#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101278.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_2101278
loop_
_publ_author_name
'Törnroos, K. W.'
'Bürgi, H.-B.'
'Calzaferri, G.'
'Bürgy, H.'
_publ_section_title
;
 The crystal and molecular structure of dodecahydridosilasesquioxane,
 H₁₂Si₁₂O₁₈
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              155
_journal_page_last               161
_journal_paper_doi               10.1107/S0108768194013558
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'H12 O18 Si12'
_chemical_formula_weight         637.11
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.605(2)
_cell_length_b                   20.738(3)
_cell_length_c                   15.420(2)
_cell_volume                     4670.4(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.74
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             2592
_cod_data_source_file            cr0477.cif
_cod_data_source_block           cr0477a
_cod_original_cell_volume        4670.0(10)
_cod_database_code               2101278
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .10035(9) .48044(6) .16465(8) .0340(3)
Si(2) .14232(9) .23069(6) .21647(9) .0361(3)
Si(3) .09907(8) .25670(6) .02258(9) .0326(3)
Si(4) .04708(9) .40183(6) -.00178(8) .0331(3)
Si(5) .30643(8) .24225(6) -.02176(9) .0346(3)
Si(6) .21256(9) .46114(7) -.10112(8) .0361(3)
Si(7) .39012(9) .35287(6) .24674(9) .0340(3)
Si(8) .17784(8) .36946(6) .28271(8) .0328(3)
Si(9) .35025(9) .21876(6) .17572(9) .0366(3)
Si(10) .26931(9) .53571(6) .06764(9) .0361(3)
Si(11) .38524(9) .37351(7) -.08404(8) .0363(3)
Si(12) .43720(9) .44367(6) .09057(9) .0360(3)
O(1) .4012(2) .2781(2) .2226(2) .0448(9)
O(2) .1891(2) .5212(2) .1356(2) .0429(8)
O(3) .1019(2) .2287(2) .1195(2) .0400(8)
O(4) .3601(2) .2988(2) -.0699(3) .0497(9)
O(5) .2837(2) .3701(2) .2562(2) .0555(10)
O(6) .1235(2) .4211(2) -.0715(2) .0459(9)
O(7) .1996(2) .2582(2) -.0190(2) .0523(10)
O(8) .0536(3) .4480(2) .0812(2) .0505(9)
O(9) .2965(3) .4126(2) -.1147(2) .0563(10)
O(10) .2485(2) .2100(2) .2152(2) .0418(8)
O(11) .3606(3) .4979(2) .0969(2) .0518(9)
O(12) .2383(3) .5136(2) -.0282(2) .0433(8)
O(13) .3445(2) .2327(2) .0740(2) .0580(11)
O(14) .4238(3) .4029(2) .0034(3) .0622(11)
O(15) .1321(2) .3030(2) .2546(3) .0486(9)
O(16) .4341(3) .3965(2) .1719(3) .0612(11)
O(17) .1281(3) .4276(2) .2342(3) .0590(11)
O(18) .0585(3) .3281(2) .0250(3) .0569(10)
H(1) .0346(3) .5245(2) .2042(2) .043(4)
H(2) .0910(3) .1859(2) .2711(2) .043(4)
H(3) .0399(2) .2160(2) -.0305(2) .043(4)
H(4) -.0429(3) .41020(10) -.0414(2) .043(4)
