Accuracy

Sc(III)(EDTA)(-) (BEQNEQ) r   2828 Sc(III)(EDTA)(-) (BEQNEQ) (Geo)

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    #  Species Formula
  2818 Sc(II)(H2O)6 (Geo)H12O6Sc
  2819 Sc(III)(Acac)3 (ACACSC) (Geo)C15H21O6Sc
  2820 Sc(III)(Acac)3 (ACACSC)C15H21O6Sc
  2821 Sc(III)O6 (HTROPS01) (Geo)C28H21O8Sc
  2822 Sc(III)O6 (HTROPS01)C28H21O8Sc
  2823 Sc(III)O4N4(-) (HYZCSC) (Geo)C4H12N8O8Sc
  2824 Sc(III)O6(3+) (NINMIG) (Geo)H18O9Sc
  2825 Sc(III)O6(3+) (NINMIG)H18O9Sc
  2826 Sc(III)O6N3 (DITFOB) (Geo)C15H11N6O9Sc
  2827 Sc(III)O6N3 (DITFOB)C15H11N6O9Sc
  2828 Sc(III)(EDTA)(-) (BEQNEQ) (Geo) C10H16N2O10Sc
  2829 Sc(III)O8 (SEZFOS) (Geo)H4N3O11Sc
  2830 Sc(III)O8 (SEZFOS)H4N3O11Sc
  2831 Sc(III)O9 (JAKVOG) (Geo)H6N3O12Sc
  2832 Sc(III)O9 (JAKVOG)H6N3O12Sc
  2833 Sc(III)O6(+) (YECNEZ) (Geo)C12H12N6O18Sc
  2834 Scandium fluorideFSc
  2835 Scandium(I) fluorideFSc
  2836 Scandium(I) fluoride (Geo)FSc
  2837 Scandium(III) oxide fluorideOFSc
  2838 Scandium(III) oxide fluoride (Geo)OFSc


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
Sc(III)(EDTA)(-) (BEQNEQ)
 <Sc-O(C)> <Sc-O(H2)> <O-Sc-O> <Sc-N><N-Sc-O> GR=CCDC
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.14454700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25160000 +1   76.5359440 +1    0.0000000 +0     1     2     0
  N     2.45593700 +1   76.4404481 +1 -151.9185568 +1     1     2     3
  O     4.27861153 +1   73.0295977 +1  -77.7214092 +1     2     1     3
  O     3.48954991 +1   86.3218904 +1  105.6474404 +1     4     1     2
  O     2.08842598 +1  104.4087619 +1   68.7965606 +1     1     2     4
  O     2.21489155 +1  141.5201921 +1 -107.9008371 +1     2     1     5
  O     3.57715962 +1  153.0023711 +1    8.3573376 +1     1     2     7
  N     2.55054736 +1   83.1424750 +1 -149.2097944 +1     1     2     9
  C     2.46827314 +1   74.8446406 +1  167.4847480 +1    10     1     2
  C     1.47705472 +1  104.7499358 +1   20.5992122 +1    10     1    11
  H     1.10645825 +1  113.7472454 +1 -157.9993121 +1    12    10     1
  H     1.11597479 +1  110.5332321 +1 -119.7680303 +1    12    10    13
  C     1.20906480 +1   31.8167346 +1  -32.0916714 +1     5     2     1
  C     1.47841715 +1  102.2879204 +1  117.1075670 +1    10     1    12
  H     1.10521625 +1  114.0108530 +1 -164.9757558 +1    16    10     1
  H     1.11923484 +1  109.8088759 +1 -120.3049169 +1    16    10    17
  C     1.48143858 +1  111.0587041 +1  120.3370869 +1    10     1    16
  H     1.11577247 +1  109.3312141 +1  -80.9961655 +1    19    10     1
  H     1.10973199 +1  112.5520308 +1 -117.8548849 +1    19    10    20
  C     1.48462048 +1  112.2343053 +1  149.6309264 +1     4     1     6
  H     1.11757166 +1  108.4563721 +1  -75.2108157 +1    22     4     1
  H     1.10953302 +1  112.2048772 +1 -117.4199724 +1    22     4    23
  C     1.20612863 +1   25.7196769 +1   25.4949183 +1     6     4     1
  C     1.47983751 +1  103.9965541 +1 -121.1280110 +1     4     1    22
  H     1.10433324 +1  113.9595810 +1 -162.5982038 +1    26     4     1
  H     1.11907546 +1  109.6405554 +1 -120.6915234 +1    26     4    27
  C     1.21088384 +1   28.6999845 +1  -36.5261941 +1     8     2     1
  C     1.48555289 +1  103.2827759 +1 -117.1625917 +1     4     1    26
  H     1.10666275 +1  113.0493193 +1 -155.9927278 +1    30     4     1
  H     1.11441235 +1  110.4633304 +1 -118.9003986 +1    30     4    31
  H     0.96445712 +1   53.1128597 +1 -148.7574468 +1     9     1     2
  H     0.95945721 +1   52.9958469 +1  153.5495677 +1     9     1    33
  H     0.98462672 +1  100.7936510 +1   -5.1840083 +1     3     1     2
  H     1.00062951 +1  100.6409760 +1  105.9626764 +1     3     1    35
  O     1.29030843 +1   87.2049053 +1   -5.0726639 +1    11    10     1
  O     1.21018153 +1  144.2951717 +1 -153.0744399 +1    11    10    37
  O     1.29193110 +1  124.1292628 +1   86.9448742 +1    15     5     2