#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101285.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_8101285
loop_
_publ_author_name
'Horn, E.'
'Botello, A. F.'
'Salas, J. M.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of hexaaquocobalt(II) theophylline-7-acetate tetrahydrate, 
[Co(OH₂)₆][C₉H₉N₄O₄]₂ · 4H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '[Co(O H2)6][C9 H9 N4 O4]2 . 4H2 O'
_chemical_formula_sum            'C18 H38 Co N8 O18'
_chemical_formula_weight         713.47
_chemical_name_systematic
;
hexaaquo cobalt(II) theophylline-7-acetate tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.4(3)
_cell_angle_beta                 95.25(1)
_cell_angle_gamma                115.08(1)
_cell_formula_units_Z            1
_cell_length_a                   8.141(2)
_cell_length_b                   9.117(1)
_cell_length_c                   11.893(1)
_cell_measurement_temperature    293
_cell_volume                     749.5(9)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.581
_cod_original_formula_sum        'C18 H38 Co N8 O18 '
_cod_database_code               8101285
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
Co 0.0000 0.0000 0.0000 0.02387(7) 0.500 Uani ? ? a 1
O(1w) 0.2728(2) 0.1463(2) 0.1011(1) 0.0393(3) 1.000 Uani ? ? i 2
O(2w) -0.0998(2) 0.0350(2) 0.1550(1) 0.0388(3) 1.000 Uani ? ? i 2
O(3w) 0.0064(2) -0.2194(1) 0.0196(1) 0.0348(3) 1.000 Uani ? ? i 2
O(4w) 0.0910(3) 0.2817(2) 0.3757(1) 0.0682(5) 1.000 Uani ? ? i 2
O(5w) 0.0388(2) -0.4577(2) -0.1553(1) 0.0631(5) 1.000 Uani ? ? i 2
O(2) -0.1634(2) 0.3631(2) 0.5862(1) 0.0425(3) 1.000 Uani ? ? i 2
O(6) -0.3049(2) -0.2075(2) 0.4596(1) 0.0419(4) 1.000 Uani ? ? i 2
O(11) -0.4057(2) -0.5750(1) 0.1088(1) 0.0382(3) 1.000 Uani ? ? i 2
O(12) -0.2445(2) -0.2924(1) 0.1561(1) 0.0388(3) 1.000 Uani ? ? i 2
N(1) -0.2333(2) 0.0793(2) 0.5211(1) 0.0310(3) 1.000 Uani ? ? i 2
N(3) -0.3471(2) 0.1985(2) 0.3997(1) 0.0320(3) 1.000 Uani ? ? i 2
N(7) -0.5265(2) -0.2353(2) 0.2239(1) 0.0318(3) 1.000 Uani ? ? i 2
N(9) -0.5378(2) -0.0030(2) 0.2025(1) 0.0368(4) 1.000 Uani ? ? i 2
C(1) -0.1150(3) 0.1099(3) 0.6343(2) 0.0465(5) 1.000 Uani ? ? i 2
C(2) -0.2430(2) 0.2218(2) 0.5062(1) 0.0310(4) 1.000 Uani ? ? i 2
C(3) -0.3589(3) 0.3454(2) 0.3792(2) 0.0483(5) 1.000 Uani ? ? i 2
C(4) -0.4329(2) 0.0389(2) 0.3123(1) 0.0287(4) 1.000 Uani ? ? i 2
