#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011701.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_2011701
loop_
_publ_author_name
'Chun, Hyungphil'
'Bernal, Ivan'
_publ_section_title
;
Conformational isomers of neutral trans-dinitrocobalt(III) complexes
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              33
_journal_page_last               35
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C~10~H~20~N3 O)(NO2 )2 ]'
_chemical_formula_moiety         'C10 H20 Co N5 O5'
_chemical_formula_sum            'C10 H20 Co N5 O5'
_chemical_formula_weight         349.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.717(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.375(2)
_cell_length_b                   20.065(3)
_cell_length_c                   9.8088(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1450.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.599
_[local]_cod_cif_authors_sg_H-M  'P 21/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               2011701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 .0228(2) .0321(2) .0254(2) -.00557(12) .00108(10) .00118(13)
N1 .0369(11) .0452(12) .0363(11) -.0184(9) -.0002(9) .0056(9)
N2 .0255(10) .0548(13) .0256(9) -.0051(9) .0011(8) -.0028(9)
N3 .0254(9) .0309(10) .0298(10) -.0011(8) .0019(9) .0006(8)
N4 .0319(10) .0418(11) .0340(10) -.0124(9) -.0050(8) .0069(9)
N5 .0300(10) .0390(10) .0281(9) -.0049(8) .0016(8) -.0029(9)
O1 .0300(8) .0292(8) .0432(9) .0000(6) .0038(7) -.0008(7)
O2 .0527(11) .0884(15) .0305(9) .0024(10) -.0054(8) -.0106(10)
O3 .0528(12) .0686(13) .0580(12) .0118(10) -.0202(9) .0068(10)
O4 .0343(9) .0734(13) .0364(9) -.0158(9) -.0049(7) -.0040(8)
O5 .0414(9) .0729(12) .0283(8) -.0129(9) .0072(7) .0037(8)
C1 .049(2) .047(2) .076(2) .0141(14) .001(2) -.016(2)
C2 .0398(13) .0320(13) .0436(13) .0030(10) -.0093(11) -.0011(10)
C3 .058(2) .0281(14) .068(2) -.0045(12) -.0094(14) -.0001(13)
C4 .051(2) .0421(15) .051(2) -.0210(12) -.0115(13) .0127(12)
C5 .084(3) .051(2) .123(4) -.031(2) .002(3) .023(2)
C6 .050(2) .072(2) .044(2) -.034(2) .0115(13) .0024(14)
C7 .0283(13) .078(2) .0392(14) -.0129(13) .0108(11) -.0075(14)
C8 .0311(13) .061(2) .0390(14) .0141(12) .0022(11) -.0023(12)
C9 .0438(14) .0425(15) .0479(15) .0142(13) .0019(12) -.0022(13)
C10 .0417(14) .0326(12) .0434(15) .0073(11) .0052(11) .0058(11)
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 .19333(4) .084501(14) .25009(3) .02674(11) Uani d . 1 . Co
N1 .3185(3) .16449(10) .2080(2) .0395(5) Uani d . 1 . N
N2 .4010(2) .03760(10) .1744(2) .0353(5) Uani d . 1 . N
H1N .357(3) .0277(12) .088(3) .044(7) Uiso d . 1 . H
N3 .0611(3) .00080(9) .2815(2) .0287(4) Uani d . 1 . N
H2N -.009(3) .0116(12) .343(3) .039(7) Uiso d . 1 . H
H3N -.004(3) -.0096(11) .209(2) .034(7) Uiso d . 1 . H
