data_ _chemical_name_mineral ZIF-7-II _cell_length_a 23.9479(56) _cell_length_b 21.3535(57) _cell_length_c 16.3493(39) _cell_angle_alpha 90.278(20) _cell_angle_beta 93.275(17) _cell_angle_gamma 108.412(14) _cell_volume 7917.3(34) _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1a C 0 0.5568387 1.219207 0.3320293 1 1.00(70) N1a N 0 0.5226712 1.204092 0.3952124 1 1.00(70) C2a C 0 0.4760377 1.148637 0.367482 1 1.00(70) C3a C 0 0.4275495 1.110769 0.405932 1 1.00(70) C4a C 0 0.3899448 1.057577 0.3625222 1 1.00(70) C5a C 0 0.4006617 1.04126 0.2819223 1 1.00(70) C7a C 0 0.4492775 1.078179 0.2441063 1 1.00(70) C6a C 0 0.4867275 1.132533 0.2874539 1 1.00(70) N3a N 0 0.5390703 1.17894 0.2656395 1 1.00(70) H1a H 0 0.5909497 1.255438 0.3336896 1 1.00(70) H3a H 0 0.4204935 1.120924 0.458879 1 1.00(70) H4a H 0 0.3565441 1.031325 0.3865947 1 1.00(70) H5a H 0 0.3740563 1.004791 0.2542975 1 1.00(70) H7a H 0 0.4568999 1.067248 0.1916445 1 1.00(70) C1b C 0 0.3742469 0.2259676 0.471441 1 1.00(70) N1b N 0 0.4260513 0.2450911 0.5142522 1 1.00(70) C2b C 0 0.4156845 0.2769875 0.5839736 1 1.00(70) C3b C 0 0.4524835 0.3063763 0.6506368 1 1.00(70) C4b C 0 0.4283927 0.3322256 0.7111621 1 1.00(70) C5b C 0 0.3679828 0.328172 0.7064543 1 1.00(70) C7b C 0 0.3311371 0.2980808 0.6409263 1 1.00(70) C6b C 0 0.3557112 0.272953 0.5791766 1 1.00(70) N3b N 0 0.3298136 0.2400006 0.5057948 1 1.00(70) H1b H 0 0.3690859 0.2042102 0.4208116 1 1.00(70) H3b H 0 0.4919673 0.3087968 0.654347 1 1.00(70) H4b H 0 0.4522363 0.3528557 0.7567019 1 1.00(70) H5b H 0 0.3532169 0.3464053 0.7487305 1 1.00(70) H7b H 0 0.2913298 0.2945755 0.6379783 1 1.00(70) C1c C 0 0.2173189 0.5507101 0.669993 1 1.00(70) N1c N 0 0.183513 0.5355437 0.7335484 1 1.00(70) C2c C 0 0.1376266 0.4790118 0.7069244 1 1.00(70) C3c C 0 0.08978209 0.440624 0.7461855 1 1.00(70) C4c C 0 0.05287065 0.3863945 0.7038158 1 1.00(70) C5c C 0 0.0636629 0.3695768 0.6234636 1 1.00(70) C7c C 0 0.1116591 0.4070334 0.5848538 1 1.00(70) C6c C 0 0.1483894 0.4624113 0.6271404 1 1.00(70) N3c N 0 0.2000041 0.5095567 0.6043559 1 1.00(70) H1c H 0 0.2508956 0.5875533 0.670917 1 1.00(70) H3c H 0 0.08268867 0.4511123 0.7989801 1 1.00(70) H4c H 0 0.01990647 0.3597585 0.7284493 1 1.00(70) H5c H 0 0.03753634 0.332399 0.5965544 1 1.00(70) H7c H 0 0.1193417 0.3957956 0.5325575 1 1.00(70) C1d C 0 0.03531065 0.5594503 0.805414 1 1.00(70) N1d N 0 0.08652744 0.5771544 0.8496645 1 1.00(70) C2d C 0 0.07581507 0.6090877 0.9191197 1 1.00(70) C3d C 0 0.1119673 0.6373487 0.9868124 1 1.00(70) C4d C 0 0.0876345 0.6635904 1.046683 1 1.00(70) C5d C 0 0.02759431 0.6610326 