Accuracy

Nonactin-potassium (NONKCS) r   2696 Nonactin-potassium thiocyanate (NONKCS) (Geo)

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    #  Species Formula
  2686 K(I)(H2O)6(+) (GUGNUR)H12O6K
  2687 K(+)-18-crown-6 (KEGXID) (Geo)C12H24O6K
  2688 K(I)O6(+) (AQEPIV) (Geo)C12H24O6K
  2689 K(I)O6(+) (AQEPIV)C12H24O6K
  2690 K(I)O6N (YAKWOX) (Geo)C16H28NO6K
  2691 K(I)O6N (YAKWOX)C16H28NO6K
  2692 K(I)O6N2(+) (GAZGIX) (Geo)C18H36N2O6K
  2693 K(I)O6N2(+) (GAZGIX)C18H36N2O6K
  2694 K(I)O7 (LEGXOK) (Geo)C20H31O7K
  2695 K(I)O7 (LEGXOK)C20H31O7K
  2696 Nonactin-potassium thiocyanate (NONKCS) (Geo) C40H64O12K
  2697 Potassium fluoride (Geo)FK
  2698 Potassium fluorideFK
  2699 K(+)(H2O)5.FH10O5FK
  2700 Potassium trifluoroberyllateBeF3K
  2701 KBF4 (Geo)BF4K
  2702 Neon potassium cation (Geo)NeK
  2703 KAlF4 (Geo)F4AlK
  2704 KHSO4 (corrected for PW91D error in H2SO4)HO4SK
  2705 K(I)O5N3 (POZTCK) (Geo)C17H32N3O5SK
  2706 K(I)O5N3 (POZTCK)C17H32N3O5SK


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 CHARGE=1 PM7
Nonactin-potassium thiocyanate (NONKCS)
 <K-O> <K-O'><> <K-O"> GR=CCDC
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.85722700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.73434500 +1   67.4238585 +1    0.0000000 +0     1     2     0
  O     2.79985075 +1  157.5928207 +1  120.7440462 +1     1     2     3
  O    -0.69293850 +1   -2.7664685 +1    1.1350281 +1     0     0     0
  O    -0.48789022 +1   -0.7779785 +1    3.9363321 +1     0     0     0
  O     1.12090290 +1    0.4168389 +1    2.9378704 +1     0     0     0
  O     0.31151380 +1   -2.3555003 +1   -2.0455521 +1     0     0     0
  O    -1.65311188 +1    1.9598050 +1    1.7658691 +1     0     0     0
  O    -3.77686519 +1    1.3522944 +1   -0.9439473 +1     0     0     0
  O     2.17649265 +1   -3.1756308 +1   -1.1149769 +1     0     0     0
  O    -0.62220536 +1    0.9913933 +1   -2.8562959 +1     0     0     0
  C     0.16394993 +1   -4.2362355 +1   -0.5071565 +1     0     0     0
  C    -1.12512878 +1   -3.6490795 +1    0.0953619 +1     0     0     0
  C    -1.61916682 +1   -2.7876297 +1    2.2267239 +1     0     0     0
  C    -0.81267341 +1   -3.0597146 +1    3.4988610 +1     0     0     0
  C     0.26312305 +1   -1.9944066 +1    3.7137456 +1     0     0     0
  C    -0.15796341 +1    2.1741191 +1    5.1761511 +1     0     0     0
  C    -1.40343583 +1    3.9288200 +1    3.0608810 +1     0     0     0
  C    -0.78402602 +1    1.5616020 +1    3.9254604 +1     0     0     0
  C    -2.06616812 +1    4.3219644 +1    1.7326194 +1     0     0     0
  C    -5.52955959 +1    0.7903305 +1    0.5494169 +1     0     0     0
  C    -0.13421311 +1   -5.3945929 +1   -1.4557197 +1     0     0     0
  C    -2.04908432 +1   -4.6763014 +1    0.7624426 +1     0     0     0
  C    -2.65156146 +1   -3.8925435 +1    1.9369417 +1     0     0     0
  C     1.09187530 +1   -2.2406960 +1    4.9660137 +1     0     0     0
  C    -0.79929740 +1    2.5531777 +1    2.7490261 +1     0     0     0
  C    -2.34577461 +1    2.9769150 +1    1.0348842 +1     0     0     0
  C    -3.83171200 +1    2.6095366 +1    1.0493692 +1     0     0     0
