#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100882.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_7100882
loop_
_publ_author_name
'C. Aakeroy'
'John Desper'
'Benjamin M. T. Scott'
_publ_section_title
;
Balancing supramolecular reagents for reliable
formation of co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517118k
_journal_year                    2006
_chemical_formula_moiety
;
(C11 H11 N3 O) (C7 H6 O2)
;
_chemical_formula_sum            'C18 H17 N3 O3'
_chemical_formula_weight         323.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.8070(10)
_cell_angle_beta                 102.1260(10)
_cell_angle_gamma                94.3700(10)
_cell_formula_units_Z            4
_cell_length_a                   9.0434(8)
_cell_length_b                   10.5552(9)
_cell_length_c                   17.4323(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1580.1(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.359
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C11 C -0.16027(14) 0.23119(12) 0.40463(7) 0.0166(3) Uani 1 1 d . . .
C12 C -0.27682(15) 0.14274(12) 0.41113(8) 0.0205(3) Uani 1 1 d . . .
H12 H -0.3203 0.0707 0.3675 0.025 Uiso 1 1 calc R . .
C13 C -0.32958(15) 0.15991(13) 0.48160(8) 0.0213(3) Uani 1 1 d . . .
H13 H -0.4088 0.0990 0.4858 0.026 Uiso 1 1 calc R . .
C14 C -0.26810(14) 0.26482(12) 0.54592(8) 0.0183(3) Uani 1 1 d . . .
C15 C -0.15119(15) 0.35297(12) 0.53908(8) 0.0203(3) Uani 1 1 d . . .
H15 H -0.1076 0.4251 0.5826 0.024 Uiso 1 1 calc R . .
C16 C -0.09848(15) 0.33581(12) 0.46915(8) 0.0196(3) Uani 1 1 d . . .
H16 H -0.0188 0.3965 0.4652 0.023 Uiso 1 1 calc R . .
C17 C -0.09672(14) 0.22021(12) 0.33109(7) 0.0176(3) Uani 1 1 d . . .
N17 N -0.12735(14) 0.10855(11) 0.27619(7) 0.0216(2) Uani 1 1 d . . .
H17A H -0.0829(17) 0.1076(15) 0.2338(10) 0.026 Uiso 1 1 d . . .
H17B H -0.1813(18) 0.0396(15) 0.2797(9) 0.026 Uiso 1 1 d . . .
O17 O -0.01545(11) 0.31588(9) 0.32349(5) 0.0224(2) Uani 1 1 d . . .
C18 C -0.32794(15) 0.28523(13) 0.62194(8) 0.0219(3) Uani 1 1 d . . .
H18A H -0.3557 0.3749 0.6339 0.026 Uiso 1 1 calc R . .
H18B H -0.4217 0.2238 0.6124 0.026 Uiso 1 1 calc R . .
N21 N -0.21807(12) 0.26599(10) 0.69180(6) 0.0176(2) Uani 1 1 d . . .
N22 N -0.19815(13) 0.14393(10) 0.70159(6) 0.0202(2) Uani 1 1 d . . .
C23 C -0.09651(15) 0.16250(13) 0.77194(8) 0.0221(3) Uani 1 1 d . . .
H23 H -0.0598 0.0939 0.7954 0.026 Uiso 1 1 calc R . .
C24 C -0.05107(15) 0.29411(13) 0.80651(8) 0.0224(3) Uani 1 1 d . . .
H24 H 0.0200 0.3317 0.8560 0.027 Uiso 1 1 calc R . .
C25 C -0.13169(15) 0.35815(12) 0.75337(8) 0.0208(3) Uani 1 1 d . . .
H25 H -0.1272 0.4499 0.7591 0.025 Uiso 1 1 calc R . .
C31 C 0.18203(14) 0.25038(12) 0.08514(8) 0.0184(3) Uani 1 1 d . . .
C37 C 0.10818(14) 0.22296(12) 0.15002(8) 0.0184(3) Uani 1 1 d . . .
