#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012632.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_2012632
loop_
_publ_author_name
'Mart\'inez, David'
'Motevalli, Majid'
'Watkinson, Michael'
_publ_section_title
;
Aquachloro[N,N'-ethylenebis(salicylideneiminato)]manganese(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m258
_journal_page_last               m260
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn Cl (C16 H14 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C16 H16 Cl Mn N2 O3'
_chemical_formula_sum            'C16 H16 Cl Mn N2 O3'
_chemical_formula_weight         374.7
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.418(4)
_cell_length_b                   6.627(3)
_cell_length_c                   11.733(5)
_cell_measurement_temperature    160(2)
_cell_volume                     777.5(6)
_exptl_crystal_density_diffrn    1.6
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall P2yb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2012632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.33140(7) 0.87645(12) 0.11213(6) 0.0154(2) Uani d . 1 . . Mn
Cl1 0.19336(12) 0.9867(2) 0.24060(11) 0.0227(3) Uani d . 1 . . Cl
O1 0.4891(3) 1.0167(6) 0.1925(3) 0.0186(8) Uani d . 1 . . O
O2 0.2789(3) 1.0717(6) -0.0090(3) 0.0188(8) Uani d . 1 . . O
O3 0.4607(3) 0.7364(7) -0.0068(3) 0.0264(10) Uani d . 1 . . O
H16 0.539 0.7141 0.0265 0.06 Uiso d . 1 . . H
H17 0.4551 0.6665 -0.0654 0.06 Uiso d . 1 . . H
N1 0.3900(4) 0.6378(7) 0.2148(4) 0.0164(9) Uani d . 1 . . N
N2 0.1926(4) 0.6858(8) 0.0235(4) 0.0196(10) Uani d . 1 . . N
C1 0.5605(3) 0.9895(6) 0.3075(2) 0.0170(11) Uani d G 1 . . C
C2 0.6450(3) 1.1458(5) 0.3610(3) 0.0255(13) Uani d G 1 . . C
H2 0.648 1.2666 0.3182 0.031 Uiso calc R 1 . . H
C3 0.7251(3) 1.1253(5) 0.4771(3) 0.0301(15) Uani d G 1 . . C
H3 0.7829 1.2321 0.5136 0.036 Uiso calc R 1 . . H
C4 0.7207(3) 0.9486(6) 0.5396(2) 0.0305(15) Uani d G 1 . . C
H4 0.7754 0.9346 0.619 0.037 Uiso calc R 1 . . H
C5 0.6362(4) 0.7923(5) 0.4861(3) 0.0261(13) Uani d G 1 . . C
H5 0.6331 0.6715 0.5289 0.031 Uiso calc R 1 . . H
C6 0.5561(3) 0.8127(5) 0.3700(3) 0.0221(13) Uani d G 1 . . C
C7 0.4779(5) 0.6391(9) 0.3174(4) 0.0192(12) Uani d . 1 . . C
H7 0.4922 0.5168 0.3614 0.023 Uiso calc R 1 . . H
C8 0.3216(6) 0.4511(9) 0.1660(5) 0.0238(13) Uani d . 1 . . C
H8A 0.3197 0.3563 0.2307 0.029 Uiso calc R 1 . . H
H8B 0.3679 0.3852 0.1129 0.029 Uiso calc R 1 . . H
C9 0.1800(5) 0.5112(9) 0.0968(5) 0.0238(12) Uani d . 1 . . C
H9A 0.1348 0.3982 0.046 0.029 Uiso calc R 1 . . H
H9B 0.127 0.5474 0.1519 0.029 Uiso calc R 1 . . H
C10 0.1247(5) 0.6997(9) -0.0861(5) 0.0224(13) Uani d . 1 . . C
H10 0.0641 0.5937 -0.1189 0.027 Uiso calc R 1 . . H
C11 0.1348(3) 0.8677(5) -0.1631(3) 0.0217(11) Uani d G 1 . . C
