#********************************************************************************* # # Crystallographic Information File for ITQ-39 (Polymorph B) # # Reference : # Wilhammar, T., Sun, J., Wan, W., Oleynikov, P., Zhang, D., Zou, X., Moliner, M., Gonzalez, J., Martinez, C., Rey, F. and Corma, A. # Nature Chemistry, 4, 188-194, (2012) # # # 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-39_(Polymorph_B) _chemical_name_systematic 'ITQ-39 (Polymorph B)' _cell_length_a 24.09 _cell_length_b 12.46 _cell_length_c 14.18 _cell_angle_alpha 72.6 _cell_angle_beta 123.21 _cell_angle_gamma 90.099 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P -1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _space_group.IT_number 2 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 0.05118 0.48326 0.9145 1 1 Si2 Si 0.07319 0.70988 0.79603 1 1 Si3 Si 0.05947 0.85844 0.92047 1 1 Si4 Si 0.15689 0.80894 0.70377 1 1 Si5 Si 0.07623 0.89553 0.42636 1 1 Si6 Si 0.16663 0.85646 0.348 1 1 Si7 Si 0.10282 0.72813 0.18025 1 1 Si8 Si 0.09075 1.108 0.16712 1 1 Si9 Si 0.31002 0.85386 0.56541 1 1 Si10 Si 0.3027 0.71423 0.78155 1 1 Si11 Si 0.39438 0.47975 0.92048 1 1 Si12 Si 0.49165 0.50968 0.83338 1 1 Si13 Si 0.45564 0.75677 0.66264 1 1 Si14 Si 0.4895 0.89243 0.832 1 1 Si15 Si 0.39313 0.8653 0.91188 1 1 Si16 Si 0.47573 0.88864 0.47043 1 0.5 Si17 Si 0.47226 1.13265 0.45903 1 0.5 Si18 Si 0.45463 1.14039 0.6528 1 1 Si19 Si 0.48513 1.27015 0.82368 1 1 Si20 Si 0.38994 1.24312 0.90482 1 1 Si21 Si 0.29893 1.10006 0.77693 1 1 Si22 Si 0.30986 1.10878 0.56522 1 1 Si23 Si 0.16424 1.24187 0.33952 1 1 Si24 Si 0.09989 1.48883 0.16625 1 1 Si25 Si 0.07223 1.14469 0.41639 1 1 Si26 Si 0.15326 1.0579 0.69428 1 1 Si27 Si 0.06962 1.09798 0.78603 1 1 Si28 Si 0.04616 1.24188 0.90564 1 1 O1 O 0.07172 0.35825 0.92009 2 1 O2 O 0.07004 0.57673 0.83631 2 1 O3 O 0.00294 0.77993 0.67198 2 1 O4 O 0.08731 0.75881 0.89795 2 1 O5 O 0.0813 0.97473 0.87854 2 1 O6 O 0.13344 0.72279 0.77851 2 1 O7 O 0.16869 0.92066 0.74049 2 1 O8 O 0.22562 0.74717 0.73433 2 1 O9 O 0.09866 0.8455 0.56278 2 1 O10 O 0.00265 0.87313 0.33934 2 1 O11 O 0.13009 0.83385 0.41634 2 1 O12 O 0.16076 0.75619 0.29532 2 1 O13 O 0.08991 0.82082 0.06072 2 1 O14 O 0.03478 0.73409 0.1749 2 1 O15 O 0.12594 0.60205 0.19154 2 1 O16 O 0.12941 0.97675 0.2383 2 1 O17 O 0.07519 1.14789 0.03538 2 1 O18 O 0.02131 1.12133 0.1561 2 1 O19 O 0.13707 1.18631 0.23761 2 1 O20 O 0.24432 0.8591 0.4385 2 1 O21 O 0.31072 0.97727 0.5773 2 1 O22 O 0.37638 0.81261 0.57467 2 1 O23 O 0.30975 0.76227 0.67163 2 1 O24 O 0.35028 0.7671 0.88251 2 1 O25 O 0.32667 0.577 0.8394 2 1 O26 O 0.37413 0.3568 0.92341 2 1 O27 O 0.43645 0.50396 0.86296 2 1 O28 O 0.50271 0.39569 0.8102 2 1 O29 O 0.56178 0.51914 0.9452 2 1 O30 O 0.46628 0.61975 0.71521 2 1 O31 O 0.49094 0.80299 0.77225 2 1 O32 O 0.55563 0.85354 0.96758 2 1 O33 O 0.42358 0.89619 0.83335 2 1 O34 O 0.34348 0.97702 0.87772 2 1 O35 O 0.48824 0.79175 0.58803 2 1 O36 O 0.3965 0.91983 0.36407 2 0.5 O37 O 0.5 1 0.5 2 1 O38 O 0.39298 1.1655 0.35262 2 0.5 O39 O 0.4829 1.15979 0.571 2 1 O40 O 0.37468 1.14689 0.57002 2 1 O41 O 0.49012 1.01665 0.7572 2 1 O42 O 0.47037 1.23719 0.71222 2 1 O43 O 0.54689 1.17816 0.94761 2 1 O44 O 0.41865 1.27161 0.82361 2 1 O45 O 0.32162 1.19617 0.83788 2 1 O46 O 0.22048 1.10301 0.72012 2 1 O47 O 0.31164 1.12724 0.67361 2 1 O48 O 0.24294 1.18836 0.43999 2 1 O49 O 0.15395 1.37799 0.27938 2 1 O50 O 0.02837 1.48764 0.14771 2 1 O51 O 0.09244 1.48625 0.04791 2 1 O52 O 0.12306 1.21678 0.39915 2 1 O53 O 0.07415 1.03075 0.38727 2 1 O54 O 0.09512 1.10909 0.55275 2 1 O55 O 0.12818 1.09895 0.76405 2 1 O56 O 0.07315 1.19443 0.84167 2 1 H1 H 0.39283 0.93894 0.29433 2 0.5 H2 H 0.38935 1.18855 0.28227 2 0.5 # End of data for ITQ-39_(Polymorph_B)