1.0403 1 1.00(70) C7d C 0 -0.008635639 0.6320583 0.9737368 1 1.00(70) C6d C 0 0.01621053 0.6065388 0.9126598 1 1.00(70) N3d N 0 -0.009079293 0.5744624 0.8385453 1 1.00(70) H1d H 0 0.03050867 0.5379897 0.7546335 1 1.00(70) H3d H 0 0.1511954 0.638786 0.9916156 1 1.00(70) H4d H 0 0.1110556 0.683486 1.092893 1 1.00(70) H5d H 0 0.01265001 0.6794902 1.082177 1 1.00(70) H7d H 0 -0.0482185 0.6295318 0.9696813 1 1.00(70) C1e C 0 0.8823763 0.878666 1.001528 1 1.00(70) N1e N 0 0.8482757 0.8643777 1.064842 1 1.00(70) C2e C 0 0.7997863 0.811197 1.036236 1 1.00(70) C3e C 0 0.7504814 0.7750046 1.074375 1 1.00(70) C4e C 0 0.7109231 0.723827 1.030002 1 1.00(70) C5e C 0 0.7204621 0.7078234 0.948723 1 1.00(70) C7e C 0 0.7698485 0.743035 0.911187 1 1.00(70) C6e C 0 0.8093102 0.7954031 0.9555358 1 1.00(70) N3e N 0 0.8628477 0.8397949 0.9342246 1 1.00(70) H1e H 0 0.9175914 0.9134417 1.003698 1 1.00(70) H3e H 0 0.7441727 0.7849462 1.127751 1 1.00(70) H4e H 0 0.6769459 0.6987623 1.053855 1 1.00(70) H5e H 0 0.6925378 0.6727517 0.9204522 1 1.00(70) H7e H 0 0.7766774 0.7322652 0.8582622 1 1.00(70) C1f C 0 0.698599 0.8863268 0.1351672 1 1.00(70) N1f N 0 0.751585 0.9154223 0.1722283 1 1.00(70) C2f C 0 0.7396471 0.9424014 0.2447734 1 1.00(70) C3f C 0 0.7767973 0.9775805 0.3080937 1 1.00(70) C4f C 0 0.751131 0.9959492 0.3729243 1 1.00(70) C5f C 0 0.6889925 0.9787726 0.3757815 1 1.00(70) C7f C 0 0.6519895 0.9429371 0.3135722 1 1.00(70) C6f C 0 0.6779518 0.9253396 0.2474861 1 1.00(70) N3f N 0 0.6522921 0.8893155 0.1758828 1 1.00(70) H1f H 0 0.693881 0.8652007 0.08417819 1 1.00(70) H3f H 0 0.8174914 0.9885966 0.3068498 1 1.00(70) H4f H 0 0.775071 1.020202 0.4163713 1 1.00(70) H5f H 0 0.673168 0.9922254 0.4208084 1 1.00(70) H7f H 0 0.6111998 0.9308516 0.315572 1 1.00(70) C1g C 0 -0.2068183 0.8420213 0.325884 1 1.00(70) N1g N 0 -0.1935921 0.8161307 0.3954133 1 1.00(70) C2g C 0 -0.1357018 0.8160656 0.3880832 1 1.00(70) C3g C 0 -0.0984266 0.7957973 0.4410187 1 1.00(70) C4g C 0 -0.04278603 0.8039148 0.4167704 1 1.00(70) C5g C 0 -0.02373919 0.8328622 0.3411012 1 1.00(70) C7g C 0 -0.06037083 0.8539892 0.2890245 1 1.00(70) C6g C 0 -0.1168784 0.8447776 0.3129196 1 1.00(70) N3g N 0 -0.1636167 0.8609595 0.2735699 1 1.00(70) H1g H 0 -0.2437181 0.8467313 0.3141793 1 1.00(70) H3g H 0 -0.1104929 0.7772225 0.4908782 1 1.00(70) H4g H 0 -0.01671302 0.7902374 0.450918 1 1.00(70) H5g H 0 0.01437423 0.8374707 0.3266564 1 1.00(70) H7g H 0 -0.04788746 0.8737312 0.2397846 1 1.00(70) C1h C 0 0.7710818 0.6355403 0.4874227 1 1.00(70) N1h N 0 0.7585961 0.6868386 0.5189342 1 1.00(70) C2h C 0 0.7249063 