#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012250.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_2012250
loop_
_publ_author_name
'Bakir, Mohammed'
_publ_section_title
;
The first pyridyl N,N-coordinated di-2-pyridyl ketone oxime,
fac-tricarbonylchloro(di-2-pyridyl ketone oxime)rhenium(I)
dimethyl sulfoxide solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1154
_journal_page_last               1156
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl (C11 H9 N2 O) (C O)3] , C2 H6 O S'
_chemical_formula_moiety         'C14 H9 Cl N3 O4 Re , C2 H6 O S'
_chemical_formula_sum            'C16 H15 Cl N3 O5 Re S'
_chemical_formula_weight         583.02
_chemical_name_common            fac-Re(CO)3~dpk.oxime)Cl.dmso
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.807(12)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                103.09(5)
_cell_formula_units_Z            2
_cell_length_a                   9.257(6)
_cell_length_b                   10.483(2)
_cell_length_c                   10.6838(17)
_cell_measurement_temperature    298(2)
_cell_volume                     974.7(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.986
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2012250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Re1 .63015(2) .742833(18) .738902(17) .03219(12) Uani d . 1 . . Re
Cl1 .6008(2) .97255(17) .83720(18) .0510(4) Uani d . 1 . . Cl
C1 .6381(8) .7808(7) .5712(7) .0496(16) Uani d . 1 . . C
C2 .4177(7) .6718(7) .7033(6) .0432(14) Uani d . 1 . . C
C3 .6479(7) .5668(6) .6589(6) .0410(13) Uani d . 1 . . C
N1 .6380(6) .7077(5) .9346(5) .0358(10) Uani d . 1 . . N
N2 .8713(5) .8274(5) .8031(5) .0355(10) Uani d . 1 . . N
O1 .6457(8) .8021(7) .4711(5) .0732(16) Uani d . 1 . . O
O2 .2899(5) .6249(6) .6846(6) .0686(15) Uani d . 1 . . O
O3 .6528(7) .4591(5) .6053(6) .0673(15) Uani d . 1 . . O
N3 .9199(9) .5250(6) .8431(7) .076(2) Uani d . 1 . . N
O4 .8419(7) .4130(7) .8718(6) .0758(16) Uani d . 1 . . O
H4 .8667 .3466 .8298 .098 Uiso calc R 1 . . H
C11 .5345(7) .7358(7) 1.0150(6) .0463(14) Uani d . 1 . . C
H11 .4662 .7808 .9912 .043 Uiso calc R 1 . . H
C12 .5268(9) .6997(8) 1.1318(7) .0565(17) Uani d . 1 . . C
H12 .4556 .7212 1.1861 .078 Uiso calc R 1 . . H
C13 .6268(9) .6318(8) 1.1652(7) .0610(19) Uani d . 1 . . C
H13 .6219 .6043 1.2418 .103 Uiso calc R 1 . . H
C14 .7361(8) .6038(6) 1.0844(6) .0495(15) Uani d . 1 . . C
H14 .8052 .5588 1.1066 .076 Uiso calc R 1 . . H
C15 .7388(6) .6446(5) .9712(6) .0372(12) Uani d . 1 . . C
C4 .8623(7) .6319(6) .8878(6) .0390(12) Uani d . 1 . . C
C21 .9462(7) .9455(6) .7831(7) .0459(14) Uani d . 1 . . C
H21 .8926 .9955 .7470 .065 Uiso calc R 1 . . H
C22 1.0989(8) .9966(7) .8137(7) .0543(17) Uani d . 1 . . C
H22 1.1466 1.0787 .7984 .064 Uiso calc R 1 . . H
C23 1.1788(7) .9222(8) .8676(7) .0559(17) Uani d . 1 . . C
H23 1.2817 .9523 .8880 .054 Uiso calc R 1 . . H
C24 1.1014(7) .8019(7) .8902(6) .0459(14) Uani d . 1 . . C
H24 1.1526 .7502 .9264 .059 Uiso calc R 1 . . H