O31 O 0.12829(11) 0.32376(9) 0.21180(6) 0.0225(2) Uani 1 1 d . . .
H31 H 0.0755(18) 0.3092(15) 0.2481(10) 0.027 Uiso 1 1 d . . .
O32 O 0.03610(11) 0.11798(9) 0.14578(5) 0.0235(2) Uani 1 1 d . . .
C32 C 0.26324(15) 0.37151(12) 0.09275(8) 0.0210(3) Uani 1 1 d . . .
H32 H 0.2738 0.4377 0.1402 0.025 Uiso 1 1 calc R . .
C33 C 0.32887(16) 0.39591(13) 0.03126(8) 0.0246(3) Uani 1 1 d . . .
H33 H 0.3846 0.4785 0.0367 0.030 Uiso 1 1 calc R . .
C34 C 0.31294(16) 0.29941(14) -0.03815(8) 0.0264(3) Uani 1 1 d . . .
H34 H 0.3574 0.3161 -0.0804 0.032 Uiso 1 1 calc R . .
C35 C 0.23237(16) 0.17865(14) -0.04601(8) 0.0260(3) Uani 1 1 d . . .
H35 H 0.2221 0.1126 -0.0935 0.031 Uiso 1 1 calc R . .
C36 C 0.16659(15) 0.15410(13) 0.01545(8) 0.0224(3) Uani 1 1 d . . .
H36 H 0.1110 0.0714 0.0099 0.027 Uiso 1 1 calc R . .
C41 C 0.30622(14) 0.25279(12) 0.44430(7) 0.0179(3) Uani 1 1 d . . .
C42 C 0.23524(15) 0.14561(13) 0.46408(8) 0.0211(3) Uani 1 1 d . . .
H42 H 0.2155 0.0630 0.4273 0.025 Uiso 1 1 calc R . .
C43 C 0.19365(15) 0.15964(13) 0.53715(8) 0.0211(3) Uani 1 1 d . . .
H43 H 0.1458 0.0863 0.5503 0.025 Uiso 1 1 calc R . .
C44 C 0.22130(14) 0.28006(13) 0.59154(8) 0.0193(3) Uani 1 1 d . . .
C45 C 0.28916(14) 0.38740(12) 0.57103(8) 0.0199(3) Uani 1 1 d . . .
H45 H 0.3066 0.4704 0.6073 0.024 Uiso 1 1 calc R . .
C46 C 0.33142(14) 0.37383(12) 0.49811(8) 0.0195(3) Uani 1 1 d . . .
H46 H 0.3779 0.4476 0.4847 0.023 Uiso 1 1 calc R . .
C47 C 0.36076(14) 0.24375(12) 0.36826(8) 0.0191(3) Uani 1 1 d . . .
N47 N 0.33724(14) 0.12917(11) 0.31630(7) 0.0222(2) Uani 1 1 d . . .
H47A H 0.3778(17) 0.1264(14) 0.2721(10) 0.027 Uiso 1 1 d . . .
H47B H 0.2988(18) 0.0607(15) 0.3256(9) 0.027 Uiso 1 1 d . . .
O47 O 0.42849(11) 0.34274(9) 0.35603(5) 0.0237(2) Uani 1 1 d . . .
C48 C 0.18287(15) 0.29342(13) 0.67262(8) 0.0220(3) Uani 1 1 d . . .
H48A H 0.1586 0.3829 0.6910 0.026 Uiso 1 1 calc R . .
H48B H 0.0917 0.2315 0.6678 0.026 Uiso 1 1 calc R . .
N51 N 0.31022(12) 0.26713(10) 0.73192(6) 0.0180(2) Uani 1 1 d . . .
N52 N 0.32057(13) 0.14391(10) 0.74195(7) 0.0233(2) Uani 1 1 d . . .
C53 C 0.45832(16) 0.15033(13) 0.78953(8) 0.0231(3) Uani 1 1 d . . .
H53 H 0.4980 0.0782 0.8078 0.028 Uiso 1 1 calc R . .
