#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100057.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_4100057
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044308s
_journal_year                    2005
_chemical_formula_moiety         'C18 H42 Br2 Ni2 Si4'
_chemical_formula_sum            'C18 H42 Br2 Ni2 Si4'
_chemical_formula_weight         648.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.197(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.819(7)
_cell_length_b                   23.37(1)
_cell_length_c                   11.251(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2976(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100057
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39544(7) -0.05352(4) 0.26670(10) 0.0378(3) Uani 1 1 d . . .
Br1 Br 0.5095(11) -0.12454(6) 0.2679(16) 0.0753(19) Uani 0.50 1 d P . -1
Br2 Br 0.5000 0.01784(4) 0.2500 0.0430(3) Uani 1 2 d S . .
C1 C 0.3164(6) -0.1047(3) 0.3258(10) 0.053(2) Uani 1 1 d . . .
H1A H 0.3567 -0.1004 0.4387 0.064 Uiso 1 1 calc R . .
C2 C 0.2514(6) -0.0562(3) 0.2437(9) 0.0487(18) Uani 1 1 d . . .
H2A H 0.1723 -0.0602 0.1378 0.058 Uiso 1 1 calc R . .
C3 C 0.3053(6) 0.0002(3) 0.3004(8) 0.0408(17) Uani 1 1 d . . .
H3A H 0.3466 0.0049 0.4134 0.049 Uiso 1 1 calc R . .
Si1 Si 0.26279(17) -0.18021(8) 0.2593(3) 0.0482(6) Uani 1 1 d . . .
C4 C 0.3924(7) -0.2301(4) 0.3857(11) 0.077(3) Uani 1 1 d . . .
H4A H 0.4460 -0.2251 0.3637 0.116 Uiso 1 1 calc R . .
H4B H 0.3641 -0.2697 0.3638 0.116 Uiso 1 1 calc R . .
H4C H 0.4344 -0.2214 0.4955 0.116 Uiso 1 1 calc R . .
C5 C 0.1888(7) -0.1912(4) 0.0513(9) 0.068(2) Uani 1 1 d . . .
H5A H 0.2448 -0.1832 0.0345 0.102 Uiso 1 1 calc R . .
H5B H 0.1211 -0.1652 -0.0127 0.102 Uiso 1 1 calc R . .
H5C H 0.1615 -0.2309 0.0222 0.102 Uiso 1 1 calc R . .
C6 C 0.1532(7) -0.1943(3) 0.2892(10) 0.064(2) Uani 1 1 d . . .
H6A H 0.0829 -0.1705 0.2174 0.096 Uiso 1 1 calc R . .
H6B H 0.1893 -0.1849 0.3966 0.096 Uiso 1 1 calc R . .
H6C H 0.1305 -0.2347 0.2691 0.096 Uiso 1 1 calc R . .
Si2 Si 0.22464(17) 0.06640(8) 0.1887(2) 0.0433(5) Uani 1 1 d . . .
C7 C 0.3281(7) 0.1280(3) 0.2576(10) 0.063(2) Uani 1 1 d . . .
H7A H 0.3796 0.1308 0.3712 0.094 Uiso 1 1 calc R . .
H7B H 0.2826 0.1634 0.2104 0.094 Uiso 1 1 calc R . .
H7C H 0.3764 0.1220 0.2275 0.094 Uiso 1 1 calc R . .
C8 C 0.1364(8) 0.0540(4) -0.0255(9) 0.069(2) Uani 1 1 d . . .
H8A H 0.0845 0.0209 -0.0584 0.104 Uiso 1 1 calc R . .
H8B H 0.1902 0.0467 -0.0463 0.104 Uiso 1 1 calc R . .
H8C H 0.0886 0.0880 -0.0834 0.104 Uiso 1 1 calc R . .
C9 C 0.1237(7) 0.0832(4) 0.2300(11) 0.069(2) Uani 1 1 d . . .
H9A H 0.0628 0.0536 0.1841 0.104 Uiso 1 1 calc R . .
H9B H 0.0862 0.1205 0.1847 0.104 Uiso 1 1 calc R . .
H9C H 0.1694 0.0844 0.3427 0.104 Uiso 1 1 calc R . .
