#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:25:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021080.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_4021080
loop_
_publ_author_name
'Xuefeng Guo'
'Yucheng Zhou'
'Deqing Zhang'
'Bing Yin'
'Zhiliang Liu'
'Caiming Liu'
'Zhengliang Lu'
'Yuanhe Huang'
'Daoben Zhu'
_publ_section_title
;
 7-Trifluoromethylquinoline-Functionalized Luminescent
 Photochromic Spiropyran with the Stable
 Merocyanine Species Both in Solution and in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo0487799
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H19 F3 N2 O'
_chemical_formula_weight         396.40
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.307(2)
_cell_length_b                   6.9899(14)
_cell_length_c                   12.560(3)
_cell_measurement_temperature    293(2)
_cell_volume                     959.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.373
_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/m'
_cod_database_code               4021080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
C1 C 0.6327(8) 0.2500 -0.0581(8) 0.062(3) Uani 1 2 d S . .
H1A H 0.6028 0.2500 -0.1344 0.074 Uiso 1 2 calc SR . .
C2 C 0.7573(8) 0.2500 -0.0167(6) 0.049(2) Uani 1 2 d S . .
C3 C 0.8088(8) 0.2500 0.0938(6) 0.045(2) Uani 1 2 d S . .
C4 C 0.7215(8) 0.2500 0.1647(7) 0.050(2) Uani 1 2 d S . .
C5 C 0.7640(8) 0.2500 0.2769(8) 0.063(3) Uani 1 2 d S . .
H5A H 0.8477 0.2500 0.3100 0.076 Uiso 1 2 calc SR . .
C6 C 0.6809(9) 0.2500 0.3404(8) 0.076(3) Uani 1 2 d S . .
H6A H 0.7089 0.2500 0.4168 0.091 Uiso 1 2 calc SR . .
C7 C 0.5547(8) 0.2500 0.2905(6) 0.063(3) Uani 1 2 d S . .
C8 C 0.5154(8) 0.2500 0.1799(8) 0.074(3) Uani 1 2 d S . .
H8A H 0.4318 0.2500 0.1464 0.088 Uiso 1 2 calc SR . .
C9 C 0.6003(9) 0.2500 0.1137(8) 0.073(3) Uani 1 2 d S . .
C10 C 0.4701(12) 0.2500 0.3622(13) 0.135(9) Uani 1 2 d S . .
C11 C 0.8295(9) 0.2500 -0.0952(7) 0.073(3) Uani 1 2 d S . .
H11A H 0.7862 0.2500 -0.1690 0.087 Uiso 1 2 calc SR . .
C12 C 0.9546(8) 0.2500 -0.0744(8) 0.070(3) Uani 1 2 d S . .
H12A H 1.0012 0.2500 -0.0016 0.084 Uiso 1 2 calc SR . .
C13 C 1.1100(9) 0.2500 -0.4229(8) 0.070(3) Uani 1 2 d S . .
H13A H 1.0457 0.2500 -0.4864 0.084 Uiso 1 2 calc SR . .
C14 C 1.2256(9) 0.2500 -0.4301(8) 0.072(3) Uani 1 2 d S . .
H14A H 1.2408 0.2500 -0.4994 0.087 Uiso 1 2 calc SR . .
C15 C 1.3222(8) 0.2500 -0.3390(9) 0.072(3) Uani 1 2 d S . .
H15A H 1.4016 0.2500 -0.3473 0.087 Uiso 1 2 calc SR . .
C16 C 1.3029(8) 0.2500 -0.2312(8) 0.066(3) Uani 1 2 d S . .
H16A H 1.3668 0.2500 -0.1674 0.079 Uiso 1 2 calc SR . .
C17 C 1.1850(8) 0.2500 -0.2297(6) 0.049(2) Uani 1 2 d S . .
C18 C 1.0171(7) 0.2500 -0.1618(5) 0.040(2) Uani 1 2 d S . .
C19 C 0.9700(7) 0.2500 -0.2822(6) 0.055(3) Uani 1 2 d S . .
C20 C 1.0868(7) 0.2500 -0.3206(6) 0.046(2) Uani 1 2 d S . .
C21 C 0.8946(5) 0.0697(9) -0.3243(4) 0.067(2) Uani 1 1 d . . .
H21A H 0.8674 0.0736 -0.4033 0.100 Uiso 1 1 calc R . .
H21B H 0.8249 0.0646 -0.2941 0.100 Uiso 1 1 calc R . .
H21C H 0.9444 -0.0418 -0.3019 0.100 Uiso 1 1 calc R . .
C22 C 1.2190(7) 0.2500 -0.0191(6) 0.063(3) Uani 1 2 d S . .
H22A H 1.1697 0.2500 0.0328 0.094 Uiso 1 2 calc SR . .
H22B H 1.2697 0.3621 -0.0082 0.094 Uiso 0.50 1 calc PR . .
H22C H 1.2697 0.1379 -0.0082 0.094 Uiso 0.50 1 calc PR . .
N1 N 0.5510(6) 0.2500 0.0008(7) 0.082(3) Uani 1 2 d S . .
N2 N 1.1379(6) 0.2500 -0.1335(5) 0.049(2) Uani 1 2 d S . .
O1 O 0.9208(5) 0.2500 0.1442(4) 0.082(2) Uani 1 2 d S . .
F1 F 0.5095(7) 0.2500 0.4597(6) 0.186(5) Uani 1 2 d S . .
F2 F 0.4175(12) 0.065(2) 0.3593(13) 0.138(5) Uani 0.50 1 d P . .
F3 F 0.3635(13) 0.2500 0.3165(12) 0.303(12) Uani 1 2 d S . .
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
C1 N1 1.324(10) . ?
C1 C2 1.370(9) . ?
C2 C3 1.359(9) . ?
C2 C11 1.433(11) . ?
C3 O1 1.261(8) . ?
C3 C4 1.491(11) . ?
C4 C9 1.355(10) . ?
C4 C5 1.366(10) . ?
C5 C6 1.380(11) . ?
C6 C7 1.402(11) . ?
C7 C8 1.345(11) . ?
C7 C10 1.473(13) . ?
C8 C9 1.424(12) . ?
C9 N1 1.382(9) . ?
C10 F1 1.191(14) . ?
C10 F3 1.194(16) . ?
C10 F2 1.418(15) . ?
C10 F2 1.418(15) 4_565 ?
C11 C12 1.371(10) . ?
C12 C18 1.451(11) . ?
C13 C14 1.333(10) . ?
C13 C20 1.376(10) . ?
C14 C15 1.362(11) . ?
C15 C16 1.427(11) . ?
C16 C17 1.338(11) . ?
C17 C20 1.372(9) . ?
C17 N2 1.441(10) . ?
C18 N2 1.320(8) . ?
C18 C19 1.468(10) . ?
C19 C20 1.519(11) . ?
C19 C21 1.537(6) . ?
C19 C21 1.537(6) 4_565 ?
C22 N2 1.491(9) . ?
F2 F3 1.470(14) . ?
F3 F2 1.470(14) 4_565 ?
