#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200320.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_2200320
loop_
_publ_author_name
'Shen, Xu-Jie'
'Chen, Hui-Lan'
'Duan, Chun-Ying'
'Liu, Yong-Jiang'
_publ_section_title
;
Aqua(n-pentyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one)dioximato-
\k^4^N]cobalt(III) perchlorate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m188
_journal_page_last               m189
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C5 H11) (C11 H19 N4 O2) (H2 O)] Cl O4'
_chemical_formula_moiety         'C16 H32 Co N4 O3 1+, Cl O4 1-'
_chemical_formula_sum            'C16 H32 Cl Co N4 O7'
_chemical_formula_weight         486.84
_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                 96.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.761(4)
_cell_length_b                   6.6774(13)
_cell_length_c                   19.173(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2257.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.433
_[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               2200320
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
Co1 .21442(3) 1.25797(10) .45904(3) .0355(2) Uani d . 1 . . Co
N1 .2254(2) 1.4165(6) .3801(2) .0406(10) Uani d . 1 . . N
N2 .1520(2) 1.1049(6) .3910(2) .0438(10) Uani d . 1 . . N
N3 .2022(3) 1.1065(7) .5413(2) .0475(11) Uani d . 1 . . N
N4 .2745(2) 1.4159(7) .5252(2) .0450(10) Uani d . 1 . . N
O1 .2657(2) 1.5843(5) .3831(2) .0514(9) Uani d . 1 . . O
O2 .3087(2) 1.5841(6) .5088(2) .0584(11) Uani d . 1 . . O
H2 .298(4) 1.587(10) .463(4) .070 Uiso d . 1 . . H
C1 .1845(4) 1.4823(11) .2565(3) .0722(19) Uani d . 1 . . C
H1A .2079 1.6102 .2668 .108 Uiso calc R 1 . . H
H1B .1326 1.5013 .2370 .108 Uiso calc R 1 . . H
H1C .2112 1.4125 .2232 .108 Uiso calc R 1 . . H
C2 .1873(3) 1.3629(9) .3221(3) .0460(13) Uani d . 1 . . C
C3 .1449(3) 1.1768(9) .3289(3) .0488(13) Uani d . 1 . . C
C4 .0994(4) 1.0879(12) .2659(4) .082(2) Uani d . 1 . . C
H4A .0743 .9694 .2794 .123 Uiso calc R 1 . . H
H4B .1324 1.0540 .2315 .123 Uiso calc R 1 . . H
H4C .0623 1.1832 .2462 .123 Uiso calc R 1 . . H
C5 .1146(4) .9197(9) .4084(4) .0638(17) Uani d . 1 . . C
H5A .1487 .8076 .4047 .077 Uiso calc R 1 . . H
H5B .0698 .8987 .3750 .077 Uiso calc R 1 . . H
C6 .0925(3) .9277(9) .4811(4) .0653(18) Uani d . 1 . . C
H6A .0592 .8155 .4872 .078 Uiso calc R 1 . . H
H6B .0637 1.0495 .4859 .078 Uiso calc R 1 . . H
C7 .1573(4) .9222(9) .5388(4) .0680(18) Uani d . 1 . . C
H7A .1378 .9036 .5835 .082 Uiso calc R 1 . . H
H7B .1897 .8089 .5315 .082 Uiso calc R 1 . . H
