# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2009


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Takuji Ikeda'

_publ_contact_author_name        'Takuji Ikeda'
_publ_contact_author_email       TAKUJI-IKEDA@AIST.GO.JP

_publ_section_title              
;
Synthesis and crystal structure of layered silicates
PLS-3 and PLS-4 as a topotactic zeolite precursor
;

# Attachment 'CIF_files.doc'

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 724278'

_pd_phase_name                   PLS-3'
_cell_length_a                   13.9873(13)
_cell_length_b                   7.41528(52)
_cell_length_c                   23.3232(54)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n n m'
_symmetry_Int_Tables_number      58

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Si1 1.0 0 0 0.1731(9) Biso 1.500 Si
Si2 1.0 0.9997(42) 0.2937(14) 0.26746(56) Biso 1.500 Si
Si3 1.0 0.2030(12) 0.9901(44) 0.11258(56) Biso 1.500 Si
Si4 1.0 0.2065(28) 0.1996(27) 0.3072(11) Biso 1.500 Si
Si5 1.0 0.7974(31) 0.2089(33) 0.6861(12) Biso 1.500 Si
O1 1.0 0 0.50000 0.25000 Biso 2.500 O
O2 1.0 0 0.1781(29) 0.2109(13) Biso 2.500 O
O3 1.0 0.0912(21) -0.0044(95) 0.1336(12) Biso 2.500 O
O4 1.0 0.7732(17) 0.004(9) 0.6749(11) Biso 2.500 O
O5 1.0 0.2078(17) 0.9742(54) 0.04140(87) Biso 2.500 OH
O6 1.0 0.2532(57) 0.243(7) 0.2468(35) Biso 2.500 O
O7 1.0 0.2563(36) 0.170(7) 0.1367(24) Biso 2.500 O
O8 1.0 0.747(5) 0.1825(71) 0.8553(24) Biso 2.500 O
O9 1.0 0.096(5) 0.2411(73) 0.3018(27) Biso 2.500 O
O10 1.0 0.9104(55) 0.2449(73) 0.6909(22) Biso 2.500 O
N 0.500 0.506(43) 0.282(37) 0 Biso 8.500 N
C1 0.500 0.486(25) 0.170(13) 0.0503(59) Biso 8.500 CE
C2 0.250 0.45(2) 0.45(4) 0.008(31) Biso 8.500 CE
C3 0.250 0.470(19) 0.525(48) 0.0682(81) Biso 8.500 CH
C4 0.500 0.517(14) 0.973(29) 0.9497(29) Biso 8.500 CH
C5 0.250 0.606(21) 0.329(38) 0.003(89) Biso 8.500 CE
C6 0.250 0.624(14) 0.468(32) 0.050(8) Biso 8.500 CH
WO1 1.0 0.099(2) 0.4349(46) 0.0211(16) Biso 3.500 WO
WO2 0.587 0.5234(68) 0.8441(69) 0.4049(19) Biso 3.500 WO
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_2
_database_code_depnum_ccdc_archive 'CCDC 724279'

_pd_phase_name                   PLS-4'
_cell_length_a                   13.9766(18)
_cell_length_b                   7.37483(72)
_cell_length_c                   22.1964(45)
_cell_angle_alpha                90
_cell_angle_beta                 89.804(16)
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Si1 1.0 0.2549(42) 0.2301(35) 0.2675(13) Biso 0.6000 Si
Si2 1.0 0.0534(36) 0.146(6) 0.3047(19) Biso 0.6000 Si
Si3 1.0 0.0512(27) -0.0532(64) 0.112(2) Biso 0.6000 Si
Si4 1.0 0.2518(42) -0.0563(48) 0.1688(11) Biso 0.6000 Si
Si5 1.0 0.2529(48) 0.6396(39) 0.2763(14) Biso 0.6000 Si
Si6 1.0 0.5488(37) 0.2258(67) 0.186(2) Biso 0.6000 Si
Si2b 1.0 0.5451(34) 0.8673(55) 0.6874(18) Biso 0.6000 Si
Si3b 1.0 0.5530(29) 0.0788(56) 0.8931(19) Biso 0.6000 Si
Si6b 1.0 0.0467(34) 0.7598(48) 0.8176(19) Biso 0.6000 Si
O1 1.0 0.6586(64) 0.178(14) 0.1849(35) Biso 0.8000 O
O2 1.0 0.2551(69) 0.4385(84) 0.2572(16) Biso 0.8000 O
O3 1.0 0.2543(79) 0.7649(77) 0.2156(23) Biso 0.8000 O
O4 1.0 0.0039(62) 0.143(11) 0.125(3) Biso 0.8000 O
O5 1.0 0.0369(58) -0.051(13) 0.3248(35) Biso 0.8000 O
O6 1.0 0.006(7) 0.181(14) 0.2439(38) Biso 0.8000 O
O7 1.0 0.1555(47) -0.052(14) 0.1358(29) Biso 0.8000 O
O8 1.0 0.0544(52) -0.088(11) 0.0421(29) Biso 0.8000 OH
O9 1.0 0.1619(63) 0.178(13) 0.2997(35) Biso 0.8000 O
O10 1.0 0.2633(61) 0.1283(75) 0.206(2) Biso 0.8000 O
O11 1.0 0.0098(51) 0.287(9) 0.354(3) Biso 0.8000 O
O1b 1.0 0.1588(61) 0.819(14) 0.8160(39) Biso 0.8000 O
O4b 1.0 0.5049(58) 0.892(11) 0.8664(33) Biso 0.8000 O
O5b 1.0 0.5336(54) 0.071(13) 0.6731(34) Biso 0.8000 O
O6b 1.0 0.497(7) 0.821(14) 0.7481(35) Biso 0.8000 O
O7b 1.0 0.6674(44) 0.075(10) 0.8786(28) Biso 0.8000 O
O8b 1.0 0.5385(53) 0.090(11) 0.9655(33) Biso 0.8000 OH
O9b 1.0 0.6583(56) 0.821(14) 0.6904(39) Biso 0.8000 O
O11b 1.0 0.4961(56) 0.756(11) 0.637(3) Biso 0.8000 O
N 0.813 0.774(52) 0.504(9) -0.0011(57) Biso 4.5000 N
C1 0.813 0.2832(73) 0.07(2) 0.553(4) Biso 4.5000 CH
C2 0.813 0.740(13) 0.583(14) 0.0540(35) Biso 4.5000 CH
C3 0.813 0.765(11) 0.313(12) 0.0031(38) Biso 4.5000 CH
C4 0.813 0.8785(61) 0.552(18) -0.0116(45) Biso 4.5000 CH
C5 0.813 0.218(7) 0.028(14) 0.6039(34) Biso 4.5000 CH
C6 0.813 0.7412(13) 0.780(12) 0.0420(36) Biso 4.5000 CH
OH 0.813 0.7266(72) 0.992(10) -0.0009(28) Biso 4.5000 H