#********************************************************************************* # # Crystallographic Information File for ITQ-39 (Polymorph A) # # 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_A) _chemical_name_systematic 'ITQ-39 (Polymorph A)' _cell_length_a 24.15 _cell_length_b 12.48 _cell_length_c 26.98 _cell_angle_alpha 90 _cell_angle_beta 125.14 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 1 2/c 1' _symmetry_space_group_name_H-M 'P 1 2/c 1' _symmetry_space_group_name_Hall '-P 2yc' _space_group.IT_number 13 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 0.04888 0.45744 0.45511 1 1 Si2 Si 0.07255 0.64148 0.39523 1 1 Si3 Si 0.05942 0.8297 0.46008 1 1 Si4 Si 0.15628 0.70958 0.34884 1 1 Si5 Si 0.07405 0.71474 0.20819 1 1 Si6 Si 0.16719 0.6492 0.1706 1 1 Si7 Si 0.09977 0.45901 0.0851 1 1 Si8 Si 0.08921 0.83744 0.08284 1 1 Si9 Si 0.31201 0.7066 0.28466 1 1 Si10 Si 0.30257 0.6413 0.39148 1 1 Si11 Si 0.39394 0.45324 0.45935 1 1 Si12 Si 0.48962 0.45377 0.4153 1 1 Si13 Si 0.45647 0.64295 0.33001 1 1 Si14 Si 0.48953 0.83281 0.41588 1 1 Si15 Si 0.39316 0.8338 0.45595 1 1 Si16 Si 0.47381 0.71006 0.23241 1 0.5 Si17 Si 0.47427 0.9507 0.23092 1 0.5 Si18 Si 0.45167 0.02324 0.32635 1 1 Si19 Si 0.48496 0.21243 0.4115 1 1 Si20 Si 0.38967 0.21285 0.45219 1 1 Si21 Si 0.29828 0.02589 0.38749 1 1 Si22 Si 0.30674 0.96025 0.28029 1 1 Si23 Si 0.1633 0.02738 0.17184 1 1 Si24 Si 0.10346 0.21689 0.09168 1 1 Si25 Si 0.07473 0.95805 0.2115 1 1 Si26 Si 0.15469 0.95289 0.35087 1 1 Si27 Si 0.06972 0.02655 0.39529 1 1 Si28 Si 0.04515 0.21384 0.45189 1 1 O1 O 0.07087 0.33479 0.45978 2 1 O2 O 0.07279 0.52476 0.42001 2 1 O3 O 0 0.6642 0.33401 2 1 O4 O 0.08904 0.72999 0.4449 2 1 O5 O 0.07891 0.93899 0.44266 2 1 O6 O 0.12941 0.64457 0.38224 2 1 O7 O 0.1708 0.8307 0.37268 2 1 O8 O 0.22428 0.65644 0.36363 2 1 O9 O 0.09946 0.70815 0.27744 2 1 O10 O 0.07204 0.83748 0.18995 2 1 O11 O 0.12537 0.65032 0.19978 2 1 O12 O 0.15572 0.53652 0.13755 2 1 O13 O 0.0316 0.46506 0.08174 2 1 O14 O 0.12806 0.33865 0.10017 2 1 O15 O 0.08445 0.49444 0.02157 2 1 O16 O 0.14134 0.74318 0.12178 2 1 O17 O 0.12215 0.95005 0.11428 2 1 O18 O 0.07278 0.83705 0.01645 2 1 O19 O 0.02122 0.81956 0.0788 2 1 O20 O 0.24579 0.66674 0.22203 2 1 O21 O 0.37735 0.67035 0.28735 2 1 O22 O 0.31178 0.83373 0.29035 2 1 O23 O 0.31451 0.65109 0.33928 2 1 O24 O 0.34694 0.7304 0.44204 2 1 O25 O 0.32673 0.52498 0.42198 2 1 O26 O 0.37325 0.33223 0.46161 2 1 O27 O 0.43143 0.45601 0.42633 2 1 O28 O 0.50252 0.33276 0.40422 2 1 O29 O 0.55789 0.50135 0.47327 2 1 O30 O 0.46699 0.52468 0.35702 2 1 O31 O 0.48664 0.64948 0.2906 2 1 O32 O 0.49371 0.72755 0.38435 2 1 O33 O 0.48618 0.93623 0.37936 2 1 O34 O 0.55621 0.84068 0.48369 2 1 O35 O 0.42434 0.82781 0.41735 2 1 O36 O 0.34675 0.93837 0.43712 2 1 O37 O 0.39437 0.7096 0.17965 2 0.5 O38 O 0.5 0.83043 0.25 2 1 O39 O 0.39675 0.95111 0.17368 2 0.5 O40 O 0.48069 0.01154 0.28626 2 1 O41 O 0.37162 0.00372 0.2843 2 1 O42 O 0.4684 0.14094 0.35523 2 1 O43 O 0.54718 0.1621 0.47333 2 1 O44 O 0.41929 0.21553 0.41236 2 1 O45 O 0.3217 0.14291 0.41738 2 1 O46 O 0.2217 0.00814 0.36469 2 1 O47 O 0.30346 0.01883 0.33121 2 1 O48 O 0.24006 0.98851 0.21494 2 1 O49 O 0.16046 0.14682 0.1484 2 1 O50 O 0.03576 0.21196 0.08927 2 1 O51 O 0.08991 0.16965 0.03064 2 1 O52 O 0.12874 0.02502 0.20769 2 1 O53 O 0.09652 0.9574 0.27978 2 1 O54 O 0.12969 0.01447 0.38668 2 1 O55 O -0.00147 0.01101 0.33151 2 1 O56 O 0.07247 0.14434 0.42026 2 1 H1 H 0.38979 0.69945 0.1441 2 0.5 H2 H 0.39649 0.96481 0.14072 2 0.5 # End of data for ITQ-39_(Polymorph_A)