#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$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 'T\"ornroos, K. W.' 'B\"urgi, H.-B.' 'Calzaferri, G.' 'B\"urgy, H.' _publ_section_title ; The crystal and molecular structure of dodecahydridosilasesquioxane, H~12~Si~12~O~18~ ; _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) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063230