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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100791
loop_
_publ_author_name
'Morooka, M.'
'Ohba, S.'
'Toriumi, K.'
_publ_section_title
;
 Electron-density distribution in crystals of
 1,4,7,10,13,16-hexaazacyclooctadecanecobalt(III) trichloride,
 <i>meso</i>-[Co(hexaen)]Cl~3~ at 106 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               463
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H30 Cl3 Co N6'
_[local]_cod_chemical_formula_sum_orig 'C12 H30 Cl3 Co1 N6'
_chemical_formula_weight         423.7
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.25360(10)
_cell_length_b                   9.25360(10)
_cell_length_c                   16.7028(5)
_cell_volume                     1238.63(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    1.532
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_F_000             666
_[local]_cod_data_source_file    as0590.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .0 .0 .0
Cl(1) .0 .0 .50000
Cl(2) .0 .0 .223790(10)
N .21367(3) .12017(3) .061000(10)
C(1) .29173(3) .01357(3) .06045(2)
C(2) .33030(3) .28851(3) .02538(2)
H(1) .1903(13) .1303(13) .1129(7)
H(2) .2281(15) -.0834(15) .0973(7)
H(3) .4103(16) .0767(15) .0820(8)
H(4) .4511(15) .3142(14) .0272(7)
H(5) .3265(14) .3796(15) .0564(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N 1.9963(2)
N C(1) 1.4857(5)
N C(2) 1.5047(3)
N H(1) 0.910(10)
C(1) H(2) 1.000(10)
C(2) H(4) 1.020(10)
C(1) H(3) 1.020(10)
C(2) H(5) 1.000(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Co N C(1) 107.57(2)
Co N C(2) 111.89(2)
C(1) N C(2) 110.47(2)
_cod_database_code 2100791