C12 0.0649(3) 0.8474(5) -0.2822(3) 0.0270(14) Uani d G 1 . . C
H12 0.0157 0.7277 -0.3095 0.032 Uiso calc R 1 . . H
C13 0.0672(4) 1.0021(7) -0.3616(2) 0.0360(16) Uani d G 1 . . C
H13 0.0195 0.9882 -0.4431 0.043 Uiso calc R 1 . . H
C14 0.1393(4) 1.1772(6) -0.3218(3) 0.0328(16) Uani d G 1 . . C
H14 0.1408 1.283 -0.3761 0.039 Uiso calc R 1 . . H
C15 0.2091(4) 1.1976(5) -0.2026(3) 0.0274(14) Uani d G 1 . . C
H15 0.2584 1.3173 -0.1754 0.033 Uiso calc R 1 . . H
C16 0.2069(3) 1.0428(6) -0.1233(2) 0.0193(12) Uani d G 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0228(4) 0.0134(4) 0.0126(4) -0.0010(4) 0.0090(3) 0.0003(4)
Cl1 0.0283(7) 0.0235(8) 0.0213(7) 0.0040(6) 0.0150(5) -0.0020(6)
N1 0.027(2) 0.016(2) 0.011(2) -0.0003(19) 0.0146(18) -0.0013(19)
N2 0.024(2) 0.020(3) 0.019(2) 0.000(2) 0.0139(19) -0.002(2)
O1 0.0226(17) 0.019(2) 0.0148(17) -0.0018(16) 0.0063(14) 0.0000(16)
O2 0.0247(18) 0.020(2) 0.0116(17) -0.0044(16) 0.0054(14) -0.0013(17)
O3 0.028(2) 0.036(3) 0.0181(19) 0.0046(19) 0.0126(17) -0.0084(19)
C1 0.023(2) 0.022(3) 0.011(2) 0.000(3) 0.012(2) 0.001(3)
C2 0.028(3) 0.033(4) 0.016(3) 0.004(3) 0.008(2) -0.003(3)
C3 0.026(3) 0.038(4) 0.026(3) -0.001(3) 0.008(2) -0.011(3)
C4 0.029(3) 0.051(5) 0.016(3) 0.001(3) 0.014(2) -0.001(3)
C5 0.027(3) 0.044(4) 0.012(3) 0.008(3) 0.013(2) 0.010(3)
C6 0.021(2) 0.035(4) 0.015(3) 0.009(2) 0.013(2) -0.003(2)
C7 0.026(3) 0.018(3) 0.021(3) 0.005(2) 0.020(2) 0.004(2)
C8 0.041(3) 0.015(3) 0.021(3) -0.002(2) 0.017(2) -0.002(2)
C9 0.033(3) 0.016(3) 0.026(3) -0.005(3) 0.015(2) -0.004(3)
C10 0.019(3) 0.022(3) 0.029(3) -0.005(2) 0.011(2) -0.007(3)
C11 0.016(2) 0.036(3) 0.016(2) -0.001(3) 0.0087(18) -0.004(3)
C12 0.026(3) 0.036(4) 0.020(3) -0.003(3) 0.009(2) -0.006(3)
C13 0.030(3) 0.061(5) 0.017(3) -0.002(3) 0.006(2) -0.001(3)
C14 0.028(3) 0.053(5) 0.019(3) 0.003(3) 0.010(2) 0.011(3)
C15 0.023(3) 0.035(4) 0.025(3) -0.001(3) 0.008(2) 0.004(3)
C16 0.015(2) 0.032(3) 0.012(2) 0.006(2) 0.006(2) 0.004(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Cl1 . 2.4680(16) yes
Mn1 O1 . 1.893(4) yes
Mn1 O2 . 1.886(4) yes
Mn1 O3 . 2.383(4) yes
Mn1 N1 . 1.978(5) yes
Mn1 N2 . 1.982(5) yes
N1 C7 . 1.292(6) no
N1 C8 . 1.462(7) no
N2 C10 . 1.285(7) no
N2 C9 . 1.469(7) no
O1 C1 . 1.358(4) no
O2 C16 . 1.354(4) no
O3 H16 . 0.814 no
O3 H17 . 0.817 no
C1 C2 . 1.39 no
C1 C6 . 1.39 no
C2 C3 . 1.39 no
C2 H2 . 0.95 no
C3 C4 . 1.39 no
C3 H3 . 0.95 no
C4 C5 . 1.39 no
C4 H4 . 0.95 no
C5 C6 . 1.39 no
C5 H5 . 0.95 no
C6 C7 . 1.445(6) no
C7 H7 . 0.95 no
C8 C9 . 1.524(8) no
C8 H8A . 0.99 no
C8 H8B . 0.99 no
C9 H9A . 0.99 no
C9 H9B . 0.99 no
C10 C11 . 1.456(7) no
C10 H10 . 0.95 no
C11 C12 . 1.39 no
C11 C16 . 1.39 no
C12 C13 . 1.39 no
C12 H12 . 0.95 no
C13 C14 . 1.39 no
C13 H13 . 0.95 no
C14 C15 . 1.39 no
C14 H14 . 0.95 no
C15 C16 . 1.39 no
C15 H15 . 0.95 no