#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100977.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_4100977
loop_
_publ_author_name
'Jennifer A. McMahon'
'Peddy Vishweshwar'
'Matthew L. Peterson'
'Michael J. Zaworotko'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C15 H12 N2 O, C9 H8 O4'
_chemical_formula_sum            'C24 H20 N2 O5'
_chemical_formula_weight         416.42
_chemical_name_common
'1:1 Co-crystal of Aspirin and  Carbamazepine'
_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                60.350(4)
_cell_angle_beta                 85.599(4)
_cell_angle_gamma                84.724(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0317(18)
_cell_length_b                   11.364(2)
_cell_length_c                   11.424(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1014.0(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4100977
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
O1 O 0.43005(19) 0.17668(18) 0.25228(17) 0.0206(4) Uani 1 1 d . . .
H21O H 0.3659 0.1343 1.1520 0.025 Uiso 1 1 d R . .
N1 N 0.4413(2) 0.3010(2) 0.3566(2) 0.0177(5) Uani 1 1 d . . .
N2 N 0.2305(2) 0.3164(2) 0.2450(2) 0.0223(5) Uani 1 1 d . . .
H2NA H 0.1861 0.2879 0.1917 0.027 Uiso 1 1 d R . .
H2NB H 0.1977 0.3817 0.2574 0.027 Uiso 1 1 d R . .
C1 C 0.6336(3) 0.1296(3) 0.4899(3) 0.0197(6) Uani 1 1 d . . .
H1 H 0.5581 0.0721 0.5457 0.024 Uiso 1 1 calc R . .
C2 C 0.7823(3) 0.0862(3) 0.5143(3) 0.0222(6) Uani 1 1 d . . .
H2 H 0.8088 -0.0010 0.5871 0.027 Uiso 1 1 calc R . .
C3 C 0.8920(3) 0.1701(3) 0.4323(3) 0.0208(6) Uani 1 1 d . . .
H3 H 0.9938 0.1398 0.4478 0.025 Uiso 1 1 calc R . .
C4 C 0.8536(3) 0.2981(3) 0.3279(3) 0.0207(6) Uani 1 1 d . . .
H4 H 0.9298 0.3547 0.2720 0.025 Uiso 1 1 calc R . .
C5 C 0.7036(3) 0.3461(3) 0.3029(2) 0.0179(6) Uani 1 1 d . . .
C6 C 0.5956(3) 0.2571(3) 0.3842(3) 0.0177(6) Uani 1 1 d . . .
C7 C 0.6693(3) 0.4863(3) 0.1985(3) 0.0204(6) Uani 1 1 d . . .
H7 H 0.7360 0.5225 0.1222 0.025 Uiso 1 1 calc R . .
C8 C 0.5537(3) 0.5691(3) 0.1991(3) 0.0210(6) Uani 1 1 d . . .
H8 H 0.5488 0.6581 0.1236 0.025 Uiso 1 1 calc R . .
C9 C 0.3679(3) 0.6423(3) 0.3256(3) 0.0218(6) Uani 1 1 d . . .
H9 H 0.3986 0.7322 0.2714 0.026 Uiso 1 1 calc R . .
C10 C 0.2593(3) 0.6160(3) 0.4256(3) 0.0238(6) Uani 1 1 d . . .
H10 H 0.2161 0.6877 0.4396 0.029 Uiso 1 1 calc R . .
C11 C 0.2126(3) 0.4855(3) 0.5060(3) 0.0240(6) Uani 1 1 d . . .
H11 H 0.1387 0.4677 0.5755 0.029 Uiso 1 1 calc R . .
C12 C 0.2743(3) 0.3813(3) 0.4843(3) 0.0214(6) Uani 1 1 d . . .
H12 H 0.2428 0.2918 0.5387 0.026 Uiso 1 1 calc R . .
C13 C 0.3827(3) 0.4085(3) 0.3823(2) 0.0176(6) Uani 1 1 d . . .
C14 C 0.4342(3) 0.5383(3) 0.3025(2) 0.0182(6) Uani 1 1 d . . .
C15 C 0.3689(3) 0.2624(3) 0.2815(2) 0.0167(6) Uani 1 1 d . . .
O21 O 0.3493(2) 0.1097(2) 1.08387(18) 0.0264(5) Uani 1 1 d . . .
O22 O 0.1338(2) 0.23102(19) 1.06254(18) 0.0253(5) Uani 1 1 d . . .
O23 O -0.07777(19) 0.18512(18) 0.93206(17) 0.0193(4) Uani 1 1 d . . .
O24 O -0.0461(2) 0.41029(19) 0.80647(18) 0.0244(5) Uani 1 1 d . . .
C21 C 0.1880(3) 0.1284(3) 0.9232(2) 0.0179(6) Uani 1 1 d . . .
C22 C 0.0453(3) 0.1462(3) 0.8743(2) 0.0189(6) Uani 1 1 d . . .
C23 C 0.0171(3) 0.1061(3) 0.7824(2) 0.0209(6) Uani 1 1 d . . .
H23 H -0.0806 0.1186 0.7509 0.025 Uiso 1 1 calc R . .
C24 C 0.1317(3) 0.0476(3) 0.7361(3) 0.0237(6) Uani 1 1 d . . .
H24 H 0.1120 0.0193 0.6736 0.028 Uiso 1 1 calc R . .
C25 C 0.2749(3) 0.0305(3) 0.7807(3) 0.0234(6) Uani 1 1 d . . .
H25 H 0.3534 -0.0091 0.7487 0.028 Uiso 1 1 calc R . .
C26 C 0.3024(3) 0.0717(3) 0.8727(3) 0.0211(6) Uani 1 1 d . . .
H26 H 0.4007 0.0612 0.9021 0.025 Uiso 1 1 calc R . .
C27 C 0.2187(3) 0.1622(3) 1.0293(3) 0.0190(6) Uani 1 1 d . . .
C28 C -0.1069(3) 0.3178(3) 0.8991(3) 0.0204(6) Uani 1 1 d . . .
C29 C -0.2244(3) 0.3260(3) 0.9943(3) 0.0275(7) Uani 1 1 d . . .
H29A H -0.2644 0.4185 0.9629 0.033 Uiso 1 1 d R . .
H29B H -0.1798 0.2973 1.0840 0.033 Uiso 1 1 d R . .
H29C H -0.3042 0.2603 1.0182 0.033 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
O1 C15 1.249(3) . ?
N1 C15 1.366(3) . ?
N1 C13 1.439(3) . ?
N1 C6 1.441(3) . ?
N2 C15 1.341(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.408(3) . ?
C5 C6 1.396(4) . ?
C5 C7 1.464(4) . ?
C7 C8 1.341(4) . ?
C8 C14 1.466(3) . ?
C9 C10 1.379(4) . ?
C9 C14 1.406(4) . ?
C10 C11 1.389(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.391(3) . ?
C13 C14 1.398(4) . ?
O21 C27 1.323(3) . ?
O22 C27 1.218(3) . ?
O23 C28 1.366(3) . ?
O23 C22 1.397(3) . ?
O24 C28 1.201(3) . ?
C21 C22 1.402(4) . ?
C21 C26 1.403(4) . ?
C21 C27 1.492(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.391(4) . ?
C28 C29 1.491(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659958
