#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200531.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_2200531
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i75
_journal_page_last  i76
_publ_section_title
;
Pentaamminenitrosylchromium(III) chloride
;
loop_
_publ_author_name
  'Akashi, Haruo '
  'Mori, Masayasu '
  'Shibahara, Takashi '
_chemical_formula_moiety  'Cl2 Cr1 H15 N6 O1'
_chemical_formula_sum  'Cl2 Cr1 H15 N6 O1'
_chemical_formula_iupac  '[Cr (N O) (N H3)5] Cl2'
_chemical_formula_weight  238.06
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  x,-y,-z
  x,y,1/2-z
  x,-y,1/2+z
  -x,-y,-z
  -x,y,z
  -x,-y,1/2+z
  -x,y,1/2-z
  1/2+x,1/2+y,z
  1/2+x,1/2-y,-z
  1/2+x,1/2+y,1/2-z
  1/2+x,1/2-y,1/2+z
  1/2-x,1/2-y,-z
  1/2-x,1/2+y,z
  1/2-x,1/2-y,1/2+z
  1/2-x,1/2+y,1/2-z
_cell_length_a  10.0236(9)
_cell_length_b  9.098(3)
_cell_length_c  10.3570(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  944.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  273
_exptl_crystal_density_diffrn  1.674
_exptl_crystal_density_meas  1.62
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  .5000  .30050(10)
  .7500  .0167(3) Uani d S  .25 . . Cr
  Cl1  .21680(10)
  .5000 1.0000  .0214(3) Uani d S  .50 . . Cl
  O1  .5000  .6166(7)  .7500  .028(2) Uani d S  .25 . . O
  N1  .5000  .4870(7)  .7500  .017(2) Uani d S  .25 . . N
  N2  .5000  .0668(7)  .7500  .025(2) Uani d S  .25 . . N
  N3  .2926(5)  .2834(5)  .7500  .0230(10)
  Uani d S  .50 . . N
  N4  .5000  .2890(5)  .9513(4)  .0200(10)
  Uani d S  .50 . . N
  H1  .5894  .0320  .7500  .0295 Uiso calc SP  .25 . . H
  H2  .4553  .0320  .8249  .0295 Uiso calc P  .50 . . H
  H3  .2678  .1827  .7500  .0272 Uiso calc S  .50 . . H
  H4  .2578  .3299  .8249  .0272 Uiso calc . 1.00 . . H
  H5  .5000  .1890  .9775  .0246 Uiso calc S  .50 . . H
  H6  .4226  .3365  .9840  .0246 Uiso calc . 1.00 . . H
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  .0186(6)  .0169(7)  .0146(6)  .0000  .0000  .0000
  Cl1  .0219(6)  .0220(7)  .0203(6)  .0000  .0000  -.0007(5)
  O1  .023(3)  .038(4)  .025(3)  .0000  .0000  .0000
  N1  .018(3)  .019(4)  .014(3)  .0000  .0000  .0000
  N2  .034(4)  .017(4)  .022(4)  .0000  .0000  .0000
  N3  .023(2)  .021(3)  .024(2)  -.004(2)  .0000  .0000
  N4  .023(2)  .018(2)  .020(2)  .0000  .0000  .000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr1 N1 . . 1.697(7) yes
  Cr1 N2 . . 2.126(7) yes
  Cr1 N3 . . 2.085(4) yes
  Cr1 N3 . 6_655 2.085(4) yes
  Cr1 N4 . . 2.087(4) yes
  Cr1 N4 . 3_556 2.087(4) yes
  O1 N1 . . 1.179(8) yes
  N2 H1 . .  .950 no
  N2 H1 . 6_655  .950 no
  N2 H2 . .  .950 no
  N2 H2 . 3_556  .950 no
  N2 H2 . 6_655  .950 no
  N2 H2 . 8_656  .950 no
  N3 H3 . .  .950 no
  N3 H4 . .  .950 no
  N3 H4 . 3_556  .950 no
  N4 H5 . .  .950 no
  N4 H6 . .  .950 no
  N4 H6 . 6_655  .950 no