0.660897 0.5852439 1 1.00(70) C3h C 0 0.6999593 0.6904666 0.6413584 1 1.00(70) C4h C 0 0.6703912 0.6515395 0.7015889 1 1.00(70) C5h C 0 0.6662481 0.5839245 0.7071209 1 1.00(70) C7h C 0 0.6917886 0.5547177 0.6522404 1 1.00(70) C6h C 0 0.7208078 0.5937712 0.5906151 1 1.00(70) N3h N 0 0.7507763 0.5783626 0.5266023 1 1.00(70) H1h H 0 0.7925559 0.6390256 0.4410932 1 1.00(70) H3h H 0 0.7028515 0.734806 0.6384037 1 1.00(70) H4h H 0 0.6526658 0.6699561 0.7400501 1 1.00(70) H5h H 0 0.6457069 0.5590142 0.7488373 1 1.00(70) H7h H 0 0.6898206 0.5106088 0.6561574 1 1.00(70) C1i C 0 0.4719316 0.1742611 0.657678 1 1.00(70) N1i N 0 0.4858195 0.148674 0.7270649 1 1.00(70) C2i C 0 0.5432825 0.1476761 0.7181876 1 1.00(70) C3i C 0 0.5809056 0.1272283 0.7702941 1 1.00(70) C4i C 0 0.6359735 0.1343319 0.7444975 1 1.00(70) C5i C 0 0.6541247 0.1624499 0.6680897 1 1.00(70) C7i C 0 0.6171639 0.1837574 0.6168214 1 1.00(70) C6i C 0 0.5612163 0.1755655 0.6422931 1 1.00(70) N3i N 0 0.5143367 0.1921708 0.60406 1 1.00(70) H1i H 0 0.4351152 0.1794419 0.6469176 1 1.00(70) H3i H 0 0.5694323 0.1091947 0.8206248 1 1.00(70) H4i H 0 0.662253 0.120506 0.7780595 1 1.00(70) H5i H 0 0.6918671 0.1663789 0.6525917 1 1.00(70) H7i H 0 0.6290741 0.2029618 0.5670938 1 1.00(70) C1j C 0 0.4325444 0.9690118 0.8182072 1 1.00(70) N1j N 0 0.4227805 1.020105 0.8548 1 1.00(70) C2j C 0 0.3924549 0.9931631 0.9235268 1 1.00(70) C3j C 0 0.3712546 1.022092 0.9847833 1 1.00(70) C4j C 0 0.3444456 0.9821567 1.046026 1 1.00(70) C5j C 0 0.3393968 0.914138 1.047429 1 1.00(70) C7j C 0 0.3612521 0.8855352 0.9873582 1 1.00(70) C6j C 0 0.3874509 0.9256388 0.9247974 1 1.00(70) N3j N 0 0.413462 0.9110298 0.85599 1 1.00(70) H1j H 0 0.4514267 0.9731566 0.7694397 1 1.00(70) H3j H 0 0.3747727 1.066678 0.9845142 1 1.00(70) H4j H 0 0.3292626 1.000136 1.087962 1 1.00(70) H5j H 0 0.3208051 0.888541 1.089995 1 1.00(70) H7j H 0 0.358699 0.8411428 0.9884908 1 1.00(70) C1k C 0 0.1309387 0.504599 0.9959236 1 1.00(70) N1k N 0 0.1452704 0.4797687 1.065628 1 1.00(70) C2k C 0 0.2035378 0.4812721 1.057816 1 1.00(70) C3k C 0 0.2418646 0.462576 1.110664 1 1.00(70) C4k C 0 0.2975772 0.4720152 1.085865 1 1.00(70) C5k C 0 0.3156457 0.5007367 1.009722 1 1.00(70) C7k C 0 0.2779527 0.520308 0.957719 1 1.00(70) C6k C 0 0.2213896 0.5097573 0.9821822 1 1.00(70) N3k N 0 0.1737062 0.5242293 0.9430437 1 1.00(70) H1k H 0 0.09359347 0.5081586 0.9844729 1 1.00(70) H3k H 0 0.230435 0.4441595 1.160827 1 1.00(70) H4k H 0 0.324357 0.4594138 1.119946 1 1.00(70) H5k H 0 0.3538432 0.5062733 0.9949105 1 1.00(70) H7k H 0 0.2897794 0.5398978 0.9081611 1 1.00(70) C1m