#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101232.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_8101232
loop_
_publ_author_name
'Sander, J.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of 1,3,5-trideoxy-1,3,5-tris((2-pyridylmethyl)amino)-
cis-inositolcobalt(III) bromide tetrahydrate, [Co(pmaci)]Br₃ · 
₄H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              186
_journal_page_last               188
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '[Co(pmaci)]Br3^.^ 4 H2 O'
_chemical_formula_sum            'C24 H38 Br3 Co N6 O7'
_chemical_formula_weight         821.26
_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                105.11(3)
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                98.93(3)
_cell_formula_units_Z            2
_cell_length_a                   8.968(2)
_cell_length_b                   10.071(2)
_cell_length_c                   17.722(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1501.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.816
_cod_duplicate_entry             8101214
_cod_database_code               8101232
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
Br1 Br 0.25816(9) 0.51555(9) 0.16044(5) 0.0290(3) Uani 1 2 d . . .
Br2 Br 0.37435(9) 0.79858(9) 0.93055(6) 0.0332(3) Uani 1 2 d . . .
Br3 Br 0.29482(14) 0.54533(14) 0.58386(8) 0.0649(4) Uani 1 2 d . . .
Co Co 0.05316(11) 0.16071(10) 0.78228(6) 0.0165(3) Uani 1 2 d . . .
N16 N -0.0100(7) 0.2549(6) 0.8805(3) 0.0153(13) Uani 1 2 d . . .
H16N H -0.0405 0.3320 0.8709 0.018 Uiso 1 2 calc R . .
N14 N 0.1838(7) 0.0647(6) 0.8386(4) 0.0163(14) Uani 1 2 d . . .
H14N H 0.1172 0.0107 0.8584 0.020 Uiso 1 2 calc R . .
N12 N 0.2113(7) 0.3282(6) 0.7963(4) 0.0181(14) Uani 1 2 d . . .
H12N H 0.2758 0.2987 0.7627 0.022 Uiso 1 2 calc R . .
N161 N -0.1145(7) 0.0065(6) 0.7744(4) 0.0209(15) Uani 1 2 d . . .
N141 N 0.1357(7) 0.0706(6) 0.6876(4) 0.0197(15) Uani 1 2 d . . .
N121 N -0.0748(7) 0.2476(7) 0.7195(4) 0.0229(15) Uani 1 2 d . . .
O11 O 0.1431(6) 0.5428(6) 0.9390(3) 0.0272(13) Uani 1 2 d . . .
H11O H 0.0531 0.5172 0.9417 0.041 Uiso 1 2 calc R . .
O15 O 0.1149(6) 0.0879(5) 0.9845(3) 0.0274(13) Uani 1 2 d . . .
H15O H 0.0637 0.1118 1.0189 0.041 Uiso 1 2 calc R . .
O13 O 0.4732(6) 0.2205(6) 0.8296(3) 0.0268(13) Uani 1 2 d . . .
H13O H 0.4552 0.2579 0.7943 0.040 Uiso 1 2 calc R . .
C123 C -0.2886(10) 0.2497(10) 0.6254(5) 0.033(2) Uani 1 2 d . . .
H123 H -0.3872 0.2087 0.5974 0.039 Uiso 1 2 calc R . .
C162 C -0.1540(9) -0.1182(9) 0.7181(5) 0.0271(19) Uani 1 2 d . . .
H162 H -0.0980 -0.1353 0.6771 0.033 Uiso 1 2 calc R . .
C16 C 0.1127(8) 0.3126(8) 0.9538(4) 0.0166(16) Uani 1 2 d . . .
H16C H 0.0629 0.3485 0.9989 0.020 Uiso 1 2 calc R . .
C14 C 0.2970(8) 0.1546(8) 0.9103(5) 0.0167(16) Uani 1 2 d . . .
H14C H 0.3627 0.0960 0.9287 0.020 Uiso 1 2 calc R . .
C163 C -0.2721(10) -0.2200(9) 0.7186(6) 0.036(2) Uani 1 2 d . . .
H163 H -0.2966 -0.3041 0.6781 0.043 Uiso 1 2 calc R . .
C143 C 0.2045(11) 0.0491(10) 0.5597(5) 0.035(2) Uani 1 2 d . . .
H143 H 0.1894 0.0680 0.5109 0.042 Uiso 1 2 calc R . .
C126 C -0.0039(9) 0.3723(8) 0.7129(5) 0.0216(18) Uani 1 2 d . . .
C15 C 0.2067(9) 0.2093(8) 0.9750(5) 0.0213(18) Uani 1 2 d . . .
H15C H 0.2790 0.2570 1.0247 0.026 Uiso 1 2 calc R . .
C12 C 0.3114(9) 0.3862(8) 0.8764(5) 0.0198(17) Uani 1 2 d . . .
H12C H 0.3867 0.4669 0.8751 0.024 Uiso 1 2 calc R . .
C142 C 0.1186(10) 0.0966(9) 0.6161(5) 0.029(2) Uani 1 2 d . . .
H142 H 0.0459 0.1485 0.6047 0.034 Uiso 1 2 calc R . .
C13 C 0.3982(8) 0.2757(8) 0.8937(5) 0.0197(17) Uani 1 2 d . . .
H13C H 0.4774 0.3214 0.9410 0.024 Uiso 1 2 calc R . .
C125 C -0.0724(10) 0.4363(10) 0.6606(5) 0.035(2) Uani 1 2 d . . .
H125 H -0.0222 0.5210 0.6558 0.042 Uiso 1 2 calc R . .
