#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200654.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_2200654
loop_
_publ_author_name
'Huang, Deguang'
'Zhang, Xiaofeng'
'Zhu, Hongping'
'Chen, Changneng'
'Liu, Qiutian'
_publ_section_title
;
Aqua(N,N'-disalicylideneethylenediamino-N,N'O,O')(4,5-imidazoledicarboxylato-
O)manganese(III) monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m441
_journal_page_last               m443
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Mn (C5 H3 N2 O4) (C16 H14 N2 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C21 H21 Mn N4 O8'
_chemical_formula_sum            'C21 H21 Mn N4 O8'
_chemical_formula_weight         512.36
_chemical_name_common            'C21 H21 Mn N4 O8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.009
_cell_length_b                   19.8634(4)
_cell_length_c                   16.2811(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2221.93(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.532
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2200654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mn .70172(5) .140530(19) .66060(2) .03263(16) Uani d . 1 . . Mn
O1 .4914(3) .19651(9) .61470(12) .0434(5) Uani d . 1 . . O
O2 .5865(3) .10854(10) .74902(11) .0404(4) Uani d . 1 . . O
O3 .5628(4) .05662(12) .57685(16) .0579(6) Uani d . 1 . . O
O4 .8303(3) .22437(10) .73898(13) .0508(5) Uani d . 1 . . O
O5 1.1027(3) .27560(10) .72089(14) .0527(5) Uani d . 1 . . O
O6 1.2978(3) .37689(12) .78152(17) .0594(6) Uani d . 1 . . O
O7 1.2960(3) .44854(11) .88485(15) .0608(6) Uani d . 1 . . O
O8 .4549(4) .22497(13) .82464(17) .0551(6) Uani d . 1 . . O
N1 .8476(3) .16515(11) .57174(13) .0377(5) Uani d . 1 . . N
N2 .9318(3) .08161(11) .69864(14) .0409(5) Uani d . 1 . . N
N3 .7437(3) .32662(12) .83806(14) .0404(5) Uani d . 1 . . N
H3A .6498 .2982 .8262 .048 Uiso calc R 1 . . H
N4 .9135(3) .41443(12) .89485(14) .0428(5) Uani d . 1 . . N
C1 .4872(4) .24580(14) .55992(17) .0383(6) Uani d . 1 . . C
C2 .3291(4) .29061(15) .54791(19) .0504(7) Uani d . 1 . . C
H2A .2334 .2860 .5798 .061 Uiso calc R 1 . . H
C3 .3145(6) .34166(18) .4890(2) .0649(9) Uani d . 1 . . C
H3B .2088 .3708 .4820 .078 Uiso calc R 1 . . H
C4 .4528(6) .35008(18) .4407(2) .0682(10) Uani d . 1 . . C
H4B .4395 .3843 .4010 .082 Uiso calc R 1 . . H
C5 .6102(5) .30794(17) .45151(19) .0583(8) Uani d . 1 . . C
H5A .7041 .3140 .4190 .070 Uiso calc R 1 . . H
C6 .6325(4) .25537(14) .51120(17) .0416(6) Uani d . 1 . . C
C7 .8014(4) .21302(15) .51856(17) .0431(6) Uani d . 1 . . C
H7A .8843 .2210 .4816 .052 Uiso calc R 1 . . H
C8 1.0222(4) .12261(16) .5725(2) .0493(7) Uani d . 1 . . C
H8A 1.1202 .1478 .5509 .059 Uiso calc R 1 . . H
H8B .9876 .0832 .5376 .059 Uiso calc R 1 . . H
C9 1.0998(4) .10187(16) .6617(2) .0508(8) Uani d . 1 . . C
H9A 1.1897 .0645 .6634 .061 Uiso calc R 1 . . H
H9B 1.1683 .1391 .6930 .061 Uiso calc R 1 . . H
C10 .9354(4) .02887(15) .74407(18) .0477(7) Uani d . 1 . . C
H10A 1.0448 .0015 .7500 .057 Uiso calc R 1 . . H
C11 .7833(5) .00860(14) .78675(18) .0487(7) Uani d . 1 . . C
C12 .8058(6) -.05244(19) .8325(2) .0719(11) Uani d . 1 . . C
H12A .9134 -.0795 .8310 .086 Uiso calc R 1 . . H
C13 .6746(8) -.0725(2) .8783(3) .0893(14) Uani d . 1 . . C
H13A .6903 -.1133 .9070 .107 Uiso calc R 1 . . H
C14 .5163(7) -.0314(2) .8820(2) .0784(12) Uani d . 1 . . C
H14A .4271 -.0448 .9141 .094 Uiso calc R 1 . . H
C15 .4878(5) .02932(18) .83891(19) .0588(8) Uani d . 1 . . C
H15A .3817 .0563 .8429 .071 Uiso calc R 1 . . H
C16 .6195(4) .04963(14) .78943(16) .0429(7) Uani d . 1 . . C
C17 .9523(4) .27048(13) .75183(16) .0370(6) Uani d . 1 . . C
