#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006154.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_2006154
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  523
_journal_page_last  526
_publ_section_title
;
Pentaamminenitrocobalt(III) Dichloride and Dibromide at 290 K and 150 K
;
_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
 'Boldyreva, Elena V.'
 'Kivikoski, Jussi'
 'Howard, J. A. K.'
_chemical_formula_moiety  'H15 Br2 Co N6 O2'
_chemical_formula_sum  'Br2 Co H15 N6 O2'
_chemical_formula_iupac  '[Co (N O2) (N H3)5] Br2'
_chemical_formula_weight  349.93
_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  10.680(3)
_cell_length_b  8.838(4)
_cell_length_c  10.990(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.70(2)
_cell_angle_gamma  90.00
_cell_volume  1033.9(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  2.248
_diffrn_ambient_temperature  290
_refine_ls_R_factor_obs   .0214
_refine_ls_wR_factor_obs   .0490
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
 Co1  .0000  .28837(5)  .2500  .02081(14) Uani d S 1 . Co
 Br1  .20769(3)  .01538(3)  .01036(3)  .03177(11) Uani d . 1 . Br
 N4  .0000  .5067(4)  .2500  .0271(7) Uani d S 1 . N
 N3  .0134(2)  .2930(3)  .4295(2)  .0299(5) Uani d . 1 . N
 H3A  .014(2) .2012(18)  .4574(6)  .045 Uiso calc R 1 . H
 H3B  -.0503(16)  .342(2) .4545(5)  .045 Uiso calc R 1 . H
 H3C  .0825(17)  .338(2) .4558(6)  .045 Uiso calc R 1 . H
 N2  .1841(2)  .2880(3)  .2501(2)  .0318(5) Uani d . 1 . N
 H2A  .2098(6)  .1972(19)  .227(2) .048 Uiso calc R 1 . H
 H2B  .2182(7)  .309(2) .3249(16)  .048 Uiso calc R 1 . H
 H2C  .2076(5)  .358(2) .1981(17)  .048 Uiso calc R 1 . H
 O1  -.0715(2)  .5759(3)  .3125(2)  .0490(6) Uani d . 1 . O
 N1  .0000  .0632(4)  .2500  .0323(8) Uani d S 1 . N
 H1A  -.081(5) .0251(12)  .207(8) .049 Uiso calc PR  .50 . H
 H1B  .008(9) .0251(12)  .337(3) .049 Uiso calc PR  .50 . H
 H1C  .073(6) .0251(12)  .206(8) .049 Uiso calc PR  .50 . 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
 Co1  .0215(2)  .0231(3)  .0179(2)  .000  .0021(2)  .000
 Br1  .0306(2)  .0353(2)  .0295(2)  .00255(12)  .00310(11)  -.00065(12)
 N4  .029(2)  .028(2)  .024(2)  .000  .0032(13)  .000
 N3  .0378(13)  .0306(12)  .0213(11)  -.0014(10)  .0013(9)  .0000(9)
 N2  .0255(11)  .0374(14)  .0325(13)  .0013(10)  .0031(10)  -.0051(11)
 O1  .059(2)  .0332(11)  .059(2)  .0055(11)  .0281(12)  -.0061(11)
 N1  .043(2)  .027(2)  .027(2)  .000  .0009(15)  .000
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
 Co1 N4 . 1.930(3) yes
 Co1 N2 . 1.966(2) yes
 Co1 N2 2 1.966(2) ?
 Co1 N3 2 1.967(2) yes
 Co1 N3 . 1.967(2) ?
 Co1 N1 . 1.990(4) yes
 N4 O1 2 1.231(3) yes
 N4 O1 . 1.231(3) ?
 N3 H3A .  .87(2) ?
 N3 H3B .  .87(2) ?
 N3 H3C .  .87(2) ?
 N2 H2A .  .89(2) ?
 N2 H2B .  .89(2) ?
 N2 H2C .  .89(2) ?
 N1 H1A . 1.01(3) ?
 N1 H1B . 1.01(3) ?
 N1 H1C . 1.01(3) ?
_cod_database_code 2006154