C8 .2344(5) 1.0920(14) .6695(3) .088(2) Uani d . 1 . . C
H8A .2202 .9534 .6650 .132 Uiso calc R 1 . . H
H8B .1981 1.1628 .6934 .132 Uiso calc R 1 . . H
H8C .2837 1.1030 .6959 .132 Uiso calc R 1 . . H
C9 .2363(3) 1.1800(10) .5984(3) .0534(15) Uani d . 1 . . C
C10 .2786(3) 1.3644(10) .5899(3) .0531(14) Uani d . 1 . . C
C11 .3195(5) 1.4819(13) .6477(4) .087(2) Uani d . 1 . . C
H11A .3535 1.5737 .6289 .131 Uiso calc R 1 . . H
H11B .3479 1.3930 .6803 .131 Uiso calc R 1 . . H
H11C .2837 1.5553 .6714 .131 Uiso calc R 1 . . H
C12 .3035(3) 1.0888(8) .4441(3) .0451(12) Uani d . 1 . . C
H12A .3198 1.0193 .4877 .054 Uiso calc R 1 . . H
H12B .2865 .9877 .4094 .054 Uiso calc R 1 . . H
C13 .3715(3) 1.1902(9) .4208(3) .0572(15) Uani d . 1 . . C
H13A .3900 1.2906 .4552 .069 Uiso calc R 1 . . H
H13B .3568 1.2577 .3764 .069 Uiso calc R 1 . . H
C14 .4342(3) 1.0432(11) .4121(3) .0620(17) Uani d . 1 . . C
H14A .4495 .9795 .4571 .074 Uiso calc R 1 . . H
H14B .4144 .9397 .3795 .074 Uiso calc R 1 . . H
C15 .5022(4) 1.1325(15) .3865(4) .095(3) Uani d . 1 . . C
H15A .5231 1.2323 .4201 .114 Uiso calc R 1 . . H
H15B .4865 1.2010 .3425 .114 Uiso calc R 1 . . H
C16 .5640(4) .9850(17) .3750(5) .123(4) Uani d . 1 . . C
H16A .6070 1.0560 .3616 .184 Uiso calc R 1 . . H
H16B .5455 .8930 .3384 .184 Uiso calc R 1 . . H
H16C .5787 .9124 .4176 .184 Uiso calc R 1 . . H
Cl1 -.05350(9) 1.4968(3) .34438(8) .0691(5) Uani d D 1 . . Cl
O11 -.0698(6) 1.6479(14) .3937(5) .136(4) Uani d PDU .729(11) A 1 O
O12 -.0058(7) 1.5779(19) .3001(5) .134(5) Uani d PDU .729(11) A 1 O
O13 -.1226(5) 1.422(2) .3136(8) .156(6) Uani d PDU .729(11) A 1 O
O14 -.0111(5) 1.3465(14) .3873(5) .127(4) Uani d PDU .729(11) A 1 O
O1W .1210(2) 1.4376(6) .4753(2) .0493(9) Uani d D 1 . . O
H1WA .117(3) 1.415(9) .5183(8) .059 Uiso d D 1 . . H
H1WB .0781(15) 1.424(9) .4510(19) .059 Uiso d D 1 . . H
O11' -.0731(18) 1.671(3) .3023(14) .164(12) Uani d PDU .271(11) A 2 O
O12' -.0883(15) 1.326(3) .3105(14) .145(13) Uani d PDU .271(11) A 2 O
O13' -.0645(19) 1.520(5) .4148(7) .183(11) Uani d PDU .271(11) A 2 O
O14' .0262(6) 1.476(4) .3418(15) .135(10) Uani d PDU .271(11) A 2 O
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
Co1 .0351(4) .0337(4) .0388(4) .0032(3) .0084(2) .0021(3)
N1 .039(2) .036(2) .048(2) .0045(19) .0108(19) .0028(19)
N2 .033(2) .035(2) .063(3) .0005(18) .0037(19) -.004(2)
N3 .049(3) .041(2) .056(3) .012(2) .021(2) .013(2)
N4 .043(2) .047(3) .046(3) .005(2) .0076(19) -.006(2)
O1 .051(2) .041(2) .064(2) -.0085(17) .0093(18) .0100(18)
O2 .063(3) .047(2) .065(2) -.011(2) .005(2) -.009(2)
C1 .077(4) .090(5) .048(3) .004(4) .003(3) .015(3)
