#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013907.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_2013907
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m238
_journal_page_last  m240
_publ_section_title
;
cis-Dinitrito(1,4,8,11-tetraazacyclotetradecane-\k^4^N)chromium(III) nitrite
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Jong-Ha Choi'
  'In-Gyung Oh'
  'Woo-Taik Lim'
  'Ki-Min Park'
_chemical_formula_moiety  'C10 H24 Cr N6 O4 1+, N O2 1-'
_chemical_formula_sum  'C10 H24 Cr N7 O6'
_chemical_formula_iupac  '[Cr (C10 H24 N2) (N O2)2] N O2'
_chemical_formula_weight  390.36
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  9.878(2)
_cell_length_b  11.813(2)
_cell_length_c  14.837(3)
_cell_angle_alpha  90.00
_cell_angle_beta  104.69(3)
_cell_angle_gamma  90.00
_cell_volume  1674.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.548
_diffrn_ambient_temperature  293(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
  Cr1 0.5000 0.26397(3) 0.2500 0.01730(14) Uani d S 1 . . Cr
  O1 0.39988(13) 0.37765(12) 0.16046(9) 0.0280(3) Uani d . 1 . . O
  O2 0.40060(16) 0.52732(14) 0.08126(11) 0.0406(4) Uani d . 1 . . O
  N1 0.67670(15) 0.24817(13) 0.19758(11) 0.0228(3) Uani d . 1 . . N
  H1 0.7268 0.3128 0.2147 0.027 Uiso calc R 1 . . H
  N2 0.39478(14) 0.14469(14) 0.15360(10) 0.0226(3) Uani d . 1 . . N
  H2 0.4250 0.0746 0.1750 0.027 Uiso calc R 1 . . H
  N3 0.47079(18) 0.46261(16) 0.13757(12) 0.0344(4) Uani d . 1 . . N
  C1 0.6582(2) 0.23830(18) 0.09495(14) 0.0303(4) Uani d . 1 . . C
  H1A 0.7491 0.2272 0.0825 0.036 Uiso calc R 1 . . H
  H1B 0.6198 0.3087 0.0655 0.036 Uiso calc R 1 . . H
  C2 0.5620(2) 0.1410(2) 0.05152(13) 0.0335(5) Uani d . 1 . . C
  H2A 0.5635 0.1337 -0.0133 0.040 Uiso calc R 1 . . H
  H2B 0.5984 0.0712 0.0829 0.040 Uiso calc R 1 . . H
  C3 0.4113(2) 0.1561(2) 0.05677(12) 0.0306(4) Uani d . 1 . . C
  H3A 0.3786 0.2303 0.0329 0.037 Uiso calc R 1 . . H
  H3B 0.3532 0.1000 0.0173 0.037 Uiso calc R 1 . . H
  C4 0.24362(18) 0.15440(18) 0.15242(13) 0.0279(4) Uani d . 1 . . C
  H4A 0.1917 0.0910 0.1190 0.033 Uiso calc R 1 . . H
  H4B 0.2048 0.2238 0.1215 0.033 Uiso calc R 1 . . H
  C5 0.23305(17) 0.15471(17) 0.25202(13) 0.0258(4) Uani d . 1 . . C
  H5A 0.1367 0.1666 0.2540 0.031 Uiso calc R 1 . . H
  H5B 0.2643 0.0826 0.2813 0.031 Uiso calc R 1 . . H
  N4 0.5000 -0.1376(2) 0.2500 0.0482(8) Uani d S 1 . . N
  O3 0.39362(18) -0.08144(16) 0.2376(2) 0.0767(8) Uani d . 1 . . O
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
  Cr1 0.0149(2) 0.0194(2) 0.0188(2) 0.000 0.00665(14) 0.000
  O1 0.0245(6) 0.0267(7) 0.0335(7) -0.0006(5) 0.0084(5) 0.0070(6)
  O2 0.0462(9) 0.0336(9) 0.0459(9) 0.0079(7) 0.0185(7) 0.0147(7)
  N1 0.0206(7) 0.0249(8) 0.0261(8) -0.0008(5) 0.0120(6) -0.0001(6)
  N2 0.0205(7) 0.0278(8) 0.0198(7) -0.0009(6) 0.0056(5) 0.0003(6)
  N3 0.0358(9) 0.0328(10) 0.0374(9) -0.0007(7) 0.0144(7) 0.0070(8)
  C1 0.0317(9) 0.0382(12) 0.0269(9) 0.0010(8) 0.0182(8) 0.0038(8)
  C2 0.0371(10) 0.0453(13) 0.0221(9) 0.0007(9) 0.0148(8) -0.0049(8)
  C3 0.0314(9) 0.0433(12) 0.0169(8) -0.0022(8) 0.0059(7) -0.0042(8)
  C4 0.0184(8) 0.0356(11) 0.0287(9) -0.0049(7) 0.0045(7) -0.0010(8)
  C5 0.0198(8) 0.0281(10) 0.0317(9) -0.0018(6) 0.0106(7) 0.0026(8)
  N4 0.0312(13) 0.0264(14) 0.088(2) 0.000 0.0168(14) 0.000
  O3 0.0287(8) 0.0321(10) 0.170(2) 0.0005(7) 0.0254(11) 0.0067(13)
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
  Cr1 O1 2_655 1.9698(14) N
  Cr1 O1 . 1.9698(14) y
  Cr1 N2 . 2.0874(16) y
  Cr1 N2 2_655 2.0874(16) N
  Cr1 N1 2_655 2.0916(15) N
  Cr1 N1 . 2.0916(15) y
  O1 N3 . 1.317(2) N
  O2 N3 . 1.212(2) N
  N1 C1 . 1.491(3) N
  N1 C5 2_655 1.495(2) N
  N1 H1 . 0.9100 N
  N2 C3 . 1.492(2) N
  N2 C4 . 1.493(2) N
  N2 H2 . 0.9100 N
  C1 C2 . 1.525(3) N
  C1 H1A . 0.9700 N
  C1 H1B . 0.9700 N
  C2 C3 . 1.521(3) N
  C2 H2A . 0.9700 N
  C2 H2B . 0.9700 N
  C3 H3A . 0.9700 N
  C3 H3B . 0.9700 N
  C4 C5 . 1.508(3) N
  C4 H4A . 0.9700 N
  C4 H4B . 0.9700 N
  C5 N1 2_655 1.495(2) N
  C5 H5A . 0.9700 N
  C5 H5B . 0.9700 N
  N4 O3 . 1.216(2) N
  N4 O3 2_655 1.216(2) N
_cod_database_code 2013907