#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012242.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_2012242
loop_
_publ_author_name
'Gibson, Dorothy H.'
'Mashuta, Mark S.'
'He, Haiyang'
_publ_section_title
;
Tricarbonyl[1,1',1''-ethylidynetris(pyrazole-\kN^2^)]rhenium(I) bromide and
tricarbonyl[methylidynetris(pyrazole-\kN^2^)]rhenium(I) iodide ethanol
hemisolvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1135
_journal_page_last               1137
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re (C11 H12 N6 )(C O)3] I, 0.5C2 H6 O'
_chemical_formula_moiety         'C14 H12 N6 O3 Re 1+, I 1-, 0.5C2 H6 O'
_chemical_formula_sum            'C15 H15 I N6 O3.5 Re'
_chemical_formula_weight         648.44
_chemical_name_common
;
tricarbonyl-methyltris(pyrazol-1-yl)methane rhenium(I)
  iodide ethanol hemisolvate
;
_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                 108.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.361(3)
_cell_length_b                   11.803(2)
_cell_length_c                   15.543(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2146.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.022
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C15 H15 I N6 O3.50 Re'
_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               2012242
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
Re .26460(2) .99066(2) .120017(16) .04659(13) Uani d . 1 . . Re
I .32805(5) .93586(4) -.33990(4) .07274(19) Uani d . 1 . . I
N1 .1725(4) .8358(4) .0678(3) .0474(11) Uani d . 1 . . N
O1 .3584(6) .9032(7) .3157(4) .102(2) Uani d . 1 . . O
C1 .3234(7) .9381(7) .2419(5) .0660(18) Uani d . 1 . . C
N2 .1740(4) .7893(4) -.0111(3) .0461(10) Uani d . 1 . . N
C2 .1396(6) 1.0643(6) .1452(5) .0595(16) Uani d . 1 . . C
O2 .0643(5) 1.1101(5) .1566(5) .0850(17) Uani d . 1 . . O
C3 .3506(6) 1.1280(6) .1567(5) .0612(16) Uani d . 1 . . C
N3 .3912(4) .9044(5) .0744(4) .0504(11) Uani d . 1 . . N
O3 .4005(6) 1.2099(5) .1777(5) .0906(18) Uani d . 1 . . O
C4 .2417(5) .8414(5) -.0634(4) .0463(12) Uani d . 1 . . C
N4 .3612(4) .8459(4) -.0059(4) .0499(11) Uani d . 1 . . N
N5 .2010(4) 1.0334(4) -.0221(4) .0473(11) Uani d . 1 . . N
C5 .1075(6) .7677(6) .0984(5) .0593(16) Uani d . 1 . . C
H5 .0915 .7791 .1523 .071 Uiso calc R 1 . . H
N6 .2013(5) .9564(4) -.0880(4) .0489(11) Uani d . 1 . . N
C6 .0674(6) .6790(6) .0408(6) .0678(19) Uani d . 1 . . C
H6 .0203 .6204 .0472 .081 Uiso calc R 1 . . H
C7 .1109(5) .6950(5) -.0281(5) .0557(15) Uani d . 1 . . C
H7 .0989 .6483 -.0785 .067 Uiso calc R 1 . . H
C8 .5045(6) .8925(7) .1097(6) .0649(18) Uani d . 1 . . C
H8 .5492 .9250 .1641 .078 Uiso calc R 1 . . H
C9 .5454(7) .8271(8) .0558(7) .085(3) Uani d . 1 . . C
H9 .6211 .8059 .0668 .102 Uiso calc R 1 . . H
C10 .4538(7) .7982(7) -.0181(6) .070(2) Uani d . 1 . . C
H10 .4555 .7540 -.0672 .084 Uiso calc R 1 . . H
C11 .1638(7) 1.0057(6) -.1708(5) .0572(16) Uani d . 1 . . C
H11 .1576 .9711 -.2260 .069 Uiso calc R 1 . . H
C12 .1370(6) 1.1148(6) -.1592(5) .0595(16) Uani d . 1 . . C