C18 .9150(3) .32475(12) .80983(15) .0321(5) Uani d . 1 . . C
C19 .7488(4) .38066(16) .88730(19) .0475(7) Uani d . 1 . . C
H19A .6475 .3931 .9134 .057 Uiso calc R 1 . . H
C20 1.0192(4) .37964(13) .84560(16) .0345(6) Uani d . 1 . . C
C21 1.2155(4) .40446(14) .83944(19) .0434(7) Uani d . 1 . . C
H8C .506(7) .191(3) .804(3) .100(16) Uiso d . 1 . . H
H6A 1.227(7) .341(2) .755(3) .105(16) Uiso d . 1 . . H
H8D .370(6) .232(2) .785(3) .076(14) Uiso d . 1 . . H
H3C .528(6) .063(2) .532(3) .066(12) Uiso d . 1 . . H
H3D .563(6) .016(3) .586(3) .094(15) Uiso d . 1 . . H
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
Mn .0330(2) .0276(2) .0371(3) -.00024(15) .00621(17) -.00084(15)
O1 .0383(10) .0365(11) .0570(12) .0048(8) .0134(8) .0125(9)
O2 .0434(10) .0349(10) .0435(10) -.0014(8) .0104(8) .0033(8)
O3 .0937(17) .0298(12) .0405(13) -.0141(11) -.0104(11) .0012(10)
O4 .0557(12) .0414(12) .0575(13) -.0156(9) .0163(10) -.0192(9)
O5 .0473(11) .0487(13) .0680(14) -.0042(9) .0258(10) -.0179(10)
O6 .0435(12) .0504(13) .0907(18) -.0103(10) .0282(12) -.0141(12)
O7 .0540(12) .0450(13) .0803(16) -.0171(10) .0060(11) -.0129(11)
O8 .0491(13) .0525(15) .0671(16) -.0037(11) .0194(13) -.0076(12)
N1 .0395(12) .0325(12) .0422(12) -.0025(10) .0104(10) -.0067(10)
N2 .0393(12) .0361(13) .0438(12) .0057(10) -.0002(10) -.0098(10)
N3 .0359(11) .0429(14) .0442(12) -.0093(10) .0124(9) -.0106(10)
N4 .0461(13) .0395(13) .0428(13) -.0027(10) .0087(10) -.0108(10)
C1 .0440(14) .0325(14) .0367(14) -.0036(11) .0037(11) -.0019(11)
C2 .0507(17) .0464(17) .0516(17) .0136(14) .0040(14) .0032(14)
C3 .078(2) .053(2) .058(2) .0209(18) -.0004(18) .0124(16)
C4 .102(3) .052(2) .0470(18) .014(2) .0069(19) .0193(15)
C5 .082(2) .0528(19) .0417(16) -.0031(18) .0165(15) .0064(14)
C6 .0539(16) .0339(14) .0355(14) -.0018(12) .0059(12) -.0030(11)
C7 .0488(15) .0428(16) .0406(15) -.0095(13) .0159(12) -.0074(12)
C8 .0443(16) .0486(17) .0596(19) .0000(13) .0215(14) -.0118(14)
C9 .0360(15) .0480(18) .067(2) .0067(12) .0077(13) -.0141(15)
C10 .0499(16) .0390(16) .0471(16) .0084(13) -.0073(13) -.0084(13)
C11 .0645(18) .0350(15) .0392(15) .0003(14) -.0077(14) -.0011(12)
C12 .101(3) .045(2) .058(2) .0057(19) -.012(2) .0091(16)
C13 .136(4) .056(2) .065(2) -.013(3) -.007(3) .026(2)
C14 .103(3) .074(3) .055(2) -.027(2) .006(2) .0225(19)
C15 .070(2) .057(2) .0473(17) -.0172(17) .0063(15) .0080(15)
C16 .0541(16) .0377(15) .0318(13) -.0138(13) -.0040(11) .0014(11)
C17 .0357(14) .0339(14) .0406(14) .0014(11) .0057(11) -.0030(11)
C18 .0309(12) .0311(13) .0347(12) -.0021(10) .0076(10) -.0005(10)
C19 .0453(16) .0536(18) .0483(17) -.0025(14) .0204(13) -.0134(14)
C20 .0374(13) .0289(13) .0369(14) .0006(11) .0065(11) -.0012(10)
C21 .0372(14) .0327(15) .0578(17) -.0033(12) .0036(13) .0038(13)
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
Mn O1 . 1.8793(18) yes
Mn O2 . 1.8944(18) yes
Mn N2 . 1.989(2) yes
Mn N1 . 1.991(2) yes
Mn O4 . 2.1815(19) yes
Mn O3 . 2.249(2) yes
O1 C1 . 1.321(3) ?
O2 C16 . 1.340(3) ?
O4 C17 . 1.242(3) ?
O5 C17 . 1.259(3) ?
O6 C21 . 1.318(4) ?
O7 C21 . 1.211(4) ?
N1 C7 . 1.284(4) ?
N1 C8 . 1.485(4) ?
N2 C10 . 1.280(4) ?
N2 C9 . 1.480(4) ?
N3 C19 . 1.336(4) ?
N3 C18 . 1.369(3) ?
N4 C19 . 1.320(4) ?
N4 C20 . 1.380(3) ?
C1 C2 . 1.405(4) ?
C1 C6 . 1.422(4) ?
C2 C3 . 1.385(4) ?
C3 C4 . 1.373(6) ?
C4 C5 . 1.368(5) ?
C5 C6 . 1.414(4) ?
C6 C7 . 1.437(4) ?
C8 C9 . 1.505(5) ?
C10 C11 . 1.440(5) ?
C11 C16 . 1.416(4) ?
C11 C12 . 1.415(5) ?
C12 C13 . 1.354(6) ?
C13 C14 . 1.389(6) ?
C14 C15 . 1.389(5) ?
C15 C16 . 1.399(4) ?
C17 C18 . 1.490(3) ?
C18 C20 . 1.376(4) ?
C20 C21 . 1.484(4) ?