# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Kazuyuki Kuroda' 'Tetsuro Itagaki' 'Shosuke Kiba' 'Teruyuki Nakato' _publ_contact_author_name 'Kazuyuki Kuroda' _publ_contact_author_email KURODA@WASEDA.JP _publ_section_title ; Interlayer modification of a layered H-octosilicate (H-RUB-18) with methanol: Formation of a highly ordered organosilicate nanohybrid with 54 cages ; # Attachment 'MeO-octosilicate.cif' data_MeO-octosilicate _database_code_depnum_ccdc_archive 'CCDC 762227' #TrackingRef 'MeO-octosilicate.cif' _audit_creation_date 2009-12-17 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M CC _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 x+1/2,y+1/2,z x+1/2,-y+1/2,z+1/2 _cell_length_a 10.6548 _cell_length_b 10.7208 _cell_length_c 21.4470 _cell_angle_alpha 90.0000 _cell_angle_beta 128.4470 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C -1.539 0.304 -0.696 0.05000 Uiso 1.00 C2 C -0.344 0.068 0.282 0.05000 Uiso 1.00 C3 C -1.749 -0.079 -0.787 0.05000 Uiso 1.00 C4 C -3.015 0.203 -1.800 0.05000 Uiso 1.00 O1 O -2.652 0.025 -1.454 0.02000 Uiso 1.00 O2 O -1.210 0.063 -0.412 0.02000 Uiso 1.00 O3 O -0.452 0.164 0.091 0.02000 Uiso 1.00 O4 O -1.845 0.227 -0.910 0.02000 Uiso 1.00 O5 O -0.607 0.154 -0.069 0.02000 Uiso 1.00 O6 O -2.130 0.267 -1.062 0.02000 Uiso 1.00 O7 O -2.891 0.109 -1.603 0.02000 Uiso 1.00 O8 O -1.421 0.003 -0.573 0.02000 Uiso 1.00 O9 O -1.554 0.315 -0.768 0.02000 Uiso 1.00 O10 O -1.170 0.158 -0.512 0.02000 Uiso 1.00 O11 O -0.492 0.073 0.197 0.02000 Uiso 1.00 O12 O -2.954 -0.064 -1.533 0.02000 Uiso 1.00 O13 O -1.646 -0.139 -0.707 0.02000 Uiso 1.00 O14 O -2.107 0.080 -0.972 0.02000 Uiso 1.00 O15 O -2.918 0.255 -1.718 0.02000 Uiso 1.00 O16 O -0.384 0.330 0.020 0.02000 Uiso 1.00 O17 O -1.742 -0.044 -1.162 0.02000 Uiso 1.00 O18 O -0.835 -0.439 -0.340 0.02000 Uiso 1.00 Si1 Si -0.848 -0.059 -0.018 0.01000 Uiso 1.00 Si2 Si -2.229 -0.034 -0.993 0.01000 Uiso 1.00 Si3 Si -1.008 -0.159 -0.494 0.01000 Uiso 1.00 Si4 Si -2.526 -0.247 -1.490 0.01000 Uiso 1.00 Si5 Si -1.736 0.351 -0.858 0.01000 Uiso 1.00 Si6 Si -0.482 0.040 0.124 0.01000 Uiso 1.00 Si7 Si -1.603 -0.062 -0.628 0.01000 Uiso 1.00 Si8 Si -2.800 0.161 -1.637 0.01000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 O9 1.455 . S C2 O11 1.496 . S C3 O13 1.490 . S C4 O15 1.487 . S O1 Si1 1.680 2_353 S O1 Si6 1.671 2_353 S O2 Si2 1.650 2_655 S O2 Si5 1.633 4 S O3 Si6 1.628 . S O3 Si4 1.652 2_756 S O4 Si5 1.658 . S O4 Si3 1.704 2_454 S O5 Si4 1.670 2_756 S O5 Si7 1.627 2_655 S O6 Si3 1.673 2_454 S O6 Si8 1.685 4 S O7 Si8 1.631 . S O7 Si1 1.669 2_353 S O8 Si7 1.671 . S O8 Si2 1.696 2_655 S O10 Si2 1.626 2_655 S O10 Si4 1.649 3_656 S O11 Si6 1.672 . S O12 Si1 1.631 2_353 S O12 Si3 1.635 1_354 S O13 Si7 1.672 . S O14 Si2 1.630 . S O14 Si3 1.633 2_454 S O15 Si8 1.702 . S O16 Si1 1.618 3 S O16 Si4 1.647 2_756 S O17 Si7 1.635 2_554 S O17 Si8 1.628 2_655 S O18 Si5 1.632 2_655 S O18 Si6 1.649 4_444 S Si1 O1 1.680 2_756 S Si1 O7 1.669 2_756 S Si1 O12 1.631 2_756 S Si1 O16 1.618 3_445 S Si2 O2 1.650 2_454 S Si2 O8 1.696 2_454 S Si2 O10 1.626 2_454 S Si3 O4 1.704 2_655 S Si3 O6 1.673 2_655 S Si3 O12 1.635 1_756 S Si3 O14 1.633 2_655 S Si4 O3 1.652 2_353 S Si4 O5 1.670 2_353 S Si4 O10 1.649 3_344 S Si4 O16 1.647 2_353 S Si5 O2 1.633 4_454 S Si5 O18 1.632 2_454 S Si5 O9 1.726 . S Si6 O1 1.671 2_756 S Si6 O18 1.649 4_545 S Si7 O5 1.627 2_454 S Si7 O17 1.635 2 S Si8 O6 1.685 4_454 S Si8 O17 1.628 2_454 S