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#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101032.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_8101032
loop_
_publ_author_name
'Tang, L. Q.'
'Dadachov, M. S.'
'Zou, X. D.'
_publ_section_title
;
Crystal structure of piperazine hexafluorosilicate, 
(C₄N₂H₁₂)[SiF₆]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_page_last               392
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C4 N2 H12)(SiF6)'
_chemical_formula_sum            'C4 H12 F6 N2 Si'
_chemical_formula_weight         248.90
_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                90.000(5)
_cell_angle_beta                 99.168(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.577(5)
_cell_length_b                   7.317(5)
_cell_length_c                   11.598(5)
_cell_measurement_temperature    293(2)
_cell_volume                     886.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.866
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101032
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
Si1 Si 0.5000 0.2144(2) 0.2500 0.0338(5) Uani 1 4 d S . .
F1 F 0.3402(3) 0.2140(5) 0.2064(3) 0.0600(10) Uani 1 8 d . . .
F2 F 0.5225(3) 0.3715(7) 0.1550(4) 0.1042(18) Uani 1 8 d . . .
F3 F 0.5181(4) 0.0556(8) 0.1549(6) 0.151(3) Uani 1 8 d . . .
C1 C 0.6517(5) 0.3031(7) -0.0954(4) 0.0462(12) Uani 1 8 d . . .
H1A H 0.5738 0.2773 -0.0641 0.067(7) Uiso 1 8 calc R . .
H1B H 0.6279 0.3504 -0.1740 0.067(7) Uiso 1 8 calc R . .
C2 C 0.7300(4) 0.4436(6) -0.0200(4) 0.0428(11) Uani 1 8 d . . .
H2A H 0.8038 0.4780 -0.0553 0.067(7) Uiso 1 8 calc R . .
H2B H 0.6788 0.5521 -0.0141 0.067(7) Uiso 1 8 calc R . .
N1 N 0.7733(4) 0.3666(5) 0.0984(3) 0.0412(10) Uani 1 8 d . . .
H1C H 0.8215 0.4503 0.1422 0.067(7) Uiso 1 8 calc R . .
H1D H 0.7043 0.3433 0.1326 0.067(7) Uiso 1 8 calc R . .
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 F3 1.634(4) . ?
Si1 F3 1.634(4) 2_655 ?
Si1 F2 1.636(3) 2_655 ?
Si1 F2 1.636(3) . ?
Si1 F1 1.685(3) . ?
Si1 F1 1.685(3) 2_655 ?
C1 N1 1.477(6) 7_655 ?
C1 C2 1.509(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.488(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C1 1.477(6) 7_655 ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
