#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011498.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_2011498
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(C6 H17 N3 )(N3 )3 ]'
_chemical_formula_moiety         'C6 H17 Co N12'
_chemical_formula_sum            'C6 H17 Co N12'
_chemical_formula_weight         316.25
_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                 91.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.560(3)
_cell_length_b                   9.404(2)
_cell_length_c                   16.149(4)
_cell_measurement_temperature    293
_cell_volume                     1299.5(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.616
_[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               2011498
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 .02504(14) .02436(14) .02689(14) -.00089(10) .00001(9) -.00342(10)
N1 .0338(10) .0421(11) .0343(9) .0041(8) -.0069(7) -.0096(8)
N2 .0327(8) .0248(8) .0294(8) -.0012(6) .0032(6) -.0019(6)
N3 .0347(9) .0322(9) .0298(8) .0014(8) .0008(7) .0004(8)
N4 .0326(9) .0377(9) .0398(9) .0072(7) -.0064(7) -.0110(7)
N5 .0408(10) .0514(11) .0492(11) -.0148(9) .0145(8) -.0162(9)
N6 .0357(9) .0255(9) .0443(10) -.0027(7) .0060(7) -.0057(7)
N7 .0350(9) .0293(8) .0312(8) -.0012(7) .0031(7) -.0039(7)
N8 .0413(10) .0504(12) .0546(12) .0118(9) -.0110(9) .0011(9)
N9 .0295(8) .0369(10) .0515(12) -.0027(7) .0027(8) .0025(8)
N10 .073(2) .094(2) .0488(13) -.0159(14) .0152(12) .0076(12)
N11 .0346(8) .0304(10) .0315(8) .0036(7) -.0007(7) -.0005(7)
N12 .0548(12) .0282(10) .0680(13) -.0064(8) .0031(10) .0067(9)
C1 .0572(14) .0503(14) .0294(11) .0084(11) -.0047(10) .0048(10)
C2 .0505(12) .0415(12) .0298(10) -.0007(10) .0058(9) .0022(9)
C3 .0277(10) .0456(12) .0450(12) -.0029(9) .0056(9) -.0022(10)
C4 .0304(11) .064(2) .0483(13) .0036(11) -.0063(9) -.0027(11)
C5 .0434(12) .0474(14) .0388(12) .0116(10) -.0084(9) .0036(10)
C6 .0558(15) .0285(11) .0484(13) -.0102(10) .0112(11) -.0049(10)
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 .03654(3) .21659(3) .129815(14) .02545(9) Uani d . 1 . Co
N1 .1369(2) .1907(2) .23898(11) .0369(4) Uani d . 1 . N
H1N .228(3) .171(3) .2373(15) .047(7) Uiso d . 1 . H
H2N .125(3) .270(3) .2643(16) .054(7) Uiso d . 1 . H
N2 -.1460(2) .1064(2) .17558(9) .0289(3) Uani d . 1 . N
N3 -.0723(2) .2358(2) .02167(10) .0322(4) Uani d . 1 . N
H3N -.022(3) .290(3) -.0076(15) .049(7) Uiso d . 1 . H
H4N -.066(3) .157(3) .0010(14) .045(7) Uiso d . 1 . H
N4 .1332(2) .0445(2) .08478(10) .0368(4) Uani d . 1 . N
N5 .2200(2) .3255(2) .09835(12) .0469(5) Uani d . 1 . N
N6 -.0586(2) .3906(2) .17103(10) .0351(4) Uani d . 1 . N
N7 .2525(2) .0014(2) .11699(10) .0318(4) Uani d . 1 . N
N8 .3665(2) -.0440(2) .14558(12) .0490(5) Uani d . 1 . N
N9 .2622(2) .3255(2) .02904(12) .0393(4) Uani d . 1 . N
N10 .3094(3) .3287(3) -.03648(14) .0718(7) Uani d . 1 . N
N11 .0008(2) .5048(2) .16284(10) .0322(4) Uani d . 1 . N
N12 .0501(2) .6180(2) .15798(13) .0503(5) Uani d . 1 . N
C1 .0519(3) .0842(3) .28720(14) .0457(5) Uani d . 1 . C
H1C .087(3) -.011(3) .2670(15) .052(7) Uiso d . 1 . H
H2C .067(3) .095(3) .3452(16) .065(8) Uiso d . 1 . H
C2 -.1194(3) .1086(3) .26746(12) .0405(5) Uani d . 1 . C
H3C -.151(2) .207(2) .2868(12) .034(5) Uiso d . 1 . H
H4C -.183(3) .037(3) .2936(14) .045(6) Uiso d . 1 . H
C3 -.3013(2) .1745(3) .15721(14) .0393(5) Uani d . 1 . C
H5C -.301(2) .271(2) .1814(13) .035(5) Uiso d . 1 . H
H6C -.379(3) .122(3) .1851(14) .049(6) Uiso d . 1 . H
C4 -.3417(3) .1866(3) .06548(15) .0479(6) Uani d . 1 . C
H7C -.339(2) .091(3) .0421(13) .037(6) Uiso d . 1 . H
H8C -.443(4) .225(3) .0593(17) .068(8) Uiso d . 1 . H
C5 -.2376(3) .2839(3) .01880(14) .0433(5) Uani d . 1 . C
H9C -.236(3) .378(3) .0381(15) .051(7) Uiso d . 1 . H
H10C -.270(3) .290(3) -.0402(16) .053(7) Uiso d . 1 . H
C6 -.1569(3) -.0446(2) .1478(2) .0440(5) Uani d . 1 . C
H11C -.160(2) -.047(2) .0870(13) .037(6) Uiso d . 1 . H
H12C -.063(3) -.099(3) .1724(14) .053(7) Uiso d . 1 . H
H13C -.257(3) -.080(3) .1675(15) .061(7) 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 . 1.953(2) yes
Co N1 . 1.954(2) yes
Co N5 . 1.955(2) yes
Co N3 . 1.964(2) yes
Co N4 . 1.966(2) yes
Co N2 . 2.032(2) yes
N1 C1 . 1.474(3) no
N1 H1N . .81(3) no
N1 H2N . .86(3) no
N2 C6 . 1.492(3) no
N2 C2 . 1.495(2) no
N2 C3 . 1.497(3) no
N3 C5 . 1.485(3) no
N3 H3N . .83(3) no
N3 H4N . .82(3) no
N4 N7 . 1.203(2) yes
N5 N9 . 1.186(3) yes
N6 N11 . 1.196(2) yes
N7 N8 . 1.150(2) yes
N9 N10 . 1.144(3) yes
N11 N12 . 1.149(2) yes
C1 C2 . 1.509(3) no
C1 H1C . 1.00(3) no
C1 H2C . .95(3) no
C2 H3C . 1.01(2) no
C2 H4C . .97(2) no
C3 C4 . 1.516(3) no
C3 H5C . .99(2) no
C3 H6C . .96(2) no
C4 C5 . 1.496(3) no
C4 H7C . .98(2) no
C4 H8C . .94(3) no
C5 H9C . .94(3) no
C5 H10C . .99(3) no
C6 H11C . .98(2) no
C6 H12C . 1.02(2) no
C6 H13C . .98(3) no