C(5) -0.4216(2) -0.0995(2) 0.3297(1) 0.0279(3) 1.000 Uani ? ? i 2
C(6) -0.3199(2) -0.0887(2) 0.4374(1) 0.0295(4) 1.000 Uani ? ? i 2
C(8) -0.5896(3) -0.1698(2) 0.1521(2) 0.0384(4) 1.000 Uani ? ? i 2
C(10) -0.5499(2) -0.4095(2) 0.1907(2) 0.0333(4) 1.000 Uani ? ? i 2
C(11) -0.3861(2) -0.4256(2) 0.1479(1) 0.0264(3) 1.000 Uani ? ? i 2
H(1a) -0.0996 0.0186 0.6434 0.028 1.000 Uiso ? ? i 2
H(1b) -0.1430 0.1759 0.7025 0.028 1.000 Uiso ? ? i 2
H(1c) 0.0089 0.1897 0.6496 0.028 1.000 Uiso ? ? i 2
H(1w1) 0.3682 0.2295 0.0894 0.028 1.000 Uiso ? ? i 2
H(1w2) 0.3309 0.0982 0.1319 0.028 1.000 Uiso ? ? i 2
H(2w1) -0.0332 0.1127 0.2204 0.028 1.000 Uiso ? ? i 2
H(2w2) -0.1631 -0.0646 0.1704 0.028 1.000 Uiso ? ? i 2
H(3a) -0.4071 0.3998 0.4437 0.028 1.000 Uiso ? ? i 2
H(3b) -0.4002 0.3213 0.3012 0.028 1.000 Uiso ? ? i 2
H(3c) -0.2334 0.4378 0.3956 0.028 1.000 Uiso ? ? i 2
H(3w1) 0.0039 -0.3051 -0.0390 0.028 1.000 Uiso ? ? i 2
H(3w2) -0.0701 -0.2694 0.0604 0.028 1.000 Uiso ? ? i 2
H(4w1) 0.1756 0.2653 0.4336 0.028 1.000 Uiso ? ? i 2
H(4w2) 0.1355 0.3935 0.3955 0.028 1.000 Uiso ? ? i 2
H(5w1) -0.0033 -0.5090 -0.2345 0.000 1.000 Uiso ? ? i 2
H(5w2) 0.1477 -0.4683 -0.1417 0.000 1.000 Uiso ? ? i 2
H(8) -0.6647 -0.2377 0.0712 0.028 1.000 Uiso ? ? i 2
H(10a) -0.6597 -0.4825 0.1275 0.028 1.000 Uiso ? ? i 2
H(10b) -0.5896 -0.4680 0.2568 0.028 1.000 Uiso ? ? i 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O(1w) 2.075(4) . . ?
Co O(2w) 2.083(2) . . ?
Co O(3w) 2.096(2) . . ?
O(1w) H(1w1) 0.88 . . no
O(1w) H(1w2) 0.88 . . no
O(2) C(2) 1.231(5) . . ?
O(2w) H(2w1) 0.84 . . no
O(2w) H(2w2) 0.91 . . no
O(3w) H(3w1) 0.89 . . no
O(3w) H(3w2) 0.87 . . no
O(4w) H(4w1) 1.01 . . no
O(4w) H(4w2) 0.88 . . no
O(5w) H(5w1) 0.89 . . no
O(5w) H(5w2) 0.94 . . no
O(6) C(6) 1.231(3) . . ?
O(11) C(11) 1.250(3) . . ?
O(12) C(11) 1.242(2) . . ?
N(1) C(1) 1.467(3) . . ?
N(1) C(2) 1.390(3) . . ?
N(1) C(6) 1.407(6) . . ?
N(3) C(2) 1.369(3) . . ?
N(3) C(3) 1.464(3) . . ?
N(3) C(4) 1.374(6) . . ?
N(7) C(5) 1.387(6) . . ?
N(7) C(8) 1.341(3) . . ?
N(7) C(10) 1.453(3) . . ?
N(9) C(4) 1.355(3) . . ?
N(9) C(8) 1.333(4) . . ?
C(1) H(1a) 0.92 . . no
C(1) H(1b) 0.98 . . no
C(1) H(1c) 0.92 . . no
C(3) H(3b) 0.89 . . no
C(3) H(3c) 0.97 . . no
C(3) H(3a) 1.00 . . no
C(4) C(5) 1.370(3) . . ?
C(5) C(6) 1.417(3) . . ?
C(8) H(8) 0.97 . . no
C(10) C(11) 1.520(3) . . ?
C(10) H(10b) 1.06 . . no
C(10) H(10a) 0.96 . . n
