#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101014
loop_
_publ_author_name
'Miehe, G.'
'Vogt, T.'
'Fuess, H.'
'M\"uller, U.'
_publ_section_title
;
 A study of disorder in the SiO~2~ host lattice of dodecasil 1H using
 synchrotron radiation
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              745
_journal_page_last               754
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H18 N O7 Si4'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.826(3)
_cell_length_b                   13.826(3)
_cell_length_c                   11.186(3)
_cell_volume                     2138.3(9)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78914
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_F_000             1154
_[local]_cod_data_source_file    sh0023.cif
_[local]_cod_data_source_block   sh0023a
_[local]_cod_chemical_formula_sum_orig 'C10 H18 N1 O7 Si4'
_cod_original_cell_volume        1841.0(10)
_cod_database_code               2101014
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .41830(4) .20915(2) .22520(4) .0194(2)
Si(2) .38754(4) .0 .36188(4) .0185(3)
Si(3) .26248(6) .13124(3) .0 .0215(3)
Si(4) .66667 .33333 .13871(8) .0196(4)
O(1,1) .4290(10) .1150(10) .294(2) .038(5)
O(1,2) .3747(7) .0885(5) .2837(7) .031(2)
O(1,3) .3972(9) .1162(6) .3222(5) .o39(2)
O(2,1) .5492(7) .264(2) .2074(6) .036(4)
O(2,2) .5395(6) .2510(10) .1653(6) .045(3)
O(3,1) .3620(10) .1809(6) .09540(10) .032(5)
O(3,2) .3342(4) .1482(5) .1187(3) .040(2)
O(4,1) .387(2) .029(2) .5 .031(4)
O(4,2) .3591(8) .0 .5 .030(4)
O(5,1) .1920(10) .0 .023(2) .042(4)
O(5,2) .175(2) .0 .0 .035(5)
O(6) .9776(4) .4888(2) .3411(2) .043(3)
O(7) .6342(5) .3171(3) .0 .048(4)
N(2) .5 .0 .0 .248(7)
N(3,1) .636(3) .318(2) .5 .265(8)
N(3,2) .697(3) .349(2) .453(2) .265(8)
C(1) .101(2) .117(2) .597(3) .110(8)
C(2) .1380(10) .051(2) .516(2) ?
C(3) .1010(10) .057(3) .387(2) ?
C(4) -.028(2) .000(2) .384(2) ?
C(5) -.027(2) .062(2) .595(2) ?
C(6) -.067(2) .063(3) .467(2) ?
C(7) -.080(2) -.059(2) .640(2) ?
C(8) .084(3) -.0972(2) .559(2) ?
C(9) -.045(2) -.126(2) .557(2) ?
C(10) -.079(2) -.122(2) .426(2) ?
N(1) -.064(2) .002(3) .2610(10) .180(9)
H(1,1) .129(2) .117(2) .687(3) ?
H(1,2) .138(2) .202(2) .565(3) ?
H(2) .2270(10) .085(2) .518(2) ?
H(3,1) .1370(10) .144(3) .362(2) ?
H(3,2) .1290(10) .016(3) .327(2) ?
H(5) -.052(2) .109(2) .653(2) ?
H(6,1) -.032(2) .149(3) .437(2) ?
H(6,2) -.157(2) .022(3) .466(2) ?
H(7,1) -.051(2) -.060(2) .730(2) ?
H(7,2) -.170(2) -.098(2) .641(2) ?
H(8,1) .109(3) -.118(2) .501(3) ?
H(8,2) .111(3) -.073(2) .649(3) ?
H(9) -.086(2) -.2110(10) .587(2) ?
H(10,1) -.169(2) -.163(2) .421(2) ?
H(10,2) -.049(2) -.165(2) .370(2) ?
H(N,1) -.154(2) -.038(3) .2570(10) ?
H(N,2) -.036(2) -.042(3) .2030(10) ?
H(N,3) -.028(2) .088(3) .2310(10) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Si(2) O(1,1) Si(1) 156.6(6)
Si(2) O(1,2) Si(1) 154.2(5)
Si(1) O(1,3) Si(2) 152.3(4)
Si(1) O(2,1) Si(4) 156.0(7)
Si(4) O(2,2) Si(1) 157.0(7)
Si(3) O(3,1) Si(1) 156.9(8)
Si(1) O(3,2) Si(3) 159.8(4)
Si(2) O(4,1) Si(2) 150.7(11)
Si(2) O(4,2) Si(2) 151.4(8)
Si(3) O(5,1) Si(3) 160.4(12)
Si(3) O(5,2) Si(3) 158.4(17)
Si(2) O(6) Si(2) 154.3(2)
Si(4) O(7) Si(4) 151.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si(1) O(3,2) 1.581(4)
Si(1) O(2,1) 1.587(16)
Si(1) O(1,1) 1.589(16)
Si(1) O(1,3) 1.594(6)
Si(1) O(1,2) 1.603(6)
Si(1) O(3,1) 1.603(13)
Si(2) O(1,1) 1.583(16)
Si(2) O(1,2) 1.585(6)
Si(2) O(4,2) 1.594(3)
Si(2) O(6) 1.595(4)
Si(2) O(4,1) 1.597(4)
Si(2) O(1,3) 1.606(7)
Si(3) O(5,1) 1.595(15)
Si(3) O(3,1) 1.597(12)
Si(3) O(5,2) 1.60(2)
Si(3) O(3,2) 1.603(4)
Si(4) O(2,2) 1.573(10)
Si(4) O(7) 1.600(2)
Si(4) O(2,1) 1.61(2)
O(1,1) O(1,3) 0.559(14)
O(1,1) O(1,2) 0.667(12)
O(1,2) O(1,3) 0.556(10)
O(1,3) O(1,1) 0.559(14)
O(2,1) O(2,1) 0.31(3)
O(2,1) O(2,2) 0.496(13)
O(2,1) O(2,2) 0.634(16)
O(2,2) O(2,2) 0.512(15)
O(3,1) O(3,2) 0.495(11)
O(3,2) O(3,2) 0.521(8)
O(4,1) O(4,2) 0.391(18)
O(4,1) O(4,1) 0.69(3)
O(5,1) O(5,2) 0.35(2)
O(6) O(6) 0.537(5)
O(7) O(7) 0.674(7)