H12 .1079 1.1690 -.2042 .071 Uiso calc R 1 . . H
C13 .1621(5) 1.1284(6) -.0667(5) .0537(14) Uani d . 1 . . C
H13 .1528 1.1959 -.0391 .064 Uiso calc R 1 . . H
C14 .2297(7) .7714(6) -.1479(5) .0644(18) Uani d . 1 . . C
H14A .2742 .8051 -.1816 .097 Uiso calc R 1 . . H
H14B .1508 .7690 -.1851 .097 Uiso calc R 1 . . H
H14C .2564 .6957 -.1305 .097 Uiso calc R 1 . . H
O20 .112(2) 1.065(3) .3861(15) .188(12) Uani d P .50 . . O
C20 .099(3) .968(2) .3882(19) .140(14) Uani d P .50 . . C
C21 -.0366(14) .9400(13) .3796(9) .066(4) Uani d P .50 . . C
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
Re .04932(18) .04296(17) .04910(18) .00482(9) .01813(12) -.00250(9)
I .1069(4) .0458(3) .0779(4) -.0022(2) .0470(3) .0021(2)
N1 .049(3) .045(3) .054(3) .002(2) .024(2) .005(2)
O1 .105(5) .129(6) .063(4) .015(4) .012(3) .021(4)
C1 .079(5) .062(4) .054(4) .008(4) .017(4) -.002(3)
N2 .048(2) .037(2) .056(3) -.0013(19) .020(2) .004(2)
C2 .065(4) .056(4) .064(4) .006(3) .031(3) .005(3)
O2 .080(4) .079(4) .113(5) .023(3) .054(4) .010(3)
C3 .070(4) .055(4) .063(4) .005(3) .027(3) -.006(3)
N3 .048(3) .048(3) .054(3) .000(2) .014(2) -.008(2)
O3 .107(5) .057(3) .104(5) -.020(3) .030(4) -.023(3)
C4 .053(3) .038(3) .053(3) -.003(2) .023(3) -.001(2)
N4 .046(3) .044(3) .065(3) .000(2) .026(2) -.002(2)
N5 .053(3) .032(2) .060(3) .001(2) .022(2) -.002(2)
C5 .061(4) .052(4) .076(4) .008(3) .038(3) .015(3)
N6 .059(3) .033(2) .057(3) -.003(2) .022(2) -.001(2)
C6 .066(4) .045(4) .102(6) -.008(3) .041(4) .007(4)
C7 .052(3) .039(3) .077(4) -.006(2) .021(3) -.001(3)
C8 .042(3) .066(4) .085(5) .001(3) .018(3) -.008(4)
C9 .055(4) .079(6) .132(8) .007(4) .044(5) -.016(5)
C10 .057(4) .061(4) .107(6) -.002(3) .046(4) -.019(4)
C11 .071(4) .052(4) .049(3) -.008(3) .019(3) .005(3)
C12 .061(4) .054(4) .061(4) .004(3) .017(3) .016(3)
C13 .050(3) .043(3) .066(4) .005(2) .016(3) .006(3)
C14 .093(5) .043(3) .067(4) -.003(3) .039(4) -.011(3)
O20 .18(2) .27(3) .108(15) -.08(2) .034(15) -.06(2)
C20 .19(3) .055(11) .12(2) -.015(15) -.03(2) -.025(13)
C21 .088(10) .056(8) .046(7) -.006(7) .011(7) .016(6)
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
Re C1 . 1.901(8) yes
Re C2 . 1.920(7) yes
Re C3 . 1.922(8) yes
Re N5 . 2.152(6) yes
Re N1 . 2.168(5) yes
Re N3 . 2.169(5) yes
Re N5 . 2.152(6) yes
N1 C5 . 1.328(8) no
N1 N2 . 1.349(7) no
O1 C1 . 1.163(9) no
N2 C7 . 1.336(8) no
N2 C4 . 1.474(7) no
C2 O2 . 1.139(8) no
C3 O3 . 1.135(9) no
N3 C8 . 1.336(8) no
N3 N4 . 1.369(7) no
C4 N6 . 1.455(8) no
C4 N4 . 1.460(8) no
C4 C14 . 1.518(9) no
N4 C10 . 1.344(8) no
N5 C13 . 1.324(8) no
N5 N6 . 1.371(7) no
C5 C6 . 1.363(11) no
C5 H5 . .9300 no
N6 C11 . 1.351(9) no
C6 C7 . 1.358(10) no
C6 H6 . .9300 no
C7 H7 . .9300 no
C8 C9 . 1.351(11) no
C8 H8 . .9300 no
C9 C10 . 1.371(13) no
C9 H9 . .9300 no
C10 H10 . .9300 no
C11 C12 . 1.356(10) no
C11 H11 . .9300 no
C12 C13 . 1.379(9) no
C12 H12 . .9300 no
C13 H13 . .9300 no
C14 H14A . .9600 no
C14 H14B . .9600 no
C14 H14C . .9600 no
O20 C20 . 1.16(4) no
C20 C21 . 1.67(4) no