H(5) .31980(10) .1825(2) -.0701(2) .043(4)
H(6) .19320(10) .4942(2) -.1827(3) .043(4)
H(7) .4367(2) .36580(10) .3286(3) .043(4)
H(8) .16920(10) .37780(10) .3763(4) .043(4)
H(9) .4026(2) .1598(2) .19030(10) .043(4)
H(10) .28790(10) .6049(3) .06700(10) .043(4)
H(11) .4556(3) .37850(10) -.1510(3) .043(4)
H(12) .5267(3) .47480(10) .08790(10) .043(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Si(7) O(1) Si(9) 142.9(2)
Si(1) O(2) Si(10) 150.4(2)
Si(2) O(3) Si(3) 150.1(2)
Si(5) O(4) Si(11) 152.2(3)
Si(7) O(5) Si(8) 163.7(3)
Si(4) O(6) Si(6) 152.0(2)
Si(3) O(7) Si(5) 154.6(3)
Si(1) O(8) Si(4) 156.5(3)
Si(6) O(9) Si(11) 154.2(3)
Si(2) O(10) Si(9) 149.4(2)
Si(10) O(11) Si(12) 155.4(3)
Si(6) O(12) Si(10) 154.0(2)
Si(5) O(13) Si(9) 162.4(2)
Si(11) O(14) Si(12) 164.2(3)
Si(2) O(15) Si(8) 149.6(2)
Si(7) O(16) Si(12) 158.0(3)
Si(1) O(17) Si(8) 163.0(3)
Si(3) O(18) Si(4) 157.5(3)
O(2) Si(1) O(8) 109.9(2)
O(2) Si(1) O(17) 110.1(2)
O(8) Si(1) O(17) 111.2(2)
O(3) Si(2) O(10) 109.6(2)
O(3) Si(2) O(15) 109.1(2)
O(10) Si(2) O(15) 109.9(2)
O(3) Si(3) O(7) 110.8(2)
O(3) Si(3) O(18) 108.9(2)
O(7) Si(3) O(18) 109.4(2)
O(6) Si(4) O(8) 110.3(2)
O(6) Si(4) O(18) 109.9(2)
O(8) Si(4) O(18) 111.1(2)
O(4) Si(5) O(7) 109.9(2)
O(4) Si(5) O(13) 110.7(2)
O(7) Si(5) O(13) 110.0(3)
O(6) Si(6) O(9) 109.4(2)
O(6) Si(6) O(12) 109.9(2)
O(9) Si(6) O(12) 109.7(2)
O(1) Si(7) O(5) 109.6(2)
O(1) Si(7) O(16) 109.8(2)
O(5) Si(7) O(16) 109.2(2)
O(5) Si(8) O(15) 110.1(2)
O(5) Si(8) O(17) 108.3(2)
O(15) Si(8) O(17) 109.7(2)
O(1) Si(9) O(10) 110.0(2)
O(1) Si(9) O(13) 109.1(2)
O(10) Si(9) O(13) 110.0(2)
O(2) Si(10) O(11) 109.3(2)
O(2) Si(10) O(12) 110.0(2)
O(11) Si(10) O(12) 110.5(2)
O(4) Si(11) O(9) 110.1(2)
O(4) Si(11) O(14) 109.7(2)
O(9) Si(11) O(14) 110.2(2)
O(11) Si(12) O(14) 109.8(2)
O(11) Si(12) O(16) 111.5(2)
O(14) Si(12) O(16) 109.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si(1) O(2) 1.611(3)
Si(1) O(8) 1.605(4)
Si(1) O(17) 1.587(3)
Si(2) O(3) 1.608(3)
Si(2) O(10) 1.609(3)
Si(2) O(15) 1.617(4)
Si(3) O(3) 1.603(3)
Si(3) O(7) 1.603(3)
Si(3) O(18) 1.596(3)
Si(4) O(6) 1.601(3)
Si(4) O(8) 1.600(3)
Si(4) O(18) 1.592(3)
Si(5) O(4) 1.593(3)
Si(5) O(7) 1.594(3)
Si(5) O(13) 1.591(3)
Si(6) O(6) 1.609(3)
Si(6) O(9) 1.600(3)
Si(6) O(12) 1.608(3)
Si(7) O(1) 1.602(3)
Si(7) O(5) 1.602(3)
Si(7) O(16) 1.601(3)
Si(8) O(5) 1.599(3)
Si(8) O(15) 1.592(3)
Si(8) O(17) 1.593(3)
Si(9) O(1) 1.609(3)
Si(9) O(10) 1.616(3)
Si(9) O(13) 1.597(4)
Si(10) O(2) 1.601(3)
Si(10) O(11) 1.611(4)
Si(10) O(12) 1.613(4)
Si(11) O(4) 1.608(4)
Si(11) O(9) 1.601(4)
Si(11) O(14) 1.582(4)
Si(12) O(11) 1.590(4)
Si(12) O(14) 1.601(4)
Si(12) O(16) 1.591(4)
