#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100699.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_8100699
loop_
_publ_author_name
'Gerd-Volker ,Röschenthaler'
'Enno, Lork'
'German, Bissky'
'Alexander, Kolomeitsev'
_publ_section_title
;
Crystal structure of hexamethylguanidinium difluorotrimethylsilicate, 
C₁₀H₂₇F₂N₃Si
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              419
_journal_page_last               420
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C10 H27 F2 N3 Si'
_chemical_formula_sum            'C10 H27 F2 N3 Si'
_chemical_formula_weight         255.44
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.8983(11)
_cell_length_b                   7.8983(11)
_cell_length_c                   14.675(3)
_cell_measurement_temperature    173(2)
_cell_volume                     792.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.070
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.6667 0.3333 0.2500 0.0453(4) Uani 1 2 d d SD . .
F1 F 0.6667 0.3333 0.37043(11) 0.0644(7) Uani 1 4 f d S . .
C1 C 0.4244(6) 0.3220(7) 0.2500 0.0752(12) Uani 1 6 h d SD . .
H11 H 0.4404(19) 0.4493(16) 0.2500 0.131(12) Uiso 1 6 h d SD . .
H12 H 0.3503(17) 0.2553(12) 0.1978(6) 0.131(12) Uiso 1 12 i d D . .
C2 C 0.0000 0.0000 0.5000 0.0259(8) Uani 1 2 b d S . .
N1 N 0.1418(4) 0.1885(4) 0.4989(3) 0.0303(7) Uani 0.50 12 i d P . .
C3 C 0.3350(4) 0.2380(3) 0.54595(13) 0.0490(6) Uani 1 12 i d D . .
H31 H 0.438(2) 0.300(2) 0.5029(12) 0.075(5) Uiso 1 12 i d D . .
H32 H 0.370(3) 0.168(3) 0.5874(10) 0.075(5) Uiso 1 12 i d D . .
H33 H 0.327(4) 0.337(2) 0.5790(11) 0.075(5) Uiso 1 12 i d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0562(6) 0.0562(6) 0.0236(5) 0.000 0.000 0.0281(3)
F1 0.0839(10) 0.0839(10) 0.0254(8) 0.000 0.000 0.0420(5)
C1 0.073(3) 0.114(4) 0.0524(17) 0.000 0.000 0.058(3)
C2 0.0233(12) 0.0233(12) 0.0309(17) 0.000 0.000 0.0117(6)
N1 0.0247(14) 0.0222(14) 0.0408(13) 0.0021(14) -0.0008(14) 0.0094(13)
C3 0.0278(10) 0.0486(13) 0.0507(10) -0.0054(10) -0.0090(11) 0.0043(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.7672(16) 10_556 ?
Si1 F1 1.7672(16) . ?
Si1 C1 1.871(4) 2_655 ?
Si1 C1 1.871(4) 3_665 ?
Si1 C1 1.871(4) . ?
C2 N1 1.343(3) . ?
C2 N1 1.343(3) 7_556 ?
C2 N1 1.343(3) 8_556 ?
C2 N1 1.343(3) 2 ?
C2 N1 1.343(3) 9_556 ?
C2 N1 1.343(3) 3 ?
N1 N1 1.343(3) 9_556 ?
N1 N1 1.343(3) 8_556 ?
N1 C3 1.518(4) 9_556 ?
N1 C3 1.537(4) . ?
C3 N1 1.518(4) 8_556 ?