  C    -4.07065663 +1    1.2161460 +1    0.4685832 +1     0     0     0
  C     0.84568724 +1   -3.1582272 +1   -1.3142980 +1     0     0     0
  C    -3.06164842 +1    0.3855238 +1   -1.5360513 +1     0     0     0
  C     2.98279963 +1   -2.2337932 +1   -1.8579955 +1     0     0     0
  C    -1.56500124 +1    0.1196663 +1   -3.4851585 +1     0     0     0
  C     0.46082390 +1    1.2923916 +1   -3.7385235 +1     0     0     0
  C     2.01893180 +1    2.6184930 +1   -0.7268916 +1     0     0     0
  C     3.41157933 +1    1.1343125 +1    0.6791047 +1     0     0     0
  C     3.53998677 +1   -1.2006482 +1    0.3853912 +1     0     0     0
  C    -2.94711987 +1    0.6161669 +1   -3.0232869 +1     0     0     0
  C     3.50770325 +1   -2.9710805 +1   -3.0811897 +1     0     0     0
  C     4.09795172 +1   -1.8455552 +1   -0.8853347 +1     0     0     0
  C    -1.31818682 +1    0.2229859 +1   -4.9954676 +1     0     0     0
  C     0.53850775 +1    2.8175385 +1   -3.8620867 +1     0     0     0
  C     0.16665569 +1    0.6052272 +1   -5.0832171 +1     0     0     0
  C     3.43974791 +1    2.2710499 +1   -0.3577696 +1     0     0     0
  O     1.93848765 +1    3.0653618 +1   -1.9856696 +1     0     0     0
  C     4.79535092 +1    0.7126979 +1    1.1869818 +1     0     0     0
  C     4.65141279 +1   -0.8031418 +1    1.3726613 +1     0     0     0
  C    -4.07241714 +1   -0.1637963 +1   -3.6979854 +1     0     0     0
  C     0.64311941 +1    3.4779957 +1   -2.4871772 +1     0     0     0
  C     4.08380173 +1    3.5291472 +1    0.2196427 +1     0     0     0
  C     0.69024406 +1    4.9961731 +1   -2.5629947 +1     0     0     0
  C     0.06909012 +1    0.3786095 +1    3.5358467 +1     0     0     0
  H     0.85696968 +1    2.5487253 +1    4.9836430 +1     0     0     0
  H    -0.08890230 +1    1.4404385 +1    5.9920590 +1     0     0     0
  H    -0.75299030 +1    3.0146423 +1    5.5557095 +1     0     0     0
  H    -5.67926056 +1   -0.2038259 +1    0.1090771 +1     0     0     0
  H    -5.87753018 +1    0.7465376 +1    1.5885042 +1     0     0     0
  H    -6.18480596 +1    1.4847300 +1    0.0066056 +1     0     0     0
  H     0.78183045 +1   -5.7723383 +1   -1.9313897 +1     0     0     0
  H    -0.58855439 +1   -6.2430107 +1   -0.9273213 +1     0     0     0
  H    -0.82440174 +1   -5.0988825 +1   -2.2582643 +1     0     0     0
  H     1.84858060 +1   -1.4560440 +1    5.0999788 +1     0     0     0
  H     1.61863295 +1   -3.2011280 +1    4.9181434 +1     0     0     0
  H     0.46825534 +1   -2.2464407 +1    5.8696239 +1     0     0     0
  H     4.22621779 +1   -2.3617153 +1   -3.6418578 +1     0     0     0
  H     4.00978516 +1   -3.9079091 +1   -2.8042562 +1     0     0     0
  H     2.69166829 +1   -3.2347888 +1   -3.7668907 +1     0     0     0
  H    -4.06284987 +1   -0.0239246 +1   -4.7870303 +1     0     0     0
  H    -3.99451813 +1   -1.2431240 +1   -3.5064293 +1     0     0     0
  H    -5.05957058 +1    0.1655881 +1   -3.3433890 +1     0     0     0
  H     5.12933951 +1    3.3523065 +1    0.5044350 +1     0     0     0
  H     3.55698712 +1    3.8860860 +1    1.1156733 +1     0     0     0
