#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011500.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_2011500
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(C7 H19 N3 )(N3 )3 ]'
_chemical_formula_moiety         'C7 H19 Co N12'
_chemical_formula_sum            'C7 H19 Co N12'
_chemical_formula_weight         330.27
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.98(2)
_cell_angle_beta                 90.51(4)
_cell_angle_gamma                106.99(3)
_cell_formula_units_Z            2
_cell_length_a                   8.848(5)
_cell_length_b                   8.931(2)
_cell_length_c                   9.606(3)
_cell_measurement_temperature    293
_cell_volume                     694.6(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.579
_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               2011500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .0237(2) .0282(2) .0274(2) .00577(11) .00526(10) .00834(11)
N1 .0311(10) .0321(10) .0366(11) .0054(8) .0064(9) .0138(9)
N2 .0278(9) .0306(9) .0325(9) .0061(7) .0073(7) .0095(7)
N3 .0343(11) .0330(10) .0496(12) .0099(8) .0053(10) .0078(9)
N4 .0396(10) .0421(11) .0365(10) .0166(9) -.0025(8) .0092(8)
N5 .0290(10) .0457(12) .0495(12) .0007(9) .0144(9) -.0004(9)
N6 .0379(10) .0479(11) .0303(9) -.0002(9) .0027(8) .0168(9)
N7 .0398(11) .0388(11) .0483(12) .0112(9) -.0074(9) .0085(9)
N8 .071(2) .062(2) .102(2) .0338(14) -.026(2) .0139(15)
N9 .0303(11) .0465(12) .0527(12) .0134(10) .0127(9) .0061(10)
N10 .0323(12) .0555(15) .115(2) .0014(11) .0108(13) -.0038(15)
N11 .0477(12) .0449(11) .0388(11) .0042(9) .0030(9) .0174(9)
N12 .086(2) .114(2) .069(2) .010(2) .022(2) .064(2)
C1 .0492(14) .0310(12) .056(2) .0122(11) -.0051(12) .0156(11)
C2 .0364(13) .0372(13) .077(2) .0139(11) .0059(13) .0087(13)
C3 .0293(12) .0433(14) .067(2) .0145(10) .0073(12) .0124(13)
C4 .0295(12) .0404(13) .0455(14) .0018(10) .0082(10) .0140(11)
C5 .0431(14) .0345(12) .0508(15) .0003(11) .0091(11) .0166(11)
C6 .0441(13) .0265(11) .0377(12) .0049(10) .0005(10) .0077(9)
C7 .0461(15) .063(2) .0345(13) .0098(14) .0152(11) .0119(12)
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 .12819(3) .78911(3) .77457(3) .02682(10) Uani d . 1 . Co
N1 .0821(2) .5501(2) .7337(2) .0334(4) Uani d . 1 . N
H1N .040(3) .506(3) .647(3) .042(7) Uiso d . 1 . H
H2N .012(3) .518(3) .780(3) .043(7) Uiso d . 1 . H
N2 .3454(2) .8195(2) .6862(2) .0308(4) Uani d . 1 . N
N3 .1456(2) 1.0239(2) .8168(3) .0399(5) Uani d . 1 . N
H3N .105(4) 1.033(4) .740(4) .062(9) Uiso d . 1 . H
