#------------------------------------------------------------------------------ #$Date: 2017-01-17 19:09:06 +0200 (Tue, 17 Jan 2017) $ #$Revision: 1677 $ #$URL: svn://localhost/tcod/cif/20/00/20/20002047.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_20002047 loop_ _publ_author_name 'Lewis, Dewi W.' 'Ruiz-Salvador, A. Rabdel' 'G\'omez, Ariel' 'Rodriguez-Albelo, L. Marleny' 'Coudert, Fran\,cois-Xavier' 'Slater, Ben' 'Cheetham, Anthony K.' 'Mellot-Draznieks, Caroline' _publ_section_title ; Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 2272 _journal_paper_doi 10.1039/b912997a _journal_volume 11 _journal_year 2009 _chemical_formula_sum 'C6 H6 N4 Zn' _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _audit_creation_date 2008-03-16 _audit_creation_method 'Materials Studio' _cell_angle_alpha 45.7259 _cell_angle_beta 46.0890 _cell_angle_gamma 83.9870 _cell_formula_units_Z 8 _cell_length_a 18.8838 _cell_length_b 18.9879 _cell_length_c 26.3157 _cell_volume 3297.571 _cod_data_source_file atn_model.cif _cod_data_source_block ATN_model _cod_original_sg_symbol_Hall P1 _cod_original_sg_symbol_H-M P1 _tcod_database_code 20002047 loop_ _symmetry_equiv_pos_as_xyz x,y,z 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 Zn1 Zn 0.64195 0.40173 0.76385 0.00000 Uiso 1.00 Zn2 Zn 0.16639 0.74373 0.66131 0.00000 Uiso 1.00 C3 C 0.74688 0.34050 0.65705 0.00000 Uiso 1.00 N4 N 0.64001 0.31475 0.74511 0.00000 Uiso 1.00 C5 C 0.51847 0.20845 0.82971 0.00000 Uiso 1.00 H6 H 0.85669 0.41902 0.57692 0.00000 Uiso 1.00 H7 H 0.49139 0.09720 0.82971 0.00000 Uiso 1.00 C8 C 0.22441 0.63221 0.77197 0.00000 Uiso 1.00 N9 N 0.27082 0.71568 0.66538 0.00000 Uiso 1.00 C10 C 0.41581 0.79854 0.54670 0.00000 Uiso 1.00 H11 H 0.11445 0.55417 0.87990 0.00000 Uiso 1.00 H12 H 0.55400 0.80165 0.52344 0.00000 Uiso 1.00 C13 C 0.49029 0.49031 0.80189 0.00000 Uiso 1.00 N14 N 0.43562 0.52425 0.78382 0.00000 Uiso 1.00 N15 N 0.54090 0.45300 0.76666 0.00000 Uiso 1.00 C16 C 0.45215 0.50714 0.73433 0.00000 Uiso 1.00 C17 C 0.51730 0.46420 0.72313 0.00000 Uiso 1.00 H18 H 0.49336 0.49295 0.83996 0.00000 Uiso 1.00 H19 H 0.54829 0.44072 0.68816 0.00000 Uiso 1.00 H20 H 0.41678 0.52699 0.71099 0.00000 Uiso 1.00 C21 C 0.60405 0.94006 0.89267 0.00000 Uiso 1.00 N22 N 0.73728 0.05255 0.74997 0.00000 Uiso 1.00 N23 N 0.58813 0.83788 0.97233 0.00000 Uiso 1.00 C24 C 0.81126 0.02017 0.73766 0.00000 Uiso 1.00 C25 C 0.71984 0.88850 0.87399 0.00000 Uiso 1.00 H26 H 0.52003 0.93338 0.93787 0.00000 Uiso 1.00 H27 H 0.73781 0.82746 0.90858 0.00000 Uiso 1.00 H28 H 0.92238 0.09304 0.63395 0.00000 Uiso 1.00 C29 C 0.53806 0.86994 