C165 C -0.3164(9) -0.0713(9) 0.8366(5) 0.029(2) Uani 1 2 d . . .
H165 H -0.3718 -0.0536 0.8777 0.035 Uiso 1 2 calc R . .
C11 C 0.2251(9) 0.4349(8) 0.9451(5) 0.0223(18) Uani 1 2 d . . .
H11C H 0.3013 0.4710 0.9942 0.027 Uiso 1 2 calc R . .
C122 C -0.2159(9) 0.1875(9) 0.6763(5) 0.0236(18) Uani 1 2 d . . .
H122 H -0.2650 0.1024 0.6809 0.028 Uiso 1 2 calc R . .
C146 C 0.2394(9) -0.0060(8) 0.7033(5) 0.0239(18) Uani 1 2 d . . .
C144 C 0.3141(12) -0.0272(11) 0.5762(6) 0.045(3) Uani 1 2 d . . .
H144 H 0.3753 -0.0581 0.5394 0.054 Uiso 1 2 calc R . .
C147 C 0.2482(10) -0.0397(9) 0.7806(5) 0.0271(19) Uani 1 2 d . . .
H47A H 0.3542 -0.0370 0.8020 0.033 Uiso 1 2 calc R . .
H47B H 0.1904 -0.1336 0.7724 0.033 Uiso 1 2 calc R . .
C124 C -0.2133(11) 0.3736(11) 0.6166(6) 0.040(2) Uani 1 2 d . . .
H124 H -0.2591 0.4141 0.5804 0.048 Uiso 1 2 calc R . .
C166 C -0.1952(9) 0.0311(8) 0.8338(5) 0.0207(18) Uani 1 2 d . . .
C167 C -0.1508(9) 0.1711(8) 0.8945(5) 0.0220(18) Uani 1 2 d . . .
H67A H -0.1320 0.1586 0.9471 0.026 Uiso 1 2 calc R . .
H67B H -0.2344 0.2214 0.8920 0.026 Uiso 1 2 calc R . .
C145 C -0.6694(10) -0.0564(10) 0.6480(6) 0.038(2) Uani 1 2 d . . .
H45 H -0.5982 -0.1093 0.6599 0.046 Uiso 1 2 calc R . .
C164 C -0.3549(10) -0.1988(9) 0.7788(6) 0.035(2) Uani 1 2 d . . .
H164 H -0.4347 -0.2682 0.7807 0.042 Uiso 1 2 calc R . .
O1 O -0.0020(9) 0.2060(7) 1.1242(4) 0.0309(15) Uani 1 2 d . . .
O2 O 0.4311(9) 0.3546(10) 0.6931(5) 0.056(2) Uani 1 2 d . . .
O3 O 0.4339(9) 0.2471(10) 0.4741(5) 0.072(2) Uani 1 2 d . . .
C127 C 0.1456(9) 0.4363(9) 0.7660(5) 0.027(2) Uani 1 2 d . . .
H27A H 0.1323 0.5108 0.8105 0.033 Uiso 1 2 calc R . .
H27B H 0.2161 0.4771 0.7373 0.033 Uiso 1 2 calc R . .
O4 O 0.0284(15) 0.2866(12) 0.4451(8) 0.098(4) Uani 1 2 d . . .
H100 H -0.095(14) 0.214(11) 1.124(7) 0.06(4) Uiso 1 2 d . . .
H101 H 0.413(8) 0.395(8) 0.661(5) 0.01(2) Uiso 1 2 d . . .
H2A H 0.51(2) 0.444(19) 0.723(11) 0.12(6) Uiso 1 2 d . . .
H4A H -0.030(14) 0.285(14) 0.459(8) 0.05(4) Uiso 1 2 d . . .
H1A H 0.042(10) 0.281(10) 1.137(5) 0.02(3) Uiso 1 2 d . . .
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
Co N161 1.949(6) . ?
Co N121 1.951(7) . ?
Co N16 1.952(6) . ?
Co N14 1.963(6) . ?
Co N12 1.966(6) . ?
Co N141 1.981(6) . ?
N16 C167 1.493(9) . ?
N16 C16 1.508(10) . ?
N14 C14 1.497(10) . ?
N14 C147 1.509(10) . ?
N12 C12 1.495(10) . ?
N12 C127 1.497(10) . ?
N161 C166 1.346(10) . ?
N161 C162 1.347(11) . ?
N141 C146 1.343(10) . ?
N141 C142 1.354(11) . ?
N121 C122 1.350(11) . ?
N121 C126 1.357(10) . ?
O11 C11 1.421(9) . ?
O15 C15 1.425(9) . ?
O13 C13 1.428(9) . ?
C123 C122 1.377(12) . ?
C123 C124 1.381(14) . ?
C162 C163 1.357(12) . ?
C16 C11 1.520(10) . ?
C16 C15 1.526(11) . ?
C14 C13 1.520(11) . ?
C14 C15 1.525(11) . ?
C163 C164 1.369(14) . ?
C143 C142 1.374(12) . ?
C143 C144 1.386(14) . ?
C126 C125 1.394(12) . ?
C126 C127 1.478(12) . ?
C12 C13 1.524(11) . ?
C12 C11 1.541(11) . ?
C125 C124 1.357(14) . ?
C165 C164 1.378(13) . ?
C165 C166 1.393(12) . ?
C146 C145 1.402(12) 1_655 ?
C146 C147 1.490(12) . ?
C144 C145 1.373(14) 1_655 ?
C166 C167 1.492(11) . ?
C145 C144 1.373(14) 1_455 ?
C145 C146 1.402(12) 1_455 ?
