#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011349.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_2011349
loop_
_publ_author_name
'Hu, Xiaopeng'
' Feng, Xiaolong'
'Cai, Jiwen'
'Ji, Liangnian'
_publ_section_title
;
[Tris(2-aminoethyl)amine-\k^4^N]chloro(dimethyl sulfoxide-O)cobalt(III)
diperchlorate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e388
_journal_page_last               e389
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Cl (C6 H18 N4) (C2 H6 O S)] (Cl O4)2'
_chemical_formula_moiety         'C8 H24 Co N4 Cl O S, Cl2 O8'
_chemical_formula_sum            'C8 H24 Cl3 Co N4 O9 S'
_chemical_formula_weight         517.65
_chemical_name_common            '[Co(tren)(dmso)Cl](ClO~4~)~2~'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0177(10)
_cell_length_b                   15.7193(8)
_cell_length_c                   12.9074(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3953.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.739
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2011349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 .41961(2) .41694(3) .82622(3) .02703(11) Uani d . 1 . . Co
Cl1 .44355(4) .39637(6) 1.00340(6) .0384(2) Uani d . 1 . . Cl
C1 .4004(2) .2793(2) .6763(3) .0474(9) Uani d . 1 . . C
H1A .4407 .2685 .6484 .057 Uiso calc R 1 . . H
H1B .3706 .2300 .6616 .057 Uiso calc R 1 . . H
C2 .3634(2) .3571(2) .6244(3) .0432(9) Uani d . 1 . . C
H2A .3603 .3557 .5483 .052 Uiso calc R 1 . . H
H2B .3173 .3589 .6361 .052 Uiso calc R 1 . . H
C3 .3624(2) .5142(2) .6485(3) .0420(8) Uani d . 1 . . C
H3A .3151 .5044 .6520 .050 Uiso calc R 1 . . H
H3B .3629 .5341 .5776 .050 Uiso calc R 1 . . H
C4 .3948(2) .5798(2) .7303(3) .0449(9) Uani d . 1 . . C
H4A .4384 .5984 .7174 .054 Uiso calc R 1 . . H
H4B .3650 .6289 .7262 .054 Uiso calc R 1 . . H
C5 .47061(19) .4408(2) .6397(3) .0411(8) Uani d . 1 . . C
H5A .4677 .4106 .5732 .049 Uiso calc R 1 . . H
H5B .4804 .5001 .6285 .049 Uiso calc R 1 . . H
C6 .52769(19) .4037(2) .7242(3) .0428(8) Uani d . 1 . . C
H6A .5276 .3421 .7188 .051 Uiso calc R 1 . . H
H6B .5717 .4247 .7158 .051 Uiso calc R 1 . . H
C7 .2072(2) .3338(4) .8163(4) .0817(17) Uani d . 1 . . C
H7A .2121 .2889 .7681 .123 Uiso calc R 1 . . H
H7B .1875 .3828 .7765 .123 Uiso calc R 1 . . H
H7C .1778 .3151 .8610 .123 Uiso calc R 1 . . H
C8 .2643(3) .4418(4) .9745(4) .0879(19) Uani d . 1 . . C
H8A .3043 .4635 1.0232 .132 Uiso calc R 1 . . H
H8B .2330 .4192 1.0137 .132 Uiso calc R 1 . . H
H8C .2424 .4869 .9290 .132 Uiso calc R 1 . . H
N1 .40288(14) .43391(17) .6723(2) .0326(6) Uani d . 1 . . N
N2 .42128(15) .29496(17) .7944(2) .0351(6) Uani d . 1 . . N
H2C .4638 .2745 .8200 .042 Uiso calc R 1 . . H
