Accuracy

Lu(III)(Cp)2CN (PAGGUZ) r   7131 Lu(III)(Cp)2CN (PAGGUZ) (Geo)

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    #  Species Formula
  7121 Ytterbium complex, CCDC: HOYKIP (Geo)C60H80N8O12P6Yb2
  7122 Ytterbium complex, CCDC: XEWZOO (Geo)C24H36O18Cl18Yb2
  7123 Lutetium, cationLu
  7124 Lutetium, atomLu
  7125 Lu(III)(Cp)C3(-) (CUTGUT) (Geo)C13H24Lu
  7126 Lu(III)(Cp)C3(-) (CUTGUT)C13H24Lu
  7127 Lu(III)C4(-) (FAZDIT) (Geo)C16H36Lu
  7128 Lu(III)C4(-) (FAZDIT)C16H36Lu
  7129 Lu(Cp)(C8) (LAWREG) (Geo)C17H21Lu
  7130 Lu(Cp)(C8) (LAWREG)C17H21Lu
  7131 Lu(III)(Cp)2CN (PAGGUZ) (Geo) C15H22NLu
  7132 Lu(III)(Cp)2CN (PAGGUZ)C15H22NLu
  7133 Lu(III)(Cp)2N2(-) (TABCOO) (Geo)C34H30N2Lu
  7134 Lu(III)(Cp)2N2(-) (TABCOO)C34H30N2Lu
  7135 Lu(III)C3N3 (CILCUV) (Geo)C27H36N3Lu
  7136 Lu(III)C3N3 (CILCUV)C27H36N3Lu
  7137 Lutetium complex, CCDC: XEPLUZ (Geo)C40H32N8Lu
  7138 Lu(0)N8 (XEPLOT) (Geo)C40H32N8Lu
  7139 Lutetium complex, CCDC: DIHZID (Geo)C51H83N8Lu
  7140 Lutetium complex, CCDC: DICBUM (Geo)C64H32N16Lu
  7141 Lu(Cp)2CO (BTHFLU) (Geo)C16H25OLu


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PULAY PM7
Lu(III)(Cp)2CN (PAGGUZ)
 <Lu-N> <Lu-C><C-Lu-N> <Lu-C(Cp)> GR=CCDC
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.37524300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.21996500 +1   83.4566300 +1    0.0000000 +0     1     2     0
  C     2.58469800 +1  117.6391229 +1  128.0414760 +1     1     2     3
  C     1.42761161 +1   72.8951370 +1 -143.9870582 +1     4     1     2
  C     1.42771331 +1  107.5718701 +1   69.4084939 +1     5     4     1
  C     1.42555157 +1  108.2184532 +1   -0.3274469 +1     6     5     4
  C     2.65815589 +1   96.0719703 +1  113.6593923 +1     1     2     4
  C     1.41983860 +1   71.9889345 +1 -164.4456094 +1     8     1     2
  C     1.42785788 +1  108.1286641 +1  -66.7249178 +1     9     8     1
  C     1.42695755 +1  107.6304233 +1   -0.5843102 +1    10     9     8
  C     1.42382027 +1   75.2757719 +1 -115.2039724 +1     8     1     9
  C     1.51188809 +1   99.0155216 +1  -26.6839675 +1     3     1     2
  C     1.49483313 +1  102.1060656 +1   -2.0178062 +1     2     1     3
  C     1.49172519 +1  109.6356814 +1  118.9342724 +1     2     1    14
  C     1.49135593 +1  112.2817954 +1  121.2583038 +1     2     1    15
  H     2.23521922 +1  130.3515695 +1    4.9573774 +1     7     6     5
  H     1.08226103 +1  120.9406843 +1 -121.8529615 +1     4     1     5
  H     1.07933649 +1  125.6555789 +1  169.2558419 +1     5     4     6
  H     1.07852493 +1  124.9793621 +1  169.9321401 +1     6     5     7
  H     1.07354738 +1  125.4497801 +1  164.7797696 +1     7     6    17
  H     1.07737269 +1  123.5160702 +1 -123.8323679 +1     8     1    12
  H     1.08168593 +1  125.8299903 +1 -174.8063875 +1     9     8    10
  H     1.07904581 +1  125.7216892 +1 -169.3269037 +1    10     9    11
  H     1.07745093 +1  125.2207826 +1 -168.0011921 +1    11    10     9
  H     1.07331791 +1  125.6230408 +1 -127.5775866 +1    12     8     1
  H     1.11429934 +1  112.0479131 +1 -120.8739308 +1     3     1    13
  H     1.11519333 +1  107.8476568 +1 -120.6714913 +1     3     1    27
  H     1.11988462 +1  111.5590019 +1  -70.1613789 +1    13     3     1
  H     1.12751246 +1  108.2201107 +1 -114.1993449 +1    13     3    29
  H     1.12179747 +1  110.6397633 +1  153.4307152 +1    14     2     1
  H     1.11985280 +1  109.2696064 +1  117.5683434 +1    14     2    31
  H     1.10603582 +1  111.2807317 +1  -60.0306652 +1    15     2     1
  H     1.11030358 +1  111.9695808 +1 -121.7236699 +1    15     2    33
  H     1.11195275 +1  109.6353888 +1 -120.6601223 +1    15     2    34
  H     1.10685197 +1  111.0621289 +1   58.4302414 +1    16     2     1
  H     1.11153057 +1  109.4334625 +1 -117.3985496 +1    16     2    36
  H     1.10987429 +1  111.9993549 +1 -120.7416180 +1    16     2    37
  C     1.07611661 +1   30.9920659 +1  -10.6359211 +1    17     7     6