H4N .081(4) 1.037(4) .875(3) .062(10) Uiso d . 1 . H
N4 .0064(2) .7357(2) .5848(2) .0390(4) Uani d . 1 . N
N5 -.0682(2) .7774(3) .8695(2) .0467(5) Uani d . 1 . N
N6 .2447(2) .8307(2) .9617(2) .0406(4) Uani d . 1 . N
N7 -.0803(2) .8105(2) .5679(2) .0435(5) Uani d . 1 . N
N8 -.1668(3) .8777(3) .5455(3) .0777(8) Uani d . 1 . N
N9 -.1833(2) .6598(3) .8233(2) .0445(5) Uani d . 1 . N
N10 -.2956(3) .5510(3) .7840(3) .0764(8) Uani d . 1 . N
N11 .1756(2) .7791(2) 1.0532(2) .0450(5) Uani d . 1 . N
N12 .1162(4) .7329(4) 1.1452(3) .0864(9) Uani d . 1 . N
C1 .2066(3) .4746(3) .7466(3) .0449(6) Uani d . 1 . C
H1C .250(3) .516(3) .848(3) .043(7) Uiso d . 1 . H
H2C .162(3) .361(3) .718(3) .040(6) Uiso d . 1 . H
C2 .3351(3) .5220(3) .6520(4) .0513(7) Uani d . 1 . C
H3C .406(4) .461(4) .659(4) .079(10) Uiso d . 1 . H
H4C .293(3) .496(3) .560(3) .046(8) Uiso d . 1 . H
C3 .4277(3) .7008(3) .7063(3) .0466(6) Uani d . 1 . C
H5C .461(3) .732(3) .808(3) .049(7) Uiso d . 1 . H
H6C .527(4) .729(4) .662(3) .067(9) Uiso d . 1 . H
C4 .4653(3) .9821(3) .7588(3) .0401(5) Uani d . 1 . C
H7C .493(3) .979(3) .853(2) .028(5) Uiso d . 1 . H
H8C .558(3) .987(3) .708(3) .048(7) Uiso d . 1 . H
C5 .4170(3) 1.1327(3) .7672(3) .0445(6) Uani d . 1 . C
H9C .508(3) 1.223(4) .797(3) .056(8) Uiso d . 1 . H
H10C .380(3) 1.131(3) .678(3) .046(7) Uiso d . 1 . H
C6 .2968(3) 1.1528(3) .8735(3) .0378(5) Uani d . 1 . C
H11C .332(3) 1.143(3) .960(3) .036(6) Uiso d . 1 . H
H12C .276(3) 1.259(3) .893(3) .041(6) Uiso d . 1 . H
C7 .3270(3) .8014(4) .5274(3) .0499(6) Uani d . 1 . C
H13C .255(3) .683(4) .476(3) .054(8) Uiso d . 1 . H
H14C .284(3) .887(4) .514(3) .057(8) Uiso d . 1 . H
H15C .429(4) .808(4) .494(3) .069(9) 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 . 1.951(2) yes
Co N5 . 1.958(2) yes
Co N4 . 1.974(2) yes
Co N1 . 1.976(2) yes
Co N3 . 1.982(2) yes
Co N2 . 2.083(2) yes
N1 C1 . 1.470(3) no
N1 H1N . .84(3) no
N1 H2N . .80(3) no
N2 C7 . 1.492(3) no
N2 C4 . 1.500(3) no
N2 C3 . 1.501(3) no
N3 C6 . 1.467(3) no
N3 H3N . .85(3) no
N3 H4N . .81(3) no
N4 N7 . 1.192(3) yes
N5 N9 . 1.203(3) yes
N6 N11 . 1.195(3) yes
N7 N8 . 1.152(3) yes
N9 N10 . 1.140(3) yes
N11 N12 . 1.144(3) yes
C1 C2 . 1.499(4) no
C1 H1C . .97(3) no
C1 H2C . .93(3) no
C2 C3 . 1.504(4) no
C2 H3C . .96(3) no
C2 H4C . .90(3) no
C3 H5C . .95(3) no
C3 H6C . .98(3) no
C4 C5 . 1.509(4) no
C4 H7C . .94(2) no
C4 H8C . .95(3) no
C5 C6 . 1.495(3) no
C5 H9C . .93(3) no
C5 H10C . .91(3) no
C6 H11C . .92(2) no
C6 H12C . .99(3) no
C7 H13C . 1.04(3) no
C7 H14C . .98(3) no
C7 H15C . .95(3) no