H2D .3924 .2672 .8268 .042 Uiso calc R 1 . . H
N3 .40533(15) .53916(18) .8373(2) .0374(6) Uani d . 1 . . N
H3C .3684 .5485 .8645 .045 Uiso calc R 1 . . H
H3D .4421 .5625 .8816 .045 Uiso calc R 1 . . H
N4 .51570(14) .43012(18) .8288(2) .0354(6) Uani d . 1 . . N
H4C .5282 .4848 .8418 .042 Uiso calc R 1 . . H
H4D .5410 .3978 .8808 .042 Uiso calc R 1 . . H
O1 .32101(12) .40697(16) .81506(18) .0398(6) Uani d . 1 . . O
S1 .28878(5) .36036(7) .89622(7) .0460(2) Uani d . 1 . . S
Co2 .90425(2) .47537(3) .80758(3) .02916(12) Uani d . 1 . . Co
Cl2 .90154(4) .50517(6) .97645(6) .0403(2) Uani d . 1 . . Cl
C9 .9334(2) .3643(2) .6580(3) .0459(9) Uani d . 1 . . C
H9A .9473 .3540 .5919 .055 Uiso calc R 1 . . H
H9B .8974 .3243 .6630 .055 Uiso calc R 1 . . H
C10 .9940(2) .3534(3) .7517(3) .0490(10) Uani d . 1 . . C
H10A 1.0062 .2937 .7615 .059 Uiso calc R 1 . . H
H10B 1.0334 .3844 .7396 .059 Uiso calc R 1 . . H
C11 .8368(2) .4649(3) .5963(3) .0524(10) Uani d . 1 . . C
H11A .8080 .4183 .6091 .063 Uiso calc R 1 . . H
H11B .8367 .4658 .5211 .063 Uiso calc R 1 . . H
C12 .8097(2) .5480(3) .6284(3) .0561(11) Uani d . 1 . . C
H12A .8299 .5953 .5981 .067 Uiso calc R 1 . . H
H12B .7603 .5505 .6026 .067 Uiso calc R 1 . . H
C13 .9575(2) .5150(3) .6277(3) .0492(10) Uani d . 1 . . C
H13A 1.0015 .4875 .6330 .059 Uiso calc R 1 . . H
H13B .9399 .5317 .5542 .059 Uiso calc R 1 . . H
C14 .9667(2) .5927(3) .6976(3) .0513(10) Uani d . 1 . . C
H14A 1.0080 .6230 .6924 .062 Uiso calc R 1 . . H
H14B .9278 .6306 .6761 .062 Uiso calc R 1 . . H
C15 .7205(2) .3111(3) .7826(4) .0580(11) Uani d . 1 . . C
H15A .6968 .3444 .7232 .087 Uiso calc R 1 . . H
H15B .6884 .2911 .8221 .087 Uiso calc R 1 . . H
H15C .7421 .2634 .7573 .087 Uiso calc R 1 . . H
C16 .8177(3) .2996(3) .9678(3) .0641(12) Uani d . 1 . . C
H16A .8537 .3253 1.0205 .096 Uiso calc R 1 . . H
H16B .8357 .2517 .9368 .096 Uiso calc R 1 . . H
H16C .7818 .2809 1.0006 .096 Uiso calc R 1 . . H
N5 .90814(14) .4532(2) .6607(2) .0373(6) Uani d . 1 . . N
N6 .97329(15) .38707(19) .8475(2) .0391(7) Uani d . 1 . . N
H6C 1.0103 .4085 .8933 .047 Uiso calc R 1 . . H
H6D .9564 .3445 .8805 .047 Uiso calc R 1 . . H
N7 .82847(15) .5530(2) .7481(2) .0398(7) Uani d . 1 . . N
H7D .7917 .5395 .7737 .048 Uiso calc R 1 . . H
H7E .8408 .6067 .7682 .048 Uiso calc R 1 . . H
N8 .97208(15) .56278(19) .8081(2) .0400(7) Uani d . 1 . . N
H8D .9650 .6065 .8493 .048 Uiso calc R 1 . . H
H8E 1.0144 .5418 .8348 .048 Uiso calc R 1 . . H
O2 .83867(13) .38252(17) .79914(19) .0428(6) Uani d . 1 . . O
S2 .78427(5) .37518(6) .86688(7) .0412(2) Uani d . 1 . . S
Cl3 .63998(4) .57897(5) .69409(7) .0394(2) Uani d . 1 . . Cl
O3 .57936(18) .5972(2) .7279(4) .0917(13) Uani d . 1 . . O