C25 .9485(6) .7581(5) .8592(5) .0358(11) Uani d . 1 . . C
O5 .9578(7) .2301(6) .7159(6) .0716(15) Uani d . 1 . . O
S1 .9306(3) .1820(2) .5714(2) .0665(5) Uani d . 1 . . S
C5 .9896(11) .3308(11) .5133(11) .085(3) Uani d . 1 . . C
H5A 1.0965 .3601 .5256 .127 Uiso calc R 1 . . H
H5B .9482 .4015 .5605 .127 Uiso calc R 1 . . H
H5C .9556 .3101 .4227 .127 Uiso calc R 1 . . H
C6 .7327(11) .1536(10) .5350(12) .088(3) Uani d . 1 . . C
H6A .6827 .0729 .5579 .132 Uiso calc R 1 . . H
H6B .7094 .1431 .4440 .132 Uiso calc R 1 . . H
H6C .7001 .2295 .5837 .132 Uiso calc R 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
Re1 .03168(16) .03600(17) .02672(16) .00929(10) .00011(10) .00361(10)
Cl1 .0540(9) .0466(8) .0527(9) .0220(7) .0067(7) .0043(7)
C1 .053(4) .040(3) .052(4) .010(3) .001(3) .007(3)
C2 .033(3) .057(4) .038(3) .015(3) .000(2) .007(3)
C3 .040(3) .044(3) .034(3) .010(3) -.001(2) .001(3)
N1 .037(3) .037(2) .030(2) .005(2) .000(2) .0076(19)
N2 .030(2) .035(2) .040(3) .0075(19) .005(2) .007(2)
O1 .098(4) .089(4) .034(3) .016(3) .003(3) .025(3)
O2 .036(3) .090(4) .071(4) .003(3) -.003(2) .018(3)
O3 .082(4) .053(3) .060(3) .026(3) -.007(3) -.004(3)
N3 .106(5) .036(3) .072(4) .001(3) -.051(4) .018(3)
O4 .073(4) .079(4) .079(4) .023(3) .010(3) .024(3)
C11 .044(3) .050(3) .039(3) .008(3) .009(3) .001(3)
C12 .058(4) .061(4) .044(4) .004(3) .019(3) .008(3)
C13 .079(5) .057(4) .041(4) .001(4) .005(4) .018(3)
C14 .059(4) .045(3) .039(3) .000(3) -.003(3) .014(3)
C15 .034(3) .032(3) .039(3) .002(2) -.005(2) .003(2)
C4 .044(3) .038(3) .038(3) .018(2) .000(2) .007(2)
C21 .043(3) .035(3) .057(4) .006(3) .003(3) .010(3)
C22 .044(4) .045(3) .061(4) -.006(3) .001(3) .007(3)
C23 .033(3) .066(4) .058(4) .003(3) -.004(3) .007(3)
C24 .039(3) .055(4) .043(3) .018(3) -.005(3) .007(3)
C25 .036(3) .036(3) .035(3) .013(2) .001(2) .005(2)
O5 .098(4) .059(3) .066(3) .036(3) .004(3) .018(3)
S1 .0816(13) .0509(10) .0718(13) .0333(10) .0053(10) .0094(9)
C5 .076(6) .089(6) .103(8) .021(5) .025(5) .047(6)
C6 .085(7) .060(5) .112(9) .007(5) -.010(6) .023(5)
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
Re1 C3 . 1.888(6) yes
Re1 C2 . 1.922(6) yes
Re1 C1 . 1.927(8) yes
Re1 N1 . 2.208(5) yes
Re1 N2 . 2.214(5) yes
Re1 Cl1 . 2.4685(17) yes
C1 O1 . 1.145(9) no
C2 O2 . 1.161(8) no
C3 O3 . 1.149(8) no
N1 C15 . 1.352(8) no
N1 C11 . 1.354(8) no
N2 C25 . 1.340(7) no
N2 C21 . 1.346(8) no
N3 O4 . 1.343(9) yes
N3 C4 . 1.345(9) yes
O4 H4 . .8200 no
C11 C12 . 1.388(10) no
C11 H11 . .9300 no
C12 C13 . 1.370(12) no
C12 H12 . .9300 no
C13 C14 . 1.399(11) no
C13 H13 . .9300 no
C14 C15 . 1.375(8) no
C14 H14 . .9300 no
C15 C4 . 1.493(8) no
C4 C25 . 1.490(8) no
C21 C22 . 1.386(9) no
C21 H21 . .9300 no
C22 C23 . 1.385(11) no
C22 H22 . .9300 no
C23 C24 . 1.384(10) no
C23 H23 . .9300 no
C24 C25 . 1.383(8) no
C24 H24 . .9300 no
O5 S1 . 1.494(6) no
S1 C6 . 1.795(10) no
S1 C5 . 1.796(9) no
C6 H6A . .9600 no
C6 H6B . .9600 no
C6 H6C . .9600 no
C5 H5A . .9600 no
C5 H5B . .9600 no
C5 H5C . .9600 no