Accuracy

CuSCl r   3699 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo)

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    #  Species Formula
  3689 Copper dimerCu2
  3690 Cu-Cu (Geo)Cu2
  3691 Cu(II)2O10 (ACURCU02) (Geo)C10H20N4O10Cu2
  3692 Cu(II)2O10 (ACURCU02)C10H20N4O10Cu2
  3693 Cu(II)2N2O2Cl2S2 (BICTAI) (Geo)C12H28N2O2S2Cl2Cu2
  3694 Cu(II)2N2O2Cl2S2 (BICTAI)C12H28N2O2S2Cl2Cu2
  3695 Cu(II)2Cl6(2-) (BPYCCU) (Geo)Cl6Cu2
  3696 Cu(II)2Cl6(2-) (BPYCCU)Cl6Cu2
  3697 Copper(I) chloride, trimer (Geo)Cl3Cu3
  3698 Cu3Cl3Cl3Cu3
  3699 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo) C6H12N3S3Cl3Cu3
  3700 Cyclo-tri-mu-(trimethylphosphine_sulfide)-tris(chlorocopper(i)) (TMPSCU10). (Geo)C9H27P3S3Cl3Cu3
  3701 tetrakis((mu-3-Chloro)-trimethylamino-copper) (Geo)C12H36N4Cl4Cu4
  3702 Zinc, dicationZn
  3703 Zinc, cationZn
  3704 Zinc, atomZn
  3705 Zinc hydrideHZn
  3706 Methyl zinc, cationCH3Zn
  3707 Ethyl zincC2H5Zn
  3708 Dimethyl zincC2H6Zn
  3709 Diethyl zincC4H10Zn


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
Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i))
 <Cu-Cl> <Cu - Cu><> <Cu-S> GR=CCDC
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.22617800 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cu     3.98175300 +1  171.0723187 +1    0.0000000 +0     1     2     0
  S     2.21853000 +1   49.8361516 +1  110.1194526 +1     3     1     2
 Cl     2.32743758 +1  118.4933041 +1  -50.3591602 +1     3     1     4
 Cl     3.38946887 +1  179.9807646 +1   -3.4268845 +1     4     3     1
  C     1.74906779 +1  120.1241535 +1 -133.0592507 +1     4     3     6
  C     1.41919743 +1  117.1201478 +1  -70.2959054 +1     7     4     3
  N     1.32790000 +1  121.8664746 +1 -179.2342825 +1     7     4     8
  H     1.07600015 +1  122.5159898 +1  172.5507494 +1     8     7     4
  H     1.07970201 +1  122.0913394 +1 -176.6317226 +1     8     7    10
  H     1.02441358 +1  123.7271398 +1   -1.2265804 +1     9     7     4
  H     1.00807663 +1  122.1622350 +1  170.6084409 +1     9     7    12
  S     1.98082091 +1   60.3117062 +1  100.5292626 +1     1     2     3
  C     1.75377703 +1  129.4918880 +1  -87.6593128 +1    14     1     2
  C     1.33852147 +1  121.5087071 +1  163.4543563 +1    15    14     1
  N     1.40682532 +1  114.8753001 +1  172.4467127 +1    15    14    16
  H     1.07762855 +1  123.7894441 +1  178.4525303 +1    16    15    14
  H     1.07819330 +1  124.6491423 +1 -177.5699688 +1    16    15    18
  H     1.01338342 +1  117.0277370 +1   41.7080900 +1    17    15    14
  H     1.00821786 +1  115.4581069 +1  133.7268989 +1    17    15    20
  S     2.07034293 +1  150.6479043 +1  -89.5772319 +1     1     2    14
  C     1.79132243 +1  105.0709823 +1    6.7404713 +1    22     1     2
  C     1.34438834 +1  118.2366022 +1  -45.4760517 +1    23    22     1
  N     1.39389969 +1  118.7435805 +1  175.4943438 +1    23    22    24
  H     1.02500594 +1  117.9677081 +1   36.9289651 +1    25    23    22
  H     1.00903975 +1  115.9187781 +1  133.7856776 +1    25    23    26
  H     1.07429261 +1  123.8591461 +1 -174.5211333 +1    24    23    22
  H     1.07636433 +1  124.8449296 +1  178.2859059 +1    24    23    28
 Cu     1.97099298 +1  113.7289533 +1 -160.6221941 +1    14     1    15