O4 .6244(3) .5306(3) .5990(3) .1090(16) Uani d . 1 . . O
O5 .67627(18) .6541(2) .6797(4) .0849(12) Uani d . 1 . . O
O6 .6813(2) .5265(3) .7703(3) .1044(15) Uani d . 1 . . O
Cl4 .60941(5) .25236(7) .50364(8) .0533(3) Uani d . 1 . . Cl
O7 .66763(17) .3058(2) .5081(3) .0751(10) Uani d . 1 . . O
O8 .5887(2) .2502(3) .6005(3) .0995(14) Uani d . 1 . . O
O9 .6279(2) .1649(3) .4860(4) .1038(14) Uani d . 1 . . O
O10 .5582(2) .2712(4) .4144(4) .141(2) Uani d . 1 . . O
Cl5 .15410(7) .59792(9) .72736(11) .0735(4) Uani d . 1 . . Cl
O11 .1238(2) .5341(3) .7779(4) .1129(16) Uani d . 1 A . O
O12 .1346(3) .6767(3) .7586(5) .139(2) Uani d . 1 A . O
O13 .1225(5) .5972(6) .6194(4) .212(4) Uani d . 1 A . O
O14A .2292(5) .6009(7) .7868(9) .116(3) Uiso d P .50 A 1 O
O14B .2160(5) .5861(6) .7149(9) .110(3) Uiso d P .50 A 2 O
Cl6 .09721(9) .26153(7) .55487(9) .0785(4) Uani d . 1 . . Cl
O15 .0967(2) .3497(2) .5750(3) .0935(13) Uani d . 1 B . O
O16 .0947(3) .2385(3) .4540(4) .136(2) Uani d . 1 B . O
O18A .1324(5) .2133(6) .6380(8) .101(3) Uiso d P .50 B 3 O
O17B .0953(3) .2205(4) .6478(5) .0554(15) Uiso d P .50 B 4 O
O18B .1790(6) .2393(8) .5681(10) .139(4) Uiso d P .50 B 5 O
O17A .0192(4) .2251(5) .5427(6) .089(2) Uiso d P .50 B 6 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 .0336(2) .0256(2) .0221(2) -.00252(16) .00670(16) -.00156(16)
Cl1 .0451(5) .0443(5) .0240(4) -.0050(4) .0043(3) -.0005(3)
C1 .076(3) .0323(19) .0350(19) -.0116(18) .0154(18) -.0083(15)
C2 .059(2) .044(2) .0251(16) -.0161(17) .0067(15) -.0051(15)
C3 .049(2) .042(2) .0331(18) .0040(16) .0056(15) .0089(15)
C4 .065(2) .0305(18) .0396(19) .0058(16) .0120(17) .0069(15)
C5 .053(2) .043(2) .0321(17) -.0031(16) .0199(16) .0014(15)
C6 .047(2) .041(2) .047(2) -.0001(16) .0246(17) -.0005(16)
C7 .047(3) .126(5) .068(3) -.036(3) .005(2) .000(3)
C8 .068(3) .145(5) .056(3) .026(3) .023(2) -.028(3)
N1 .0416(15) .0331(15) .0236(13) -.0044(12) .0084(11) .0001(11)
N2 .0474(16) .0270(14) .0315(14) -.0056(12) .0102(12) -.0034(11)
N3 .0473(17) .0297(15) .0347(15) .0013(12) .0085(13) -.0031(12)
N4 .0367(15) .0334(15) .0349(15) -.0003(12) .0062(12) .0010(12)
O1 .0353(12) .0535(16) .0313(12) -.0054(11) .0092(10) .0009(11)
S1 .0371(5) .0663(7) .0361(5) -.0060(4) .0112(4) .0044(4)
Co2 .0309(2) .0324(2) .0241(2) .00308(17) .00624(16) -.00085(17)
Cl2 .0405(4) .0530(5) .0274(4) -.0001(4) .0081(3) -.0078(3)
C9 .062(2) .042(2) .0378(19) .0069(17) .0180(17) -.0091(16)
C10 .061(2) .047(2) .042(2) .0207(18) .0184(18) .0010(17)
C11 .045(2) .084(3) .0251(17) .010(2) .0034(15) -.0011(18)
C12 .048(2) .085(3) .035(2) .026(2) .0081(17) .013(2)
C13 .056(2) .057(2) .041(2) .0089(19) .0237(18) .0117(18)