C 0 0.1081823 0.2997885 0.1589038 1 1.00(70) N1m N 0 0.09594164 0.3514311 0.1898525 1 1.00(70) C2m C 0 0.0616886 0.3259131 0.2557956 1 1.00(70) C3m C 0 0.0366783 0.3559496 0.3112959 1 1.00(70) C4m C 0 0.006470294 0.3173533 0.3713158 1 1.00(70) C5m C 0 0.001747324 0.2496028 0.3772514 1 1.00(70) C7m C 0 0.02734448 0.2199267 0.3229909 1 1.00(70) C6m C 0 0.05701511 0.2586524 0.2615679 1 1.00(70) N3m N 0 0.08720221 0.2427472 0.1981513 1 1.00(70) H1m H 0 0.1299351 0.3029579 0.1129009 1 1.00(70) H3m H 0 0.03994602 0.4003776 0.3080787 1 1.00(70) H4m H 0 -0.01131211 0.3360912 0.4093593 1 1.00(70) H5m H 0 -0.01922023 0.224928 0.4188068 1 1.00(70) H7m H 0 0.02499445 0.1757225 0.3271821 1 1.00(70) C1n C 0 0.1692647 0.4645178 0.3346198 1 1.00(70) N1n N 0 0.1898972 0.5071987 0.3973058 1 1.00(70) C2n C 0 0.1759406 0.563466 0.3729872 1 1.00(70) C3n C 0 0.1856591 0.6232726 0.4126507 1 1.00(70) C4n C 0 0.1649396 0.6686222 0.3729626 1 1.00(70) C5n C 0 0.1339532 0.6545934 0.2949617 1 1.00(70) C7n C 0 0.1234287 0.5948563 0.2560367 1 1.00(70) C6n C 0 0.1452178 0.5494691 0.295532 1 1.00(70) N3n N 0 0.1415996 0.4853335 0.2717523 1 1.00(70) H1n H 0 0.1737131 0.4228072 0.3343098 1 1.00(70) H3n H 0 0.2055608 0.6325996 0.4639489 1 1.00(70) H4n H 0 0.1712136 0.7096815 0.3978976 1 1.00(70) H5n H 0 0.1206176 0.686695 0.2698359 1 1.00(70) H7n H 0 0.1025164 0.5850996 0.2053344 1 1.00(70) C1o C 0 0.3592509 0.6400625 0.4743701 1 1.00(70) N1o N 0 0.3331337 0.5779605 0.4954607 1 1.00(70) C2o C 0 0.3785111 0.5591493 0.5349163 1 1.00(70) C3o C 0 0.3781002 0.5008063 0.5706047 1 1.00(70) C4o C 0 0.4302981 0.4982188 0.6069511 1 1.00(70) C5o C 0 0.4824839 0.5533592 0.609141 1 1.00(70) C7o C 0 0.4827737 0.6116808 0.5748864 1 1.00(70) C6o C 0 0.4302847 0.6139256 0.5369916 1 1.00(70) N3o N 0 0.4168822 0.6656076 0.497236 1 1.00(70) H1o H 0 0.3388721 0.6643321 0.4455507 1 1.00(70) H3o H 0 0.3439996 0.4646798 0.569865 1 1.00(70) H4o H 0 0.4315514 0.4593141 0.6310455 1 1.00(70) H5o H 0 0.5171494 0.5496984 0.6342904 1 1.00(70) H7o H 0 0.5166875 0.648244 0.5770067 1 1.00(70) C1p C 0 0.8334783 0.80056 0.663544 1 1.00(70) N1p N 0 0.8544905 0.8433133 0.7260731 1 1.00(70) C2p C 0 0.8396035 0.8991972 0.7025517 1 1.00(70) C3p C 0 0.849208 0.9588809 0.7424651 1 1.00(70) C4p C 0 0.8274654 1.003809 0.7036545 1 1.00(70) C5p C 0 0.795581 0.989471 0.6263005 1 1.00(70) C7p C 0 0.7851769 0.9298454 0.5871484 1 1.00(70) C6p C 0 0.8079896 0.8848946 0.6257371 1 1.00(70) N3p N 0 0.8047437 0.8209693 0.6015245 1 1.00(70) H1p H 0 0.8383739 0.7590668 0.6627843 1 1.00(70) H3p H 0 0.8696981 0.9684043 0.7933513 1 