum . .
loop_
_atom_type_symbol
_atom_type_radius_bond
N 1.200
C 1.200
H 1.200
O 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C23 N1 C20 . . . 122.73(13) no
C21 C20 C19 . . . 118.27(13) no
C21 C20 N1 . . . 116.16(13) no
C19 C20 N1 . . . 125.56(12) no
N1 C23 C24 . . . 121.74(14) no
C22 C17 C18 . . . 117.27(14) no
C22 C17 C16 . . . 120.18(12) no
C18 C17 C16 . . . 122.54(14) no
C25 C24 C29 . . . 118.17(13) no
C25 C24 C23 . . . 119.81(14) no
C29 C24 C23 . . . 122.02(13) no
C19 C18 C17 . . . 121.54(14) no
C22 C21 C20 . . . 120.75(14) no
C26 C25 C24 . . . 121.54(15) no
C25 C26 C27 . . . 119.27(15) no
C18 C19 C20 . . . 120.64(13) no
C21 C22 C17 . . . 121.52(13) no
C27 C28 C29 . . . 120.12(16) no
C15 C16 C17 . . . 128.86(14) no
O1 C29 C28 . . . 118.90(14) no
O1 C29 C24 . . . 121.28(13) no
C28 C29 C24 . . . 119.82(14) no
C1 C10 C11 . . . 122.85(15) no
C1 C10 C9 . . . 119.72(15) no
C11 C10 C9 . . . 117.43(16) no
C10 C1 C2 . . . 120.09(15) no
C10 C1 C15 . . . 120.83(14) no
C2 C1 C15 . . . 119.08(15) no
C28 C27 C26 . . . 121.08(15) no
C1 C2 C3 . . . 122.80(16) no
C1 C2 C7 . . . 119.30(16) no
C3 C2 C7 . . . 117.89(16) no
C8 C7 C6 . . . 122.27(17) no
C8 C7 C2 . . . 119.53(15) no
C6 C7 C2 . . . 118.19(18) no
C7 C8 C9 . . . 122.12(16) no
C8 C9 C14 . . . 122.21(16) no
C8 C9 C10 . . . 119.23(16) no
C14 C9 C10 . . . 118.56(16) no
C12 C11 C10 . . . 121.78(17) no
C16 C15 C1 . . . 126.88(14) no
C3 C4 C5 . . . 120.4(2) no
C5 C6 C7 . . . 121.5(2) no
C6 C5 C4 . . . 120.8(2) no
C13 C14 C9 . . . 121.72(17) no
C14 C13 C12 . . . 119.97(19) no
C4 C3 C2 . . . 121.25(19) no
C11 C12 C13 . . . 120.54(18) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C23 . . 1.2808(19) no
N1 C20 . . 1.4132(19) no
C20 C21 . . 1.389(2) no
C20 C19 . . 1.398(2) no
C23 C24 . . 1.440(2) no
C17 C22 . . 1.396(2) no
C17 C18 . . 1.397(2) no
C17 C16 . . 1.462(2) no
C24 C25 . . 1.399(2) no
C24 C29 . . 1.409(2) no
C18 C19 . . 1.371(2) no
O1 C29 . . 1.3524(18) no
C21 C22 . . 1.374(2) no
C25 C26 . . 1.371(2) no
C26 C27 . . 1.378(3) no
C28 C27 . . 1.375(2) no
C28 C29 . . 1.386(2) no
C16 C15 . . 1.289(2) no
C10 C1 . . 1.407(2) no
C10 C11 . . 1.425(2) no
C10 C9 . . 1.432(2) no
C1 C2 . . 1.416(2) no
C1 C15 . . 1.477(2) no
C2 C3 . . 1.425(3) no
C2 C7 . . 1.432(2) no
C7 C8 . . 1.383(3) no
C7 C6 . . 1.431(3) no
C8 C9 . . 1.387(3) no
C9 C14 . . 1.423(3) no
C11 C12 . . 1.352(3) no
C4 C3 . . 1.360(3) no
C4 C5 . . 1.401(3) no
C6 C5 . . 1.339(3) no
C14 C13 . . 1.347(3) no
C13 C12 . . 1.409(3) no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-10-28T02:46:13+03:00
;
 Marked the 'Dummy' and 'Dummy1' atom sites as dummy atom sites.
;