C2 .042(3) .054(3) .042(3) .005(3) .003(2) .007(3)
C3 .039(3) .056(3) .049(3) .010(3) -.002(2) -.010(3)
C4 .062(4) .095(5) .083(5) .001(4) -.015(4) -.023(4)
C5 .053(3) .040(3) .099(5) -.006(3) .011(3) -.004(3)
C6 .047(3) .041(3) .113(5) .000(3) .033(4) .012(3)
C7 .079(4) .050(4) .082(4) .008(3) .036(4) .020(3)
C8 .098(5) .117(7) .053(4) .033(5) .025(4) .026(4)
C9 .057(3) .060(4) .046(3) .023(3) .018(3) .010(3)
C10 .051(3) .067(4) .041(3) .018(3) .003(2) -.005(3)
C11 .098(5) .108(6) .053(4) .015(5) -.004(4) -.016(4)
C12 .040(3) .049(3) .046(3) .008(2) .006(2) -.001(2)
C13 .043(3) .065(4) .066(4) .008(3) .018(3) -.002(3)
C14 .042(3) .100(5) .043(3) .016(3) -.002(2) -.006(3)
C15 .056(4) .135(8) .101(6) .019(5) .036(4) .007(6)
C16 .067(5) .212(12) .093(6) .050(7) .022(4) -.010(7)
Cl1 .0502(8) .1036(14) .0546(9) .0016(9) .0114(7) .0000(9)
O11 .194(10) .113(8) .121(8) .051(8) .097(7) .013(6)
O12 .150(10) .179(12) .083(6) -.078(9) .054(6) -.015(6)
O13 .077(7) .190(13) .180(10) -.040(7) -.071(7) .061(9)
O14 .077(6) .123(7) .174(10) .014(6) -.017(6) .030(7)
O1W .045(2) .044(2) .061(2) .0123(18) .0125(17) .002(2)
O11' .15(2) .16(2) .18(2) .06(2) .01(2) .05(2)
O12' .10(2) .20(3) .114(18) -.09(2) -.049(17) .02(2)
O13' .28(2) .16(2) .122(19) .00(2) .073(19) .008(18)
O14' .123(17) .15(2) .14(2) .041(16) .068(16) -.023(17)
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
Co1 N1 . 1.876(4) yes
Co1 N4 . 1.880(4) yes
Co1 N2 . 1.905(4) yes
Co1 N3 . 1.908(4) yes
Co1 C12 . 1.993(5) yes
Co1 O1W . 2.100(3) yes
N1 C2 . 1.281(7) yes
N1 O1 . 1.327(5) yes
N2 C3 . 1.276(7) yes
N2 C5 . 1.461(7) yes
N3 C9 . 1.284(7) yes
N3 C7 . 1.464(8) yes
N4 C10 . 1.280(7) yes
N4 O2 . 1.332(6) yes
C1 C2 . 1.485(8) no
C2 C3 . 1.467(8) no
C3 C4 . 1.492(8) no
C5 C6 . 1.496(9) yes
C6 C7 . 1.498(9) yes
C8 C9 . 1.488(8) no
C9 C10 . 1.462(9) no
C10 C11 . 1.475(9) no
C12 C13 . 1.498(7) no
C13 C14 . 1.509(8) no
C14 C15 . 1.482(9) no
C15 C16 . 1.511(11) no
Cl1 O12 . 1.380(6) no
Cl1 O13 . 1.391(7) no
Cl1 O13' . 1.396(9) no
Cl1 O12' . 1.416(9) no
Cl1 O14' . 1.430(9) no
Cl1 O11 . 1.436(7) no
Cl1 O11' . 1.437(9) no
Cl1 O14 . 1.450(6) no
O2 H2 . .87(7) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C4 H4A . .9600 ?
C4 H4B . .9600 ?
C4 H4C . .9600 ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?
C8 H8C . .9600 ?
C11 H11A . .9600 ?
C11 H11B . .9600 ?
C11 H11C . .9600 ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 H14A . .9700 ?
C14 H14B . .9700 ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 H16A . .9600 ?
C16 H16B . .9600 ?
C16 H16C . .9600 ?
O1W H1WA . .850(10) ?
O1W H1WB . .849(10) ?