#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012492.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_2012492
loop_
_publ_author_name
'Bakir, Mohammed'
_publ_section_title
;
fac-Tricarbonyl[hydroxybis(2-pyridyl)methanolato-\k^3^N,O,N')rhenium(I)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m74
_journal_page_last               m76
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Re (C O)3 (C11 H9 N2 O2)]'
_chemical_formula_moiety         'C14 H9 N2 O5 Re'
_chemical_formula_sum            'C14 H9 N2 O5 Re'
_chemical_formula_weight         471.43
_chemical_name_common            fac-Re(CO)~3~(dpkO,OH)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.679(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.742(2)
_cell_length_b                   7.8344(16)
_cell_length_c                   16.2658(18)
_cell_measurement_temperature    298(2)
_cell_volume                     2871.7(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.181
_[local]_cod_cif_authors_sg_H-M  'C 2/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               2012492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Re1 .108968(8) .85564(3) .019674(13) .02688(15) Uani d . 1 . . Re
C1 .1236(3) 1.0687(8) .0919(4) .0396(13) Uani d . 1 . . C
C2 .0436(3) .7983(10) .0267(4) .0422(14) Uani d . 1 . . C
C3 .1605(3) .7392(9) .1448(4) .0446(15) Uani d . 1 . . C
O1 .1331(3) 1.1947(7) .1313(4) .0607(13) Uani d . 1 . . O
O2 .0055(2) .7633(9) .0307(4) .0684(15) Uani d . 1 . . O
O3 .1926(3) .6640(8) .2191(4) .084(2) Uani d . 1 . . O
N1 .0918(2) .6455(5) -.0814(4) .0286(10) Uani d . 1 . . N
C11 .0896(2) .4770(7) -.0681(4) .0341(12) Uani d . 1 . . C
H11 .0960 .4391 -.0083 .041 Uiso calc R 1 . . H
C12 .0783(3) .3589(7) -.1400(6) .0442(17) Uani d . 1 . . C
H12 .0770 .2431 -.1289 .053 Uiso calc R 1 . . H
C13 .0688(2) .4145(8) -.2289(5) .0403(14) Uani d . 1 . . C
H13 .0614 .3359 -.2779 .048 Uiso calc R 1 . . H
C14 .0704(2) .5869(7) -.2451(4) .0315(11) Uani d . 1 . . C
H14 .0645 .6260 -.3043 .038 Uiso calc R 1 . . H
C15 .0809(2) .7004(7) -.1706(4) .0275(10) Uani d . 1 . . C
C4 .0845(2) .8944(7) -.1741(4) .0240(10) Uani d . 1 . . C
N2 .17479(18) .9199(6) -.0092(3) .0286(9) Uani d . 1 . . N
C21 .2329(2) .9539(8) .0594(4) .0399(13) Uani d . 1 . . C
H21 .2498 .9402 .1279 .048 Uiso calc R 1 . . H
C22 .2676(2) 1.0084(9) .0297(5) .0483(15) Uani d . 1 . . C
H22 .3077 1.0304 .0777 .058 Uiso calc R 1 . . H
C23 .2427(3) 1.0302(10) -.0711(5) .0522(16) Uani d . 1 . . C
H23 .2657 1.0694 -.0918 .063 Uiso calc R 1 . . H
C24 .1830(2) .9935(9) -.1422(4) .0396(13) Uani d . 1 . . C
H24 .1656 1.0040 -.2111 .048 Uiso calc R 1 . . H
C25 .15068(19) .9413(6) -.1078(3) .0260(10) Uani d . 1 . . C
O4 .05917(14) .9619(4) -.1269(2) .0251(7) Uani d . 1 . . O
O5 .05923(15) .9579(5) -.2702(2) .0314(8) Uani d . 1 . . O
H5 .0230 .9587 -.3013 .047 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 .0321(2) .0250(2) .0235(2) .00341(7) .01616(14) .00235(6)
C1 .046(3) .041(4) .026(2) .003(3) .018(2) .005(2)
C2 .048(3) .045(4) .035(3) -.002(3) .025(3) .006(3)
C3 .047(3) .047(4) .036(3) .009(3) .021(3) .004(3)
O1 .090(4) .039(3) .051(3) -.001(3) .040(3) -.014(2)
O2 .059(3) .100(5) .066(3) -.004(3) .048(3) .015(3)
O3 .104(5) .080(4) .042(3) .036(3) .028(3) .035(3)
N1 .032(2) .027(3) .030(2) -.0021(16) .019(2) .0004(16)
C11 .037(3) .018(3) .047(3) -.002(2) .024(2) .006(2)
C12 .037(3) .019(3) .072(5) .003(2) .029(3) .004(2)
C13 .035(3) .028(3) .051(3) -.004(2) .022(3) -.017(3)
C14 .032(2) .031(3) .034(3) -.002(2) .020(2) -.007(2)
C15 .028(2) .023(2) .032(2) .002(2) .019(2) -.001(2)
C4 .023(2) .022(2) .026(2) -.0002(19) .0141(19) -.001(2)
N2 .0260(19) .026(2) .029(2) -.0015(18) .0136(17) -.0030(18)
C21 .028(2) .039(3) .036(3) -.006(2) .009(2) -.009(2)
C22 .030(3) .052(4) .056(3) -.010(3) .021(3) -.009(3)
C23 .037(3) .057(4) .067(4) -.007(3) .033(3) -.002(3)
C24 .042(3) .041(3) .038(3) -.007(3) .024(2) -.002(3)
C25 .024(2) .020(2) .031(2) -.0007(19) .0149(19) -.0007(19)
O4 .0269(15) .0207(18) .0276(16) .0027(13) .0158(14) .0018(13)
O5 .0277(16) .041(2) .0233(16) -.0032(16) .0139(14) .0060(15)
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 . 1.904(6) yes
Re1 C2 . 1.936(6) yes
Re1 C1 . 1.942(6) yes
Re1 O4 . 2.108(3) yes
Re1 N1 . 2.175(4) yes
Re1 N2 . 2.192(5) yes
C1 O1 . 1.122(8) yes
C2 O2 . 1.129(8) yes
C3 O3 . 1.159(7) yes
N1 C11 . 1.344(7) no
N1 C15 . 1.367(7) no
C11 C12 . 1.376(9) no
C11 H11 . .9300 no
C12 C13 . 1.381(10) no
C12 H12 . .9300 no
C13 C14 . 1.381(8) no
C13 H13 . .9300 no
C14 C15 . 1.390(8) no
C14 H14 . .9300 no
C15 C4 . 1.526(7) no
C4 O5 . 1.379(6) yes
C4 O4 . 1.413(6) yes
C4 C25 . 1.535(6) no
N2 C25 . 1.341(7) no
N2 C21 . 1.348(7) no
C21 C22 . 1.372(9) no
C21 H21 . .9300 no
C22 C23 . 1.369(9) no
C22 H22 . .9300 no
C23 C24 . 1.389(8) no
C23 H23 . .9300 no
C24 C25 . 1.368(8) no
C24 H24 . .9300 no
O5 H5 . .8200 no