0.62867 0.00000 Uiso 1.00 N30 N 0.43269 0.72522 0.76154 0.00000 Uiso 1.00 N31 N 0.57956 0.94499 0.61367 0.00000 Uiso 1.00 C32 C 0.40520 0.70669 0.83612 0.00000 Uiso 1.00 C33 C 0.49519 0.84140 0.74549 0.00000 Uiso 1.00 H34 H 0.58341 0.91985 0.54416 0.00000 Uiso 1.00 H35 H 0.50566 0.87159 0.76414 0.00000 Uiso 1.00 H36 H 0.32393 0.60023 0.94698 0.00000 Uiso 1.00 Zn37 Zn 0.40430 0.64374 0.19003 0.00000 Uiso 1.00 Zn38 Zn 0.74120 0.16251 0.43265 0.00000 Uiso 1.00 C39 C 0.34440 0.74875 0.25353 0.00000 Uiso 1.00 N40 N 0.31814 0.64226 0.29754 0.00000 Uiso 1.00 C41 C 0.20933 0.51904 0.44216 0.00000 Uiso 1.00 H42 H 0.42473 0.85966 0.14460 0.00000 Uiso 1.00 H43 H 0.09535 0.48904 0.58312 0.00000 Uiso 1.00 C44 C 0.63752 0.22676 0.36741 0.00000 Uiso 1.00 N45 N 0.71870 0.27125 0.34653 0.00000 Uiso 1.00 C46 C 0.79958 0.41554 0.23952 0.00000 Uiso 1.00 H47 H 0.56155 0.11790 0.44516 0.00000 Uiso 1.00 H48 H 0.80261 0.55505 0.12165 0.00000 Uiso 1.00 C49 C 0.49039 0.48950 0.21806 0.00000 Uiso 1.00 N50 N 0.52262 0.43353 0.25864 0.00000 Uiso 1.00 N51 N 0.45079 0.53834 0.24172 0.00000 Uiso 1.00 C52 C 0.50183 0.44721 0.31181 0.00000 Uiso 1.00 C53 C 0.45856 0.51207 0.30079 0.00000 Uiso 1.00 H54 H 0.49564 0.49461 0.17199 0.00000 Uiso 1.00 H55 H 0.43284 0.54130 0.33006 0.00000 Uiso 1.00 H56 H 0.51968 0.41032 0.35259 0.00000 Uiso 1.00 C57 C 0.93741 0.59899 0.56701 0.00000 Uiso 1.00 N58 N 0.04944 0.73194 0.46433 0.00000 Uiso 1.00 N59 N 0.83605 0.58370 0.60451 0.00000 Uiso 1.00 C60 C 0.01750 0.80631 0.43437 0.00000 Uiso 1.00 C61 C 0.88663 0.71544 0.52034 0.00000 Uiso 1.00 H62 H 0.93042 0.51469 0.61300 0.00000 Uiso 1.00 H63 H 0.82609 0.73376 0.52818 0.00000 Uiso 1.00 H64 H 0.09011 0.91733 0.35417 0.00000 Uiso 1.00 C65 C 0.87314 0.54225 0.96031 0.00000 Uiso 1.00 N66 N 0.72884 0.43921 0.07598 0.00000 Uiso 1.00 N67 N 0.94901 0.58551 0.85742 0.00000 Uiso 1.00 C68 C 0.71149 0.41532 0.04486 0.00000 Uiso 1.00 C69 C 0.84654 0.50500 0.91084 0.00000 Uiso 1.00 H70 H 0.92208 0.58467 0.95166 0.00000 Uiso 1.00 H71 H 0.87779 0.51745 0.84996 0.00000 Uiso 1.00 H72 H 0.60558 0.33653 0.12005 0.00000 Uiso 1.00 Zn73 Zn 0.23438 0.80703 0.36246 0.00000 Uiso 1.00 Zn74 Zn 0.33096 0.57080 0.83520 0.00000 Uiso 1.00 N75 N 0.25987 0.70158 0.36052 0.00000 Uiso 1.00 C76 C 0.17369 0.55539 0.48069 0.00000 Uiso 1.00 H77 H 0.16723 0.41635 0.50568 0.00000 Uiso 1.00 N78 N 0.33023 0.65607 0.72910 0.00000 Uiso 1.00 C79 C 0.45223 0.76209 0.58566 0.00000 Uiso 1.00 H80 H 0.48126 0.87519 0.44499 0.00000 Uiso 1.00 C81 C 0.19341 0.78552 0.51012 0.00000 Uiso 1.00 N82 N 0.21237 0.74614 0.56334 0.00000 Uiso 1.00 N83 N 0.22866 0.76060 0.46279 