1.00(70) H4p H 0 0.8336316 1.04478 0.7287696 1 1.00(70) H5p H 0 0.7815613 1.02129 0.601763 1 1.00(70) H7p H 0 0.7636856 0.9198801 0.5368821 1 1.00(70) C1q C 0 0.0285944 0.9774044 0.8076871 1 1.00(70) N1q N 0 -0.002848176 0.9150192 0.8206412 1 1.00(70) C2q C 0 0.03826723 0.8874209 0.8560427 1 1.00(70) C3q C 0 0.03163584 0.8247981 0.8833608 1 1.00(70) C4q C 0 0.08091481 0.8133005 0.917761 1 1.00(70) C5q C 0 0.1363289 0.8637175 0.9262886 1 1.00(70) C7q C 0 0.1428128 0.9262141 0.9003937 1 1.00(70) C6q C 0 0.09325222 0.9375207 0.8644163 1 1.00(70) N3q N 0 0.08603624 0.9952088 0.8324831 1 1.00(70) H1q H 0 0.01184917 1.00691 0.7829715 1 1.00(70) H3q H 0 -0.004597091 0.791699 0.8784614 1 1.00(70) H4q H 0 0.07795737 0.7713461 0.9362331 1 1.00(70) H5q H 0 0.1688519 0.8540098 0.9498677 1 1.00(70) H7q H 0 0.1788796 0.9596679 0.9067291 1 1.00(70) C1r C 0 0.5071823 0.1318047 0.9968766 1 1.00(70) N1r N 0 0.5319344 0.1746257 1.058209 1 1.00(70) C2r C 0 0.5228672 0.2333904 1.033151 1 1.00(70) C3r C 0 0.5381385 0.2945073 1.071407 1 1.00(70) C4r C 0 0.521322 0.3424963 1.03137 1 1.00(70) C5r C 0 0.4887688 0.3298965 0.9544357 1 1.00(70) C7r C 0 0.4727412 0.2689553 0.9169406 1 1.00(70) C6r C 0 0.4905811 0.2208057 0.9567552 1 1.00(70) N3r N 0 0.4811184 0.154905 0.9343132 1 1.00(70) H1r H 0 0.5078708 0.08851145 0.9972606 1 1.00(70) H3r H 0 0.5590969 0.3029498 1.122016 1 1.00(70) H4r H 0 0.5313787 0.3844513 1.055347 1 1.00(70) H5r H 0 0.478204 0.3637815 0.9290281 1 1.00(70) H7r H 0 0.4507839 0.260196 0.8669664 1 1.00(70) C1s C 0 0.6992755 0.3079655 0.1365732 1 1.00(70) N1s N 0 0.6731285 0.2459126 0.1578249 1 1.00(70) C2s C 0 0.718442 0.2272092 0.1976463 1 1.00(70) C3s C 0 0.7179763 0.1689564 0.2336295 1 1.00(70) C4s C 0 0.7701129 0.1664693 0.2702992 1 1.00(70) C5s C 0 0.8222888 0.2216231 0.2725179 1 1.00(70) C7s C 0 0.8226302 0.2798577 0.2379676 1 1.00(70) C6s C 0 0.770206 0.2819986 0.1997498 1 1.00(70) N3s N 0 0.7568653 0.3335776 0.1596512 1 1.00(70) H1s H 0 0.6789432 0.332159 0.107509 1 1.00(70) H3s H 0 0.6838807 0.1328226 0.2328714 1 1.00(70) H4s H 0 0.7713295 0.1276259 0.2945994 1 1.00(70) H5s H 0 0.8569122 0.2180315 0.2978919 1 1.00(70) H7s H 0 0.8565359 0.3164311 0.2401028 1 1.00(70) Zn1 Zn 0 0.51108 0.24477 0.50392 1 8.00(53) Zn2 Zn 0 0.43878 0.12313 0.8298 1 8.00(53) Zn3 Zn 0 0.41675 0.81327 0.8409 1 8.00(53) Zn4 Zn 0 0.17117 0.57642 0.83828 1 8.00(53) Zn5 Zn 0 0.24299 0.51878 0.49747 1 8.00(53) Zn6 Zn 0 0.09989 0.45144 0.16851 1 8.00(53) Zn7 Zn 0 0.7613 0.78681 0.49952 1 8.00(53) Zn8 Zn 0 0.90796 0.85736 0.82449 1 8.00(53) Zn9 Zn 0 0.15589 0.08681 0.83561 1 8.00(53)