#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011497.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_2011497
loop_
_publ_author_name
'Chun, Hyungphil'
'Bernal, Ivan'
_publ_section_title
;
Triazidocobalt(III) complexes with tridentate amine ligand
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1326
_journal_page_last               1329
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co(C5 H15 N3 )(N3 )3 ]'
_chemical_formula_moiety         'C5 H15 Co N12'
_chemical_formula_sum            'C5 H15 Co N12'
_chemical_formula_weight         302.22
_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                 106.78(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.795(4)
_cell_length_b                   15.958(5)
_cell_length_c                   8.903(4)
_cell_measurement_temperature    293
_cell_volume                     1196.4(9)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.678
_[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               2011497
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_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
Co .0204(3) .0128(3) .0274(4) .0010(3) .0051(2) -.0006(3)
N1 .031(2) .019(2) .033(2) -.001(2) .013(2) -.002(2)
N2 .023(2) .016(2) .029(2) -.002(2) .005(2) .000(2)
N3 .041(3) .022(3) .027(2) .008(2) .004(2) .005(2)
N4 .023(2) .017(2) .048(3) -.002(2) .006(2) -.004(2)
N5 .033(3) .016(2) .051(3) .003(2) .006(2) -.004(2)
N6 .024(2) .029(3) .036(2) -.005(2) .006(2) .005(2)
N7 .025(2) .022(2) .042(3) -.002(2) .005(2) .005(2)
N8 .029(3) .044(3) .081(4) .012(2) .018(3) .018(3)
N9 .047(3) .021(3) .042(3) .005(2) .012(2) .004(2)
N10 .093(5) .027(3) .078(5) -.008(3) .008(4) -.017(3)
N11 .025(2) .031(3) .034(2) -.006(2) .005(2) -.002(2)
N12 .052(3) .051(4) .050(3) -.008(3) .019(3) .016(3)
C1 .029(3) .030(3) .028(3) -.004(2) .007(2) .004(2)
C2 .031(3) .017(3) .032(3) .001(2) .002(2) .003(2)
C3 .033(3) .028(3) .038(3) .004(3) .013(3) -.002(3)
C4 .045(4) .032(3) .037(3) .009(3) .015(3) -.005(3)
C5 .045(4) .038(4) .029(3) .010(3) .009(3) -.002(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Co .11705(8) .16988(4) .95819(8) .0206(2) Uani d . 1 . Co
N1 .1679(6) .1724(3) 1.1869(5) .0269(10) Uani d . 1 . N
H1N .094(7) .187(3) 1.224(6) .020(14) Uiso d . 1 . H
H2N .247(8) .210(4) 1.215(7) .05(2) Uiso d . 1 . H
N2 .2206(5) .0591(3) .9848(5) .0235(10) Uani d . 1 . N
H3N .150(7) .031(4) .973(6) .023(16) Uiso d . 1 . H
N3 .0611(6) .1652(3) .7276(5) .0309(11) Uani d . 1 . N
H4N -.037(7) .142(4) .708(7) .032(17) Uiso d . 1 . H
H5N .031(6) .216(3) .696(6) .017(13) Uiso d . 1 . H
N4 -.0806(5) .1108(3) .9514(6) .0301(10) Uani d . 1 . N
N5 .0111(5) .2787(3) .9365(6) .0348(12) Uani d . 1 . N
N6 .3234(5) .2202(3) .9791(5) .0300(10) Uani d . 1 . N
N7 -.2004(5) .1494(3) .9416(5) .0303(11) Uani d . 1 . N
N8 -.3188(6) .1831(3) .9322(7) .0510(15) Uani d . 1 . N
N9 .0815(6) .3378(3) 1.0047(6) .0368(11) Uani d . 1 . N
N10 .1466(8) .3979(4) 1.0646(8) .069(2) Uani d . 1 . N
N11 .3414(5) .2718(3) .8867(5) .0306(11) Uani d . 1 . N
N12 .3667(7) .3216(4) .8051(7) .0500(14) Uani d . 1 . N
C1 .2242(6) .0875(4) 1.2498(7) .0291(13) Uani d . 1 . C
H1C .284(7) .088(4) 1.360(7) .038(16) Uiso d . 1 . H
H2C .136(7) .049(4) 1.247(6) .032(15) Uiso d . 1 . H
C2 .3197(6) .0532(3) 1.1517(6) .0285(12) Uani d . 1 . C
H3C .412(6) .094(3) 1.167(5) .020(13) Uiso d . 1 . H
H4C .3467(6) -.006(4) 1.179(6) .029(14) Uiso d . 1 . H
C3 .3061(7) .0322(4) .8742(7) .0326(13) Uani d . 1 . C
H5C .385(7) .068(4) .888(7) .037(17) Uiso d . 1 . H
H6C .343(6) -.027(4) .9023(6) .032(15) Uiso d . 1 . H
C4 .2061(8) .0371(4) .7051(7) .0373(15) Uani d . 1 . C
H7C .265(7) .024(4) .640(8) .046(19) Uiso d . 1 . H
H8C .121(9) .004(5) .692(8) .06(2) Uiso d . 1 . H
C5 .1650(8) .1248(4) .6468(7) .0378(15) Uani d . 1 . C
H9C .246(7) .156(4) .664(7) .027(17) Uiso d . 1 . H
H10C .114(5) .122(3) .540(6) .017(13) Uiso d . 1 . H
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
Co N6 . 1.943(4) yes
Co N5 . 1.954(4) yes
Co N1 . 1.955(5) yes
Co N4 . 1.963(4) yes
Co N3 . 1.970(5) yes
Co N2 . 1.971(4) yes
N1 C1 . 1.495(7) no
N1 H1N . .85(6) no
N1 H2N . .90(7) no
N2 C3 . 1.466(7) no
N2 C2 . 1.493(7) no
N2 H3N . .74(6) no
N3 C5 . 1.466(8) no
N3 H4N . .91(6) no
N3 H5N . .88(5) no
N4 N7 . 1.202(6) yes
N5 N9 . 1.193(6) yes
N6 N11 . 1.207(6) yes
N7 N8 . 1.153(7) yes
N9 N10 . 1.165(7) yes
N11 N12 . 1.141(7) yes
C1 C2 . 1.480(8) no
C1 H1C . .97(6) no
C1 H2C . .99(6) no
C2 H3C . 1.01(5) no
C2 H4C . .99(6) no
C3 C4 . 1.510(8) no
C3 H5C . .88(6) no
C3 H6C . 1.01(6) no
C4 C5 . 1.501(9) no
C4 H7C . .91(7) no
C4 H8C . .90(7) no
C5 H9C . .84(6) no
C5 H10C . .93(5) no