0.00000 Uiso 1.00 C84 C 0.26248 0.69257 0.54924 0.00000 Uiso 1.00 C85 C 0.27301 0.70199 0.48717 0.00000 Uiso 1.00 H86 H 0.15463 0.83173 0.50581 0.00000 Uiso 1.00 H87 H 0.30839 0.67206 0.45848 0.00000 Uiso 1.00 H88 H 0.28657 0.65244 0.58411 0.00000 Uiso 1.00 C89 C 0.10463 0.43791 0.39672 0.00000 Uiso 1.00 N90 N 0.24901 0.54311 0.26377 0.00000 Uiso 1.00 N91 N 0.02838 0.39835 0.41168 0.00000 Uiso 1.00 C92 C 0.26605 0.57255 0.18908 0.00000 Uiso 1.00 C93 C 0.13082 0.48386 0.27971 0.00000 Uiso 1.00 H94 H 0.05573 0.39124 0.48137 0.00000 Uiso 1.00 H95 H 0.09956 0.47509 0.26095 0.00000 Uiso 1.00 H96 H 0.37195 0.65418 0.07812 0.00000 Uiso 1.00 C97 C 0.37601 0.03918 0.45694 0.00000 Uiso 1.00 N98 N 0.24341 0.92879 0.55800 0.00000 Uiso 1.00 N99 N 0.39215 0.14057 0.41913 0.00000 Uiso 1.00 C100 C 0.17015 0.96177 0.58662 0.00000 Uiso 1.00 C101 C 0.26138 0.09173 0.50136 0.00000 Uiso 1.00 H102 H 0.45928 0.04479 0.41252 0.00000 Uiso 1.00 H103 H 0.24392 0.15278 0.49273 0.00000 Uiso 1.00 H104 H 0.05958 0.89037 0.66553 0.00000 Uiso 1.00 Zn105 Zn 0.81049 0.23716 0.59327 0.00000 Uiso 1.00 Zn106 Zn 0.57472 0.33335 0.26082 0.00000 Uiso 1.00 N107 N 0.70158 0.25805 0.67950 0.00000 Uiso 1.00 C108 C 0.55619 0.17369 0.78954 0.00000 Uiso 1.00 H109 H 0.41597 0.16740 0.90974 0.00000 Uiso 1.00 N110 N 0.66084 0.33305 0.28122 0.00000 Uiso 1.00 C111 C 0.76414 0.45340 0.19954 0.00000 Uiso 1.00 H112 H 0.87425 0.47947 0.20126 0.00000 Uiso 1.00 C113 C 0.78627 0.19430 0.51063 0.00000 Uiso 1.00 N114 N 0.74437 0.21050 0.48054 0.00000 Uiso 1.00 N115 N 0.76306 0.23141 0.54574 0.00000 Uiso 1.00 C116 C 0.69096 0.26085 0.49783 0.00000 Uiso 1.00 C117 C 0.70292 0.27416 0.53718 0.00000 Uiso 1.00 H118 H 0.83315 0.15624 0.50684 0.00000 Uiso 1.00 H119 H 0.67366 0.31039 0.55955 0.00000 Uiso 1.00 H120 H 0.64923 0.28323 0.48071 0.00000 Uiso 1.00 C121 C 0.43386 0.10187 0.06412 0.00000 Uiso 1.00 N122 N 0.53728 0.24607 0.94853 0.00000 Uiso 1.00 N123 N 0.39231 0.02488 0.16648 0.00000 Uiso 1.00 C124 C 0.56328 0.26219 0.97910 0.00000 Uiso 1.00 C125 C 0.47438 0.12653 0.11276 0.00000 Uiso 1.00 H126 H 0.38990 0.05375 0.07315 0.00000 Uiso 1.00 H127 H 0.46340 0.09438 0.17322 0.00000 Uiso 1.00 H128 H 0.64293 0.36777 0.90375 0.00000 Uiso 1.00 C129 C 0.03650 0.37028 0.13295 0.00000 Uiso 1.00 N130 N 0.92593 0.23749 0.27532 0.00000 Uiso 1.00 N131 N 0.13855 0.38689 0.05296 0.00000 Uiso 1.00 C132 C 0.95951 0.16458 0.28698 0.00000 Uiso 1.00 C133 C 0.08996 0.25620 0.15062 0.00000 Uiso 1.00 H134 H 0.04179 0.45339 0.08834 0.00000 Uiso 1.00 H135 H 0.15138 0.23898 0.11560 0.00000 Uiso 1.00 H136 H 0.88818 0.05397 0.39032 0.00000 Uiso 1.00