C54 C 0.53713(15) 0.27558(13) 0.80937(8) 0.0210(3) Uani 1 1 d . . .
H54 H 0.6367 0.3045 0.8423 0.025 Uiso 1 1 calc R . .
C55 C 0.43905(15) 0.34796(12) 0.77084(7) 0.0194(3) Uani 1 1 d . . .
H55 H 0.4582 0.4379 0.7714 0.023 Uiso 1 1 calc R . .
C61 C 0.64969(15) 0.25227(12) 0.12688(7) 0.0191(3) Uani 1 1 d . . .
C67 C 0.56311(15) 0.24113(12) 0.18952(8) 0.0187(3) Uani 1 1 d . . .
O61 O 0.58394(11) 0.34601(9) 0.24865(6) 0.0229(2) Uani 1 1 d . . .
H61 H 0.5238(18) 0.3369(15) 0.2825(10) 0.027 Uiso 1 1 d . . .
O62 O 0.47885(11) 0.14259(9) 0.18562(6) 0.0232(2) Uani 1 1 d . . .
C62 C 0.74911(15) 0.36266(13) 0.13211(8) 0.0226(3) Uani 1 1 d . . .
H62 H 0.7660 0.4337 0.1776 0.027 Uiso 1 1 calc R . .
C63 C 0.82336(16) 0.36846(13) 0.07070(9) 0.0259(3) Uani 1 1 d . . .
H63 H 0.8916 0.4436 0.0743 0.031 Uiso 1 1 calc R . .
C64 C 0.79871(16) 0.26541(14) 0.00416(8) 0.0256(3) Uani 1 1 d . . .
H64 H 0.8495 0.2703 -0.0378 0.031 Uiso 1 1 calc R . .
C65 C 0.70016(16) 0.15515(14) -0.00129(8) 0.0261(3) Uani 1 1 d . . .
H65 H 0.6829 0.0845 -0.0470 0.031 Uiso 1 1 calc R . .
C66 C 0.62677(16) 0.14859(13) 0.06047(8) 0.0234(3) Uani 1 1 d . . .
H66 H 0.5603 0.0725 0.0572 0.028 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
C11 C16 1.3893(18) . ?
C11 C12 1.3924(17) . ?
C11 C17 1.4987(17) . ?
C12 C13 1.3922(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3887(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3950(18) . ?
C14 C18 1.5157(17) . ?
C15 C16 1.3833(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O17 1.2490(14) . ?
C17 N17 1.3263(17) . ?
N17 H17A 0.911(16) . ?
N17 H17B 0.865(16) . ?
C18 N21 1.4613(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N21 C25 1.3465(16) . ?
N21 N22 1.3542(14) . ?
N22 C23 1.3371(17) . ?
C23 C24 1.3886(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3763(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C36 1.3892(18) . ?
C31 C32 1.3922(17) . ?
C31 C37 1.4937(17) . ?
C37 O32 1.2224(15) . ?
C37 O31 1.3207(15) . ?
O31 H31 0.899(16) . ?
C32 C33 1.3873(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3854(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3881(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3926(18) . ?
C41 C42 1.3974(17) . ?
C41 C47 1.4965(18) . ?
C42 C43 1.3852(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.3913(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.3928(18) . ?
C44 C48 1.5069(17) . ?
C45 C46 1.3859(18) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O47 1.2493(14) . ?
C47 N47 1.3266(17) . ?
N47 H47A 0.917(16) . ?
N47 H47B 0.839(16) . ?
C48 N51 1.4621(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N51 C55 1.3510(16) . ?
N51 N52 1.3549(14) . ?
N52 C53 1.3321(18) . ?
C53 C54 1.3933(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.3727(18) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C61 C66 1.3881(18) . ?
C61 C62 1.3917(18) . ?
C61 C67 1.4889(18) . ?
C67 O62 1.2230(15) . ?
C67 O61 1.3203(15) . ?
O61 H61 0.896(16) . ?
C62 C63 1.3867(19) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.3852(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.3887(19) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652967
