#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000224.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_4000224 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _publ_section_title ; Layered structures constructed from new linkages of Ge7(O,OH,F)19 clusters ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Plevert, Jacques' 'Gentz, Travis M.' 'Groy, Thomas L.' 'O'Keeffe, Michael' 'Yaghi, Omar M.' _chemical_formula_sum 'C9 H21 F3 Ge7 N3 O16' _[local]_cod_chemical_formula_sum_orig 'C9.0 H21.0 F3.0 Ge7.0 N3.0 O16.0' _chemical_formula_weight 992.4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,-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 -x+1/2,-y+1/2,-z +x+1/2,-y+1/2,+z+1/2 _cell_length_a 16.3180(5) _cell_length_b 16.6125(4) _cell_length_c 17.8898(6) _cell_angle_alpha 90.0 _cell_angle_beta 99.6837(18) _cell_angle_gamma 90.0 _cell_volume 4780.5(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity ge1 0.2676(5) 0.1210(5) 0.3033(4) 1.0 Uiso 0.0176(10) 8 ge2 0.2380(4) -0.0053(4) 0.1788(4) 1.0 Uiso 0.0176(10) 8 ge3 0.0889(4) 0.0735(5) 0.2279(5) 1.0 Uiso 0.0176(10) 8 ge4 0.2470(5) 0.3052(4) 0.2855(4) 1.0 Uiso 0.0176(10) 8 ge5 0.3974(4) 0.2237(4) 0.2344(4) 1.0 Uiso 0.0176(10) 8 ge6 0.2800(5) 0.1458(4) 0.0986(4) 1.0 Uiso 0.0176(10) 8 ge7 0.1381(5) 0.2284(4) 0.1473(4) 1.0 Uiso 0.0176(10) 8 o1 0.2280(21) 0.1678(17) 0.2027(18) 1.0 Uiso 0.015(4) 8 o2 0.2789(21) 0.0411(9) 0.1066(14) 1.0 Uiso 0.015(4) 8 o3 0.0685(13) 0.1555(13) 0.1668(15) 1.0 Uiso 0.015(4) 8 o4 0.1621(14) 0.3067(12) 0.2117(13) 1.0 Uiso 0.015(4) 8 o5 0.3749(13) 0.1918(17) 0.1401(10) 1.0 Uiso 0.015(4) 8 o6 0.1910(12) 0.2032(15) 0.0757(10) 1.0 Uiso 0.007(12) 8 o7 0.1323(10) 0.0079(15) 0.1719(14) 1.0 Uiso 0.015(4) 8 o8 0.3311(13) 0.3017(12) 0.2411(15) 1.0 Uiso 0.015(4) 8 o9 0.2568(19) -0.1060(8) 0.1661(13) 1.0 Uiso 0.013(13) 8 o10 0.0 0.0347(18) 0.25 1.0 Uiso 0.008(18) 4 o11 0.5 0.2465(23) 0.25 1.0 Uiso 0.009(17) 4 o12 0.2922(16) 0.0189(12) 0.2679(11) 1.0 Uiso 0.015(4) 8 o13 0.1594(9) 0.0894(17) 0.3088(11) 1.0 Uiso 0.015(4) 8 o14 0.2446(17) 0.2216(9) 0.3441(11) 1.0 Uiso 0.012(12) 8 o15 0.3752(11) 0.1573(15) 0.3023(13) 1.0 Uiso 0.015(4) 8 f1 0.2920(15) 0.0815(14) 0.3974(10) 1.0 Uiso 0.035(6) 8 f2 0.3090(15) 0.1438(15) 0.0056(9) 1.0 Uiso 0.035(6) 8 f3 0.0606(13) 0.2833(14) 0.0890(12) 1.0 Uiso 0.035(6) 8 n1a 0.0029(21) 0.5658(16) 0.0806(19) 1.0 Uiso 0.022(6) 8 c1a 0.0422(22) 0.4912(20) 0.1207(18) 1.0 Uiso 0.022(6) 8 c2a 0.0112(25) 0.4357(16) 0.1763(10) 1.0 Uiso 0.022(6) 8 c3a 0.0 0.4673(24) 0.25 1.0 Uiso 0.022(6) 4 n1b 0.6967(18) 0.4313(20) 0.3959(23) 1.0 Uiso 0.022(6) 8 n2b 0.3882(21) 0.2963(24) 0.5883(16) 1.0 Uiso 0.022(6) 8 c1b 0.6186(21) 0.4478(20) 0.4263(25) 1.0 Uiso 0.022(6) 8 c2b 0.5491(20) 0.3889(23) 0.4186(20) 1.0 Uiso 0.022(6) 8 c3b 0.4866(22) 0.3826(19) 0.4699(20) 1.0 Uiso 0.022(6) 8 c4b 0.4308(23) 0.3092(19) 0.4586(18) 1.0 Uiso 0.022(6) 8 c5b 0.3614(17) 0.3042(24) 0.5036(17) 1.0 Uiso 0.022(6) 8 Ow 0.1344(19) 0.3770(18) 0.4613(18) 1.0 Uiso 0.040(14) 8 _cod_database_code 4000224