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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530848.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_1530848
loop_
_publ_author_name
'Suleimanov, Kh.T.'
'Antsyshkina, A.S.'
'Porai-Koshits, M.A.'
'Dudarev, V.Ya.'
'Fykin, L.V.'
_publ_section_title
;
 Clathrate-coordination Structure of Carbamide Compounds with Metal Salts
 having a high percentage content of Carbamide. X-ray diffraction and
 Neutron-diffraction investigation of the Crystal Structure of Cobalt(II)
 Bromide Decacarbamide
;
_journal_name_full
;
Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))
;
_journal_page_first              1272
_journal_page_last               1278
_journal_volume                  10
_journal_year                    1984
_chemical_formula_sum            'C10 H40 Br2 Co N20 O10'
_chemical_name_systematic        'Co Br2 (O C (N H2)2)10'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.95
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.714
_cell_length_b                   7.193
_cell_length_c                   23.725
_cell_volume                     1648.802
_citation_journal_id_ASTM        KOKHDC
_cod_data_source_file            Suleimanov_KOKHDC_1984_1212.cif
_cod_data_source_block           C10H40Br2Co1N20O10
_cod_original_formula_sum        'C10 H40 Br2 Co1 N20 O10'
_cod_database_code               1530848
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N-3 -0.0637 0.3261 0.0995 1 0.0
N8 N-3 0.1847 -0.0156 0.238 1 0.0
N4 N-3 -0.2531 -0.2761 0.043 1 0.0
O2 O-2 -0.0585 -0.1169 0.074 1 0.0
O1 O-2 0.1056 0.1961 0.0532 1 0.0
O4 O-2 -0.0137 -0.1686 0.2494 1 0.0
N5 N-3 0.2378 -0.1692 0.1013 1 0.0
N9 N-3 0.5027 -0.2078 0.3449 1 0.0
N7 N-3 0.1855 -0.3377 0.2481 1 0.0
O3 O-2 0.1854 -0.1617 0.0052 1 0.0
N10 N-3 0.4127 -0.4091 0.4083 1 0.0
C1 C+4 0.0686 0.2912 0.0933 1 0.0
Co1 Co+2 0 0 0 1 0.0
N6 N-3 0.3756 -0.3107 0.0409 1 0.0
N2 N-3 0.1619 0.3569 0.1331 1 0.0
C2 C+4 -0.1578 -0.2158 0.0839 1 0.0
O5 O-2 0.4121 -0.0944 0.4216 1 0.0
C4 C+4 0.1129 -0.1735 0.2458 1 0.0
N3 N-3 -0.1746 -0.2726 0.1373 1 0.0
C5 C+4 0.4391 -0.2306 0.3928 1 0.0
C3 C+4 0.2633 -0.2074 0.0483 1 0.0
Br1 Br-1 0.51708 -0.22701 0.20037 1 0.0
