#********************************************************************************* # # Crystallographic Information File for ITQ-13 # # Reference : # Corma, A., Puche, M., Rey, F., Sankar, G. and Teat, S.J. # Angew. Chem. Int. Ed., 42, 1156-1159, (2003) # # # CIF downloaded from the IZA-SC Database of Zeolite Structures # Ch. Baerlocher and L.B. McCusker, # Database of Zeolite Structures: http://www.iza-structure.org/databases/ # #********************************************************************************** data_ITQ-13 _chemical_name_systematic 'ITQ-13' _cell_length_a 12.525 _cell_length_b 11.391 _cell_length_c 22.053 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'A m m 2' _symmetry_space_group_name_H-M 'A m m 2' _symmetry_space_group_name_Hall 'A 2 -2' _space_group.IT_number 38 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Si1 Si -0.5 0.362 0.85983 1.17 1 Si2 Si -0.1211 0.3668 0.71695 1.74 1 Si3 Si -0.308 0.2481 0.65152 1.71 1 Si4 Si -0.5 0.3612 0.72121 1.27 1 Si5 Si -0.1215 0.3673 0.85519 1.22 1 Si6 Si -0.3063 0.28 0.40547 2.06 1 Si7 Si -0.3789 0.3654 0.53118 1.97 1 Si8 Si -0.3744 0.5 0.18498 1.45 1 Si9 Si -0.374 0.5 0.32722 1.93 1 O1 O -0.3177 0.3857 0.3549 2.83 1 O2 O -0.3632 0.5 0.553 2.13 1 O3 O -0.3114 0.3378 0.4708 2.91 1 O4 O -0.3979 0.3132 0.6891 3.68 1 O5 O -0.1503 0.5 0.873 1.49 1 O6 O 0 0.3346 0.8724 1.23 1 O7 O -0.3159 0.2876 0.5818 3.47 1 O8 O -0.1917 0.2821 0.6731 2.87 1 O9 O -0.3204 0.1104 0.6531 3.47 1 O10 O -0.1526 0.3364 0.7858 1.61 1 O11 O -0.5 0.3252 0.5327 3.71 1 O12 O -0.1919 0.2211 0.3964 2.27 1 O13 O -0.5 0.5 0.864 2.29 1 O14 O 0 0.3289 0.6996 2.45 1 O15 O -0.6038 0.3132 0.8922 3.4 1 O16 O -0.3573 0.5 0.2525 2.29 1 O17 O -0.5 0.5 0.7174 2.84 1 O18 O -0.5 0.3203 0.7903 2.16 1 O19 O -0.1501 0.5 0.6985 1.71 1 O20 O -0.5 0.5 0.1715 2.84 1 O21 O -0.5 0.5 0.3394 2.29 1 F1 F 0 0 0.2861 1.89 1 F2 F -0.446 0.439 0.472 5.68 0.25 N1 N 0 0.5 0.4922 3.63 1 C1 C 0.054 0.517 0.429 3.79 0.25 H1A H 0.112 0.4587 0.4239 4.58 0.25 H1B H 0.0859 0.5964 0.4266 4.58 0.25 C2 C -0.0307 0.501 0.3774 4.58 0.5 H2A H -0.0758 0.4316 0.3854 5.45 0.25 H2B H -0.0774 0.5713 0.3749 5.45 0.25 C3 C 0.034 0.485 0.3159 4.18 0.25 H3A H 0.0714 0.4081 0.316 4.97 0.25 H3B H 0.0887 0.5476 0.312 4.97 0.25 C4 C -0.045 0.491 0.2621 3.79 0.25 H4A H -0.0951 0.4242 0.2643 4.5 0.25 H4B H -0.0865 0.5647 0.2644 4.5 0.25 C5 C 0.018 0.487 0.201 3.39 0.25 H5A H 0.0811 0.539 0.2034 4.11 0.25 H5B H 0.0438 0.4057 0.1936 4.11 0.25 C6 C -0.0545 0.526 0.1486 3.71 0.25 H6A H -0.0694 0.6106 0.1522 4.42 0.25 H6B H -0.1233 0.483 0.151 4.42 0.25 N2 N 0 0.5 0.0864 4.74 1 C11 C 0.083 0.544 0.5412 4.97 0.25 H11A H 0.094 0.6287 0.5364 7.42 0.25 H11B H 0.1507 0.5028 0.5357 7.42 0.5 H11C H 0.0548 0.528 0.5818 7.42 0.25 C12 C -0.014 0.3647 0.503 2.76 0.25 H12A H -0.0648 0.333 0.4733 4.18 0.25 H12B H -0.0416 0.3513 0.544 4.18 0.25 H12C H 0.0549 0.3254 0.4984 4.18 0.25 C13 C -0.1085 0.561 0.505 3.55 0.25 H13A H -0.1614 0.535 0.4753 5.29 0.25 H13B H -0.0997 0.6462 0.5025 5.29 0.25 H13C H -0.1329 0.5398 0.546 5.29 0.25 C21 C -0.08 0.536 0.0352 5.92 0.25 H21A H -0.0487 0.5183 -0.0045 8.84 0.25 H21B H -0.0947 0.6205 0.0379 8.84 0.25 H21C H -0.1468 0.4923 0.04 8.84 0.25 C22 C 0.023 0.3671 0.0813 3.32 0.25 H22A H 0.0753 0.3443 0.1122 5.05 0.25 H22B H 0.052 0.3497 0.0409 5.05 0.25 H22C H -0.0431 0.3229 0.0874 5.05 0.25 C23 C 0.1033 0.572 0.0799 5.76 0.25 H23A H 0.153 0.5502 0.1124 8.61 0.25 H23B H 0.0867 0.6557 0.0827 8.61 0.25 H23C H 0.1361 0.5552 0.0405 8.61 0.25 O1W O -0.3793 0.1351 0.5421 3.32 0.5 # End of data for ITQ-13