#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006027.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_2006027
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	430
_journal_page_last 	432
_publ_section_title
;
 Aqua(2,2'-bipyridyl)trichloromanganese(III)
;
_chemical_formula_sum 	'C10 H10 Cl3 Mn N2 O'
_chemical_formula_weight 	335.49
_symmetry_cell_setting 	triclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_symmetry_space_group_name_H-M 	'P -1'
_cell_length_a 	6.641(1)
_cell_length_b 	10.005(2)
_cell_length_c 	10.114(3)
_cell_angle_alpha 	84.42(2)
_cell_angle_beta 	73.52(1)
_cell_angle_gamma 	78.45(1)
_cell_volume 	630.8(2)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.766
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0691
_refine_ls_wR_factor_obs 	0.1920
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Mn1 1 0.2066(2) 0.17376(11) 0.22617(12) 0.0279(4)
 Cl1 1 -0.1878(3) 0.2582(2) 0.3225(2) 0.0470(6)
 Cl2 1 0.1873(3) 0.1381(2) 0.0137(2) 0.0482(6)
 Cl3 1 0.2102(4) -0.0431(2) 0.2939(3) 0.0551(7)
 N1 1 0.2508(8) 0.2275(6) 0.4063(6) 0.0297(14)
 N2 1 0.2331(9) 0.3761(6) 0.1818(7) 0.0322(14)
 O1 1 0.5711(9) 0.1393(7) 0.1479(8) 0.0429(15)
 C1 1 0.2585(10) 0.3625(8) 0.4116(8) 0.032(2)
 C2 1 0.2738(12) 0.4123(11) 0.5302(9) 0.049(2)
 H2 1 0.2771(12) 0.5043(11) 0.5340(9) 0.059
 C3 1 0.2842(13) 0.3262(12) 0.6416(9) 0.054(3)
 H3 1 0.2939(13) 0.3592(12) 0.7221(9) 0.065
 C4 1 0.2803(14) 0.1905(11) 0.6347(9) 0.053(2)
 H4 1 0.2911(14) 0.1304(11) 0.7095(9) 0.064
 C5 1 0.2604(13) 0.1442(10) 0.5166(8) 0.045(2)
 H5 1 0.2536(13) 0.0527(10) 0.5132(8) 0.054
 C6 1 0.2531(10) 0.4432(8) 0.2856(8) 0.032(2)
 C7 1 0.2619(12) 0.5810(9) 0.2677(9) 0.043(2)
 H7 1 0.2729(12) 0.6278(9) 0.3397(9) 0.052
 C8 1 0.2545(13) 0.6499(9) 0.1424(11) 0.054(2)
 H8 1 0.2629(13) 0.7422(9) 0.1295(11) 0.065
 C9 1 0.2348(12) 0.5809(8) 0.0396(9) 0.042(2)
 H9 1 0.2285(12) 0.6252(8) -0.0447(9) 0.050
 C10 1 0.2244(11) 0.4464(8) 0.0609(8) 0.035(2)
 H10 1 0.2107(11) 0.4000(8) -0.0104(8) 0.042
 H11 1 0.6346(102) 0.1496(64) 0.1998(67) 0.006(17)
 H12 1 0.6381(138) 0.0775(94) 0.1083(93) 0.042(29)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Mn1 N2 . 2.062(6)
 Mn1 N1 . 2.062(6)
 Mn1 Cl3 . 2.209(2)
 Mn1 Cl2 . 2.255(2)
 Mn1 O1 . 2.288(6)
 Mn1 Cl1 . 2.520(2)
 N1 C5 . 1.334(10)
 N1 C1 . 1.369(9)
 N2 C6 . 1.350(9)
 N2 C10 . 1.359(10)
 C1 C2 . 1.380(11)
 C1 C6 . 1.445(11)
 C2 C3 . 1.359(13)
 C3 C4 . 1.372(14)
 C4 C5 . 1.371(12)
 C6 C7 . 1.385(11)
 C7 C8 . 1.392(13)
 C8 C9 . 1.352(13)
 C9 C10 . 1.354(11)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Mn1 0.0234(6) -0.0074(4) -0.0114(5) 0.0293(6) -0.0042(5) 0.0349(7)
 Cl1 0.0205(9) -0.0063(8) -0.0095(9) 0.0635(14) -0.0195(11) 0.0591(14)
 Cl2 0.0554(13) 0.0016(10) -0.0257(10) 0.0494(13) -0.0191(10) 0.0461(13)
 Cl3 0.0623(14) -0.0188(10) -0.0187(12) 0.0340(12) 0.0043(11) 0.072(2)
 N1 0.020(3) -0.004(3) -0.010(3) 0.039(4) 0.000(3) 0.032(3)
 N2 0.019(3) -0.005(2) -0.012(3) 0.030(3) -0.006(3) 0.050(4)
 O1 0.028(3) 0.001(3) -0.017(3) 0.041(4) -0.015(3) 0.063(4)
 C1 0.015(3) -0.006(3) -0.007(3) 0.046(5) -0.011(4) 0.037(4)
 C2 0.024(4) -0.012(4) -0.008(4) 0.075(6) -0.021(5) 0.051(6)
 C3 0.037(5) -0.011(5) -0.011(4) 0.096(8) -0.012(5) 0.032(5)
 C4 0.048(5) -0.005(5) -0.018(4) 0.075(7) 0.013(5) 0.034(5)
 C5 0.045(5) -0.012(4) -0.019(4) 0.059(6) 0.014(4) 0.036(5)
 C6 0.018(3) -0.007(3) -0.009(3) 0.037(4) -0.010(4) 0.043(5)
 C7 0.035(4) -0.011(4) -0.013(4) 0.044(5) -0.016(4) 0.056(6)
 C8 0.038(5) -0.009(4) -0.006(5) 0.038(5) 0.000(5) 0.081(7)
 C9 0.033(4) -0.005(3) -0.012(4) 0.034(4) 0.016(4) 0.055(5)
 C10 0.030(4) -0.008(3) -0.015(3) 0.039(4) 0.005(4) 0.039(5)