#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/08/4020883.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_4020883
loop_
_publ_author_name
'Radek Pohl'
'Victor A. Montes'
'Joseph Shinar'
'Pavel Anzenbacher Jr.'
_publ_section_title
;
 Red-Green-Blue Emission from
 Tris(5-aryl-8-quinolinolate)Al(III) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1723
_journal_page_last               1725
_journal_paper_doi               10.1021/jo035602q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H24 B N O3'
_chemical_formula_weight         361.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1267(12)
_cell_length_b                   19.345(4)
_cell_length_c                   16.534(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1953.3(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.228
_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/c'
_cod_database_code               4020883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.5552(2) 0.34993(7) 0.30756(8) 0.0319(3) Uani 1 1 d U . .
C2 C 0.7221(3) 0.32287(9) 0.27304(10) 0.0386(4) Uani 1 1 d U . .
H2 H 0.7584 0.2755 0.2852 0.046 Uiso 1 1 d R . .
C3 C 0.8480(3) 0.35853(9) 0.21937(10) 0.0383(4) Uani 1 1 d U . .
H3 H 0.9725 0.3370 0.1981 0.046 Uiso 1 1 d R . .
C4 C 0.7920(3) 0.42473(8) 0.19796(9) 0.0286(3) Uani 1 1 d U . .
H4 H 0.8750 0.4503 0.1612 0.034 Uiso 1 1 d R . .
C4A C 0.6092(2) 0.45619(7) 0.23037(8) 0.0216(3) Uani 1 1 d U . .
C5 C 0.5346(2) 0.52469(7) 0.20868(8) 0.0214(3) Uani 1 1 d U . .
C6 C 0.3569(2) 0.54924(7) 0.24578(9) 0.0255(3) Uani 1 1 d U . .
H6 H 0.3027 0.5944 0.2308 0.031 Uiso 1 1 d R . .
C7 C 0.2501(3) 0.51164(7) 0.30373(9) 0.0289(3) Uani 1 1 d U . .
H7 H 0.1273 0.5312 0.3281 0.035 Uiso 1 1 d R . .
C8 C 0.3221(3) 0.44660(7) 0.32566(9) 0.0259(3) Uani 1 1 d U . .
C8A C 0.4998(2) 0.41644(7) 0.28706(8) 0.0233(3) Uani 1 1 d U . .
B9 B 0.6354(3) 0.57151(8) 0.14429(10) 0.0224(3) Uani 1 1 d U . .
O10 O 0.79387(17) 0.55252(5) 0.09505(6) 0.0262(2) Uani 1 1 d U . .
C11 C 0.8065(2) 0.60712(8) 0.03402(8) 0.0248(3) Uani 1 1 d U . .
C12 C 0.7092(2) 0.67052(8) 0.07673(9) 0.0259(3) Uani 1 1 d U . .
O13 O 0.56265(17) 0.63789(5) 0.13137(6) 0.0280(3) Uani 1 1 d U . .
C14 C 0.6682(3) 0.58322(9) -0.04112(9) 0.0360(4) Uani 1 1 d U . .
H14A H 0.7363 0.5442 -0.0648 0.054 Uiso 1 1 d R . .
H14B H 0.5258 0.5702 -0.0261 0.054 Uiso 1 1 d R . .
H14C H 0.6541 0.6203 -0.0798 0.054 Uiso 1 1 d R . .
C15 C 1.0434(3) 0.61479(9) 0.01512(10) 0.0331(4) Uani 1 1 d U . .
H15A H 1.0887 0.5736 -0.0112 0.050 Uiso 1 1 d R . .
H15B H 1.0564 0.6537 -0.0203 0.050 Uiso 1 1 d R . .
H15C H 1.1346 0.6219 0.0644 0.050 Uiso 1 1 d R . .
C16 C 0.5771(3) 0.72000(9) 0.02144(11) 0.0380(4) Uani 1 1 d U . .
H16A H 0.5241 0.7573 0.0528 0.057 Uiso 1 1 d R . .
H16B H 0.6680 0.7382 -0.0182 0.057 Uiso 1 1 d R . .
H16C H 0.4554 0.6958 -0.0055 0.057 Uiso 1 1 d R . .
C17 C 0.8786(3) 0.71059(9) 0.12990(10) 0.0362(4) Uani 1 1 d U . .
H17A H 0.8083 0.7487 0.1545 0.054 Uiso 1 1 d R . .
H17B H 0.9447 0.6809 0.1715 0.054 Uiso 1 1 d R . .
H17C H 0.9894 0.7278 0.0973 0.054 Uiso 1 1 d R . .
O18 O 0.23794(19) 0.40614(5) 0.38286(7) 0.0332(3) Uani 1 1 d U . .
C19 C 0.0747(3) 0.43695(8) 0.42897(10) 0.0377(4) Uani 1 1 d U . .
H19A H -0.0635 0.4385 0.3972 0.045 Uiso 1 1 d R . .
H19B H 0.1166 0.4833 0.4441 0.045 Uiso 1 1 d R . .
C20 C 0.0543(3) 0.39358(8) 0.50325(9) 0.0292(4) Uani 1 1 d U . .
C21 C 0.2244(3) 0.39163(8) 0.56408(11) 0.0365(4) Uani 1 1 d U . .
H21 H 0.3552 0.4177 0.5576 0.044 Uiso 1 1 d R . .
C22 C 0.2062(3) 0.35305(9) 0.63386(11) 0.0399(4) Uani 1 1 d U . .
H22 H 0.3251 0.3513 0.6753 0.048 Uiso 1 1 d R . .
C23 C 0.0159(3) 0.31677(8) 0.64343(10) 0.0398(4) Uani 1 1 d U . .
H23 H 0.0013 0.2901 0.6916 0.048 Uiso 1 1 d R . .
C24 C -0.1539(3) 0.31865(9) 0.58398(10) 0.0413(5) Uani 1 1 d U . .
H24 H -0.2857 0.2933 0.5909 0.050 Uiso 1 1 d R . .
C25 C -0.1354(3) 0.35686(8) 0.51358(10) 0.0343(4) Uani 1 1 d U . .
H25 H -0.2543 0.3576 0.4721 0.041 Uiso 1 1 d 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
N1 C2 1.319(2) . ?
N1 C8A 1.3664(18) . ?
C2 C3 1.403(2) . ?
C2 H2 0.9600 . ?
C3 C4 1.365(2) . ?
C3 H3 0.9600 . ?
C4 C4A 1.417(2) . ?
C4 H4 0.9600 . ?
C4A C8A 1.4210(19) . ?
C4A C5 1.4377(19) . ?
C5 C6 1.376(2) . ?
C5 B9 1.562(2) . ?
C6 C7 1.406(2) . ?
C6 H6 0.9601 . ?
C7 C8 1.372(2) . ?
C7 H7 0.9600 . ?
C8 O18 1.3605(17) . ?
C8 C8A 1.430(2) . ?
B9 O10 1.3665(19) . ?
B9 O13 1.3705(19) . ?
O10 C11 1.4672(17) . ?
C11 C15 1.516(2) . ?
C11 C14 1.519(2) . ?
C11 C12 1.558(2) . ?
C12 O13 1.4665(17) . ?
C12 C16 1.513(2) . ?
C12 C17 1.518(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
O18 C19 1.4348(18) . ?
C19 C20 1.501(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9601 . ?
C20 C25 1.384(2) . ?
C20 C21 1.390(3) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9599 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9601 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9600 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9600 . ?
C25 H25 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4415737
