#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101988.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_2101988 loop_ _publ_author_name 'Artioli, G.' 'Lamberti, C.' 'Marra, G.L.' _publ_section_title ; Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 2 _journal_page_last 10 _journal_paper_doi 10.1107/S0108768199008927 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'H3.6 O24 Si11.04' _chemical_formula_sum 'H3.6 O24 Si11.04' _chemical_formula_weight 1442.02 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.8920(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.8352(2) _cell_length_b 20.0903(2) _cell_length_c 13.35880(10) _cell_volume 5322.77(9) _diffrn_radiation_probe neutron _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.22 _exptl_crystal_density_diffrn 1.799 _cod_data_source_file na0094.cif _cod_data_source_block II _cod_original_cell_volume 5322.78(6) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2101988 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si(1) .0622(4) .4223(4) -.3282(6) .0114(5) Si(2) .0329(4) .3195(4) -.1641(5) .0114(5) Si(3) .0605(4) .2820(4) .0600(5) .0114(5) Si(4) .0628(4) .1253(4) .0358(7) .0114(5) Si(5) .0307(4) .0781(4) -.1760(6) .0114(5) Si(6) .0546(4) .2006(4) -.3115(5) .0114(5) Si(7) -.1737(4) .4250(4) -.3190(6) .0114(5) Si(8) -.1250(4) .3098(4) -.1726(6) .0114(5) Si(9) -.1782(4) .2730(4) .0389(5) .0114(5) Si(10) -.1777(4) .1193(5) .0334(6) .0114(5) Si(11) -.1267(4) .0715(4) -.1714(6) .0114(5) Si(12) -.1596(3) .1897(4) -.3167(6) .0114(5) Si(13) .4458(4) .4303(4) -.3369(6) .0114(5) Si(14) .4775(4) .3144(4) -.1889(6) .0114(5) Si(15) .4395(4) .2742(4) .0222(5) .0114(5) Si(16) .4358(4) .1202(4) .0417(6) .0114(5) Si(17) .4739(4) .0732(5) -.1745(6) .0114(5) Si(18) .4365(3) .1871(4) -.3115(6) .0114(5) Si(19) .6710(4) .4237(4) -.3098(6) .0114(5) Si(20) .6341(4) .3099(4) -.1709(6) .0114(5) Si(21) .6646(4) .2738(4) .0454(6) .0114(5) Si(22) .6685(4) .1203(4) .0347(6) .0114(5) Si(23) .6333(4) .0714(4) -.1818(6) .0114(5) Si(24) .6840(3) .1956(4) -.2963(5) .0114(5) O(1) .0619(6) .3829(5) -.2232(8) .0134(4) O(2) .0636(5) .3100(7) -.0528(5) .0134(4) O(3) .0470(5) .2036(4) .0447(8) .0134(4) O(4) .0718(6) .1068(6) -.0806(7) .0134(4) O(5) .0444(6) .1260(5) -.2700(8) .0134(4) O(6) .0519(6) .2500(5) -.2169(8) .0134(4) O(7) -.1567(6) .3732(5) -.2300(8) .0134(4) O(8) -.1703(5) .2947(6) -.0763(6) .0134(4) O(9) -.1555(5) .1963(4) .0302(8) .0134(4) O(10) -.1741(6) .0909(6) -.0791(7) .0134(4) O(11) -.1511(6) .1184(5) -.2627(7) .0134(4) O(12) -.1264(6) .2472(5) -.2479(8) .0134(4) O(13) -.0470(4) .3236(6) -.1450(8) .0134(4) O(14) -.0479(4) .0859(6) -.1505(9) .0134(4) O(15) .1359(4) .4230(5) -.3771(7) .0134(4) O(16) -.0015(5) .3862(6) -.3810(7) .0134(4) O(17) -.1352(5) .4090(6) -.4215(7) .0134(4) O(18) .1308(4) .2066(6) -.3499(7) .0134(4) O(19) .0025(5) .2116(6) -.4035(7) .0134(4) O(20) -.1256(4) .1944(7) -.4251(7) .0134(4) O(21) .0486(6) .0036(4) -.2113(9) .0134(4) O(22) -.1425(6) -.0026(4) -.2111(8) .0134(4) O(23) -.2526(4) .4293(6) -.3478(8) .0134(4) O(24) -.2391(3) .2036(6) -.3310(8) .0134(4) O(25) -.2560(4) .2763(6) .0710(8) .0134(4) O(26) -.2541(4) .1160(7) .0721(8) .0134(4) O(27) .4592(6) .3852(5) -.2389(7) .0134(4) O(28) .4584(5) .3196(5) -.0725(6) .0134(4) O(29) .4292(5) .1957(4) .0025(8) .0134(4) O(30) .4461(6) .0820(6) -.0628(6) .0134(4) O(31) .4288(5) .1200(5) -.2468(8) .0134(4) O(32) .4405(6) .2513(5) -.2394(9) .0134(4) O(33) .6676(6) .3775(5) -.2115(7) .0134(4) O(34) .6418(5) .3167(5) -.0512(6) .0134(4) O(35) .6441(5) .1967(4) .0315(7) .0134(4) O(36) .6588(6) .0785(6) -.0673(6) .0134(4) O(37) .6726(6) .1212(5) -.2551(8) .0134(4) O(38) .6750(6) .2439(5) -.2013(8) .0134(4) O(39) .5562(3) .2969(6) -.2002(8) .0134(4) O(40) .5536(4) .0868(6) -.1830(9) .0134(4) O(41) .3761(5) .4211(6) -.3987(8) .0134(4) O(42) .5025(5) .4190(6) -.4199(7) .0134(4) O(43) .6317(5) .3909(6) -.4040(8) .0134(4) O(44) .3669(4) .1925(7) -.3744(7) .0134(4) O(45) .5021(4) .1801(5) -.3802(6) .0134(4) O(46) .6346(5) .2119(6) -.3899(7) .0134(4) O(47) .4625(6) -.0041(5) -.2021(8) .0134(4) O(48) .6448(6) -.0041(4) -.2182(9) .0134(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si(1) O(1/15/16) 1.6110(10) Si(2) O(1/2/6/13) 1.6100(10) Si(3) O(2/3) 1.6090(10) Si(4) O(3/4) 1.6100(10) Si(5) O(4/5/14/21) 1.6090(10) Si(6) O(5/6/18/19) 1.6100(10) Si(7) O(7/17/23) 1.6100(10) Si(8) O(7/8/12/13) 1.6090(10) Si(9) O(8/9/25) 1.6100(10) Si(10) O(9/10/26) 1.6100(10) Si(11) O(10/11/14) 1.6100(10) Si(12) O(11/12/20/24) 1.6100(10) Si(13) O(27/41/42) 1.6100(10) Si(14) O(27/28/32/39) 1.6090(10) Si(15) O(29/29) 1.6090(10) Si(16) O(29/30) 1.6090(10) Si(17) O(30/31) 1.6100(10) Si(18) O(31/32/44/45) 1.6090(10) Si(19) O(33/43) 1.6100(10) Si(20) O(33/34/38/39) 1.6090(10) Si(21) O(34/35) 1.6100(10) Si(22) O(35/36) 1.6100(10) Si(23) O(36/37/40/48) 1.6100(10) Si(24) O(27/38/46) 1.6100(10)