C14 .058(2) .045(2) .058(2) .0021(18) .027(2) .0109(19)
C15 .049(2) .065(3) .058(3) -.020(2) .010(2) -.012(2)
C16 .081(3) .066(3) .044(2) -.008(2) .012(2) .012(2)
N5 .0401(16) .0472(17) .0254(13) .0075(13) .0094(12) .0002(12)
N6 .0457(17) .0368(16) .0333(15) .0096(13) .0058(13) .0008(12)
N7 .0371(15) .0470(17) .0355(15) .0110(13) .0086(12) .0012(13)
N8 .0406(16) .0358(16) .0452(17) .0003(12) .0130(13) -.0016(13)
O2 .0490(15) .0455(15) .0370(13) -.0116(11) .0159(11) -.0091(11)
S2 .0431(5) .0446(5) .0374(5) -.0059(4) .0127(4) -.0045(4)
Cl3 .0411(5) .0369(5) .0416(5) .0051(3) .0121(4) .0007(4)
O3 .067(2) .057(2) .171(4) -.0099(16) .068(3) -.027(2)
O4 .156(4) .125(4) .057(2) -.053(3) .048(2) -.030(2)
O5 .072(2) .0446(18) .157(4) -.0041(15) .065(2) -.005(2)
O6 .071(2) .143(4) .091(3) .013(2) .002(2) .061(3)
Cl4 .0612(6) .0568(6) .0400(5) -.0162(5) .0077(4) -.0032(4)
O7 .071(2) .072(2) .078(2) -.0262(17) .0068(17) .0026(18)
O8 .111(3) .125(4) .075(3) -.034(3) .045(2) -.034(2)
O9 .128(4) .068(3) .130(4) -.020(2) .061(3) -.028(2)
O10 .108(3) .169(5) .111(4) -.067(3) -.049(3) .076(3)
Cl5 .0898(9) .0703(8) .0717(8) -.0073(6) .0420(7) -.0020(6)
O11 .094(3) .121(4) .130(4) .000(3) .039(3) .058(3)
O12 .153(5) .088(3) .177(5) .006(3) .038(4) -.047(3)
O13 .303(10) .285(10) .066(3) -.061(8) .078(5) -.017(4)
Cl6 .1522(13) .0433(6) .0406(6) .0138(7) .0233(7) .0044(5)
O15 .162(4) .0413(18) .073(2) .007(2) .019(2) .0079(17)
O16 .241(7) .094(3) .073(3) .004(4) .038(3) -.009(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
Co1 N4 . 1.927(3) no
Co1 O1 . 1.952(2) no
Co1 N3 . 1.952(3) no
Co1 N1 . 1.956(3) no
Co1 N2 . 1.963(3) no
Co1 Cl1 . 2.2500(9) no
C1 C2 . 1.505(5) no
C1 N2 . 1.506(4) no
C2 N1 . 1.497(4) no
C3 N1 . 1.494(4) no
C3 C4 . 1.510(5) no
C4 N3 . 1.493(4) no
C5 C6 . 1.505(5) no
C5 N1 . 1.513(4) no
C6 N4 . 1.484(4) no
C7 S1 . 1.770(4) no
C8 S1 . 1.768(5) no
O1 S1 . 1.536(2) no
Co2 N8 . 1.931(3) no
Co2 N6 . 1.943(3) no
Co2 N5 . 1.947(3) no
Co2 O2 . 1.949(2) no
Co2 N7 . 1.962(3) no
Co2 Cl2 . 2.2422(9) no
C9 N5 . 1.489(5) no
C9 C10 . 1.514(5) no
C10 N6 . 1.489(4) no
C11 N5 . 1.490(5) no
C11 C12 . 1.508(6) no
C12 N7 . 1.506(4) no
C13 C14 . 1.504(6) no
C13 N5 . 1.515(5) no
C14 N8 . 1.482(5) no
C15 S2 . 1.786(4) no
C16 S2 . 1.777(4) no
O2 S2 . 1.549(3) no
Cl3 O6 . 1.400(4) no
Cl3 O3 . 1.410(3) no
Cl3 O4 . 1.416(4) no
Cl3 O5 . 1.421(3) no
Cl4 O10 . 1.386(4) no
Cl4 O8 . 1.406(4) no
Cl4 O7 . 1.427(3) no
Cl4 O9 . 1.455(4) no
Cl5 O14B . 1.299(10) no
Cl5 O12 . 1.386(5) no
Cl5 O13 . 1.393(6) no
Cl5 O11 . 1.407(4) no
Cl5 O14A . 1.523(11) no
Cl6 O16 . 1.341(4) no
Cl6 O17B . 1.370(6) no
Cl6 O18A . 1.370(10) no
Cl6 O15 . 1.411(4) no
Cl6 O17A . 1.637(8) no
Cl6 O18B . 1.644(12) no