Accuracy

Ir(III)C7Br2_(XUKREA) r   7632 Ir(III)C7Br2 (XUKREA) (Geo)

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    #  Species Formula
  7622 Ir(III)Cl4S2(-) (BOCLUA) (Geo)C4H12S2Cl4Ir
  7623 Ir(III)Cl5N(2-) (CLPZIR) (Geo)C4H4N2Cl5Ir
  7624 Ir(V)Cl6(-) (TEVFIJ) (Geo)Cl6Ir
  7625 Ir(III)Cl6 d6 (Geo)Cl6Ir
  7626 Iridium(III) hexachloride (Geo)Cl6Ir
  7627 Iridium(III) hexachlorideCl6Ir
  7628 Iridium(I) bromide (Geo)BrIr
  7629 Iridium(I) bromideBrIr
  7630 Iridium(III) oxide bromideOBrIr
  7631 Iridium(III) oxide bromide (Geo)OBrIr
  7632 Ir(III)C7Br2 (XUKREA) (Geo) C11H17Br2Ir
  7633 Ir(III)Br2CN2 (TICQEC) (Geo)C22H18N3Br2Ir
  7634 Ir(III)Br3N3 (BONREC) (Geo)C15H11N3Br3Ir
  7635 Ir(III)O6 (LECDAY) (Geo)C15H18O6Br3Ir
  7636 Iridium(V) tetrabromide, cation (Geo)Br4Ir
  7637 Iridium(V) tetrabromide, cationBr4Ir
  7638 Ir(III)Br6 d6 (Geo)Br6Ir
  7639 Iridium(III) hexabromide (Geo)Br6Ir
  7640 Iridium(III) hexabromideBr6Ir
  7641 Iridium(I) iodideIIr
  7642 Iridium(I) iodide (Geo)IIr


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF PM7
Ir(III)C7Br2 (XUKREA)
 <Ir-Br> <Ir-Br'> <Br-Ir-Br> <Ir-C(C9)><><> <Ir-C(Allyl)> GR=CCDC
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.53786200 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.59828000 +1   84.2376310 +1    0.0000000 +0     1     2     0
  C     2.23325800 +1  179.9976105 +1   77.7341238 +1     1     2     3
  C     2.32043200 +1   96.9365090 +1 -174.2561927 +1     1     2     4
  C     1.48885843 +1  112.4463982 +1  -70.2204303 +1     5     1     2
  H     4.74752083 +1  138.3959042 +1   95.3660367 +1     1     2     5
  C     2.18041000 +1  127.3581632 +1 -149.1090864 +1     7     1     2
  H     1.10815125 +1  132.6495443 +1 -130.2076397 +1     8     7     1
  H     1.10936591 +1   86.8571364 +1 -107.4242958 +1     8     7     9
  C     1.54229958 +1  108.4474750 +1 -109.0768556 +1     8     7    10
  H     1.11066927 +1  108.2448437 +1   51.5580716 +1    11     8     7
  H     1.11139880 +1  108.9703226 +1  114.3595800 +1    11     8    12
  C     1.33677822 +1   63.0442609 +1 -151.1800448 +1     4     1     2
  H     1.09219457 +1  119.5049779 +1  -63.1248678 +1    14     4     1
  H     1.09040483 +1   82.4256107 +1 -129.8039215 +1     4     1    14
  C     1.49293700 +1  126.2877508 +1 -114.4976586 +1     4     1    16
  H     1.10843540 +1  110.8316809 +1 -113.3858254 +1    17     4     1
  H     1.10917730 +1  110.3241796 +1 -115.7422063 +1    17     4    18
  C     1.54243984 +1  111.2579342 +1 -121.2013528 +1    17     4    19
  H     1.11084077 +1  108.2983235 +1   80.2990511 +1    20    17     4
  H     1.11149584 +1  108.9648337 +1  114.3255869 +1    20    17    21
  H     1.10937610 +1  105.6771526 +1 -122.7413290 +1     5     1     6
  H     1.10896995 +1  108.1960845 +1 -114.6018151 +1     5     1    23
  H     1.09356267 +1  115.6844865 +1   79.4031363 +1     6     5     1
  C     1.33552223 +1  123.1627455 +1  177.9023259 +1     6     5    25
  H     1.07906868 +1  124.1688377 +1    1.5593599 +1    26     6     5
  H     1.07928011 +1  123.2316533 +1 -179.9443427 +1    26     6    27
  C     1.49601887 +1  115.5333763 +1  122.8353254 +1    20    17    22
  H     1.09282982 +1  113.1443228 +1  142.5883854 +1    29    20    17
  C     1.09048938 +1  116.9206562 +1  -44.4040927 +1     7     1     8