#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100055.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_4100055
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044308s
_journal_year                    2005
_chemical_formula_moiety         'C18 H42 Ni Si4'
_chemical_formula_sum            'C18 H42 Ni Si4'
_chemical_formula_weight         429.59
_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                 103.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.969(1)
_cell_length_b                   19.144(2)
_cell_length_c                   12.491(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2554.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100055
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 0.5000 0.093741(17) 0.7500 0.02479(12) Uani 1 2 d S . .
Si1 Si 0.50011(5) 0.23393(3) 0.56352(4) 0.03016(15) Uani 1 1 d U . .
Si2 Si 0.26519(5) 0.00061(3) 0.64496(5) 0.03304(16) Uani 1 1 d . . .
C1 C 0.42522(19) 0.02560(11) 0.62988(15) 0.0300(4) Uani 1 1 d . . .
H1A H 0.474(2) -0.0140(12) 0.6232(19) 0.040(6) Uiso 1 1 d . . .
C2 C 0.46741(19) 0.08755(11) 0.58839(15) 0.0302(4) Uani 1 1 d . . .
H2A H 0.537(2) 0.0839(11) 0.5577(19) 0.034(6) Uiso 1 1 d . . .
C3 C 0.43054(19) 0.15479(10) 0.61292(15) 0.0288(4) Uani 1 1 d . . .
H3A H 0.354(2) 0.1599(12) 0.6277(17) 0.036(6) Uiso 1 1 d . . .
C4 C 0.4169(2) 0.31329(12) 0.59650(19) 0.0433(5) Uani 1 1 d U . .
H4A H 0.4579 0.3552 0.5763 0.065 Uiso 1 1 calc R . .
H4B H 0.4196 0.3142 0.6754 0.065 Uiso 1 1 calc R . .
H4C H 0.3296 0.3121 0.5551 0.065 Uiso 1 1 calc R . .
C5 C 0.6713(2) 0.23921(12) 0.62575(19) 0.0414(5) Uani 1 1 d . . .
H5A H 0.7131 0.1977 0.6052 0.062 Uiso 1 1 calc R . .
H5B H 0.6849 0.2415 0.7060 0.062 Uiso 1 1 calc R . .
H5C H 0.7059 0.2812 0.5988 0.062 Uiso 1 1 calc R . .
C6 C 0.4783(2) 0.22828(13) 0.41037(18) 0.0471(6) Uani 1 1 d . . .
H6A H 0.5255 0.1883 0.3919 0.071 Uiso 1 1 calc R . .
H6B H 0.5088 0.2713 0.3830 0.071 Uiso 1 1 calc R . .
H6C H 0.3892 0.2223 0.3762 0.071 Uiso 1 1 calc R . .
C7 C 0.1728(2) 0.07211(13) 0.6892(2) 0.0442(5) Uani 1 1 d . . .
H7A H 0.2200 0.0918 0.7588 0.066 Uiso 1 1 calc R . .
H7B H 0.0929 0.0535 0.6992 0.066 Uiso 1 1 calc R . .
H7C H 0.1569 0.1087 0.6329 0.066 Uiso 1 1 calc R . .
C8 C 0.2813(2) -0.07186(13) 0.7466(2) 0.0530(6) Uani 1 1 d . . .
H8A H 0.3137 -0.0534 0.8208 0.079 Uiso 1 1 calc R . .
H8B H 0.3393 -0.1070 0.7301 0.079 Uiso 1 1 calc R . .
H8C H 0.1992 -0.0934 0.7424 0.079 Uiso 1 1 calc R . .
C9 C 0.1781(2) -0.03295(15) 0.5084(2) 0.0550(7) Uani 1 1 d . . .
H9A H 0.2239 -0.0723 0.4863 0.082 Uiso 1 1 calc R . .
H9B H 0.1701 0.0044 0.4535 0.082 Uiso 1 1 calc R . .
H9C H 0.0946 -0.0485 0.5138 0.082 Uiso 1 1 calc R . .