N4 .0831(3) .08965(10) .0641(2) .0360(4) Uani d . 1 . N
N5 .2978(2) .08213(9) .4336(2) .0323(4) Uani d . 1 . N
O1 -.0113(2) .12628(7) .32371(15) .0341(4) Uani d . 1 . O
O2 .1471(2) .05617(11) -.0308(2) .0573(5) Uani d . 1 . O
O3 -.0459(3) .12607(10) .0387(2) .0603(5) Uani d . 1 . O
O4 .4535(2) .10143(9) .4583(2) .0482(5) Uani d . 1 . O
O5 .2061(2) .06127(9) .5272(2) .0474(4) Uani d . 1 . O
C1 -.1819(4) .2097(2) .4291(4) .0573(8) Uani d . 1 . C
H1C -.281(5) .196(2) .390(4) .111(16) Uiso d . 1 . H
H2C -.206(5) .2558(19) .430(4) .097(12) Uiso d . 1 . H
H3C -.156(5) .200(2) .521(4) .121(16) Uiso d . 1 . H
C2 -.0198(3) .18921(11) .3490(2) .0387(5) Uani d . 1 . C
C3 .1033(4) .23601(12) .3106(3) .0518(7) Uani d . 1 . C
H4C .080(4) .2809(16) .328(3) .082(10) Uiso d . 1 . H
C4 .2607(4) .22401(13) .2352(3) .0483(7) Uani d . 1 . C
C5 .3635(7) .2840(2) .1864(6) .0861(13) Uani d . 1 . C
H5C .480(7) .286(3) .226(5) .17(2) Uiso d . 1 . H
H6C .304(5) .3206(19) .214(3) .078(12) Uiso d . 1 . H
H7C .367(7) .284(3) .094(5) .16(3) Uiso d . 1 . H
C6 .4764(4) .1518(2) .1238(3) .0551(8) Uani d . 1 . C
H8C .445(4) .1547(13) .024(3) .059(8) Uiso d . 1 . H
H9C .562(4) .1830(13) .136(3) .049(7) Uiso d . 1 . H
C7 .5535(3) .0853(2) .1627(3) .0483(7) Uani d . 1 . C
H10C .615(3) .0858(11) .251(3) .036(6) Uiso d . 1 . H
H11C .635(3) .0667(12) .099(3) .045(7) Uiso d . 1 . H
C8 .4606(3) -.02644(14) .2362(3) .0437(6) Uani d . 1 . C
H12C .561(3) -.0429(11) .183(2) .036(6) Uiso d . 1 . H
H13C .504(3) -.0184(12) .331(2) .042(7) Uiso d . 1 . H
C9 .3109(3) -.07728(13) .2352(3) .0447(6) Uani d . 1 . C
H14C .267(3) -.0846(11) .141(2) .035(6) Uiso d . 1 . H
H15C .360(3) -.1202(14) .267(2) .049(7) Uiso d . 1 . H
C10 .1575(4) -.06063(12) .3272(3) .0391(6) Uani d . 1 . C
H16C .200(3) -.0543(12) .421(3) .042(7) Uiso d . 1 . H
H17C .070(4) -.0954(12) .330(2) .043(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 O1 . 1.8886(15) yes
Co N1 . 1.903(2) yes
Co N5 . 1.937(2) yes
Co N2 . 1.962(2) yes
Co N3 . 1.971(2) yes
Co N4 . 1.977(2) yes
N1 C4 . 1.298(3) yes
N1 C6 . 1.471(3) no
N2 C8 . 1.482(3) no
N2 C7 . 1.484(3) no
N2 H1N . .92(2) no
N3 C10 . 1.485(3) no
N3 H2N . .83(2) no
N3 H3N . .87(2) no
N4 O3 . 1.219(3) no
N4 O2 . 1.252(3) no
N5 O4 . 1.229(2) no
N5 O5 . 1.230(2) no
O1 C2 . 1.289(3) yes
C1 C2 . 1.506(4) no
C1 H1C . .86(4) no
C1 H2C . .94(4) no
C1 H3C . .94(4) no
C2 C3 . 1.367(4) yes
C3 C4 . 1.416(4) yes
C3 H4C . .93(3) no
C4 C5 . 1.508(4) no
C5 H5C . .93(5) no
C5 H6C . .90(4) no
C5 H7C . .91(5) no
C6 C7 . 1.495(4) no
C6 H8C . 1.00(3) no
C6 H9C . .89(3) no
C7 H10C . .96(2) no
C7 H11C . .96(2) no
C8 C9 . 1.503(4) no
C8 H12C . .97(2) no
C8 H13C . .99(2) no
C9 C10 . 1.506(3) no
C9 H14C . .98(2) no
C9 H15C . .98(3) no
C10 H16C . .97(2) no
C10 H17C . .95(3) no