  H     4.08784979 +1    4.3501260 +1   -0.5116807 +1     0     0     0
  H     1.54205979 +1    5.3473951 +1   -3.1611255 +1     0     0     0
  H    -0.22344306 +1    5.4031358 +1   -3.0136365 +1     0     0     0
  H     0.79372261 +1    5.4419165 +1   -1.5651533 +1     0     0     0
  H     0.83519040 +1   -4.5797499 +1    0.3228739 +1     0     0     0
  H    -1.67972237 +1   -3.0223509 +1   -0.6446900 +1     0     0     0
  H    -2.07900666 +1   -1.7761629 +1    2.2424592 +1     0     0     0
  H    -0.33121568 +1   -4.0558845 +1    3.4399108 +1     0     0     0
  H    -1.49715359 +1   -3.0919086 +1    4.3701811 +1     0     0     0
  H     0.90726386 +1   -1.8793980 +1    2.8130837 +1     0     0     0
  H    -0.63944104 +1    4.6554233 +1    3.3776447 +1     0     0     0
  H    -2.14713701 +1    3.8763551 +1    3.8741349 +1     0     0     0
  H    -1.83280433 +1    1.2287771 +1    4.1404231 +1     0     0     0
  H    -1.39307318 +1    4.9488348 +1    1.1221938 +1     0     0     0
  H    -2.97866261 +1    4.9174179 +1    1.8888127 +1     0     0     0
  H    -1.49163500 +1   -5.5588079 +1    1.1208519 +1     0     0     0
  H    -2.82066336 +1   -5.0504840 +1    0.0717390 +1     0     0     0
  H    -3.62908339 +1   -3.4565471 +1    1.6656328 +1     0     0     0
  H    -2.83891387 +1   -4.5386612 +1    2.8085581 +1     0     0     0
  H     0.20993671 +1    2.6543269 +1    2.2808433 +1     0     0     0
  H    -1.92537101 +1    2.9427036 +1    0.0074473 +1     0     0     0
  H    -4.40574236 +1    3.3658407 +1    0.4771727 +1     0     0     0
  H    -4.21952140 +1    2.6409496 +1    2.0875082 +1     0     0     0
  H    -3.39559896 +1    0.4605532 +1    0.9316313 +1     0     0     0
  H     2.36798464 +1   -1.3517919 +1   -2.1451824 +1     0     0     0
  H    -1.34601241 +1   -0.9078214 +1   -3.1034636 +1     0     0     0
  H     1.36194638 +1    0.8785578 +1   -3.2383782 +1     0     0     0
  H     2.72001874 +1    1.3647311 +1    1.5265240 +1     0     0     0
  H     2.76514044 +1   -1.8386826 +1    0.8619474 +1     0     0     0
  H    -3.04429366 +1    1.7095027 +1   -3.2481412 +1     0     0     0
  H     4.79717598 +1   -1.1506668 +1   -1.3908096 +1     0     0     0
  H     4.69116839 +1   -2.7418057 +1   -0.6116261 +1     0     0     0
  H    -1.53298441 +1   -0.7250997 +1   -5.5142859 +1     0     0     0
  H    -1.95467930 +1    0.9904467 +1   -5.4675321 +1     0     0     0
  H     1.40936413 +1    3.0946920 +1   -4.4892237 +1     0     0     0
  H    -0.35923729 +1    3.2041966 +1   -4.3837048 +1     0     0     0
  H     0.37584322 +1    1.2537588 +1   -5.9477650 +1     0     0     0
  H     0.79832175 +1   -0.2914227 +1   -5.2138943 +1     0     0     0
  H     3.99819138 +1    1.9336249 +1   -1.2687618 +1     0     0     0
  H     5.59367739 +1    0.9509011 +1    0.4634761 +1     0     0     0
  H     5.06257015 +1    1.2227357 +1    2.1267310 +1     0     0     0
  H     5.59789350 +1   -1.3338348 +1    1.1874073 +1     0     0     0
  H     4.36118914 +1   -1.0497680 +1    2.4099970 +1     0     0     0
  H    -0.16296002 +1    3.1243518 +1   -1.8042029 +1     0     0     0