Time stamp: Thu Mar 11 08:55:57 2021 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)

2289 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.50   9.02   9.47  77.11  60.40  98.43    656.18  3.090          102.8 calc'd using PM7
                                       PM7:     9.64   9.07   9.45  76.85  63.66  98.59    690.88  2.935           19.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.08   7.89  10.66  80.57  50.77  96.61    621.03  3.265           -8.1 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 11:25:00 Feb 22 2021 @ 23:22:30 ARC file Feb 23 2021 @ 17:15:30
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
      (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)

 Hg    -0.03969109 +1   -0.0739570 +1   -0.0255632 +1
  I    -7.92609571 +1   -3.0773353 +1    1.3740101 +1
  I    -4.70660834 +1   -6.4637825 +1    0.4389727 +1
  N    -6.33427348 +1    0.0196155 +1   -0.2393573 +1
  N    -7.17150598 +1    1.2318944 +1    2.0781344 +1
  C    -5.94210947 +1   -0.6176620 +1   -1.3597498 +1
  H    -6.56973039 +1   -1.4536042 +1   -1.7121435 +1
  C    -4.78007803 +1   -0.2566129 +1   -2.0563868 +1
  H    -4.49869658 +1   -0.7946986 +1   -2.9633254 +1
  C    -4.00715501 +1    0.7885913 +1   -1.5672476 +1
  H    -3.09845467 +1    1.1067935 +1   -2.0811742 +1
  C    -4.39799392 +1    1.4404967 +1   -0.3969771 +1
  H    -3.78554432 +1    2.2584472 +1   -0.0072260 +1
  C    -5.56614630 +1    1.0326675 +1    0.2545445 +1
  C    -6.01618154 +1    1.6832380 +1    1.5119023 +1
  C    -5.28387614 +1    2.7208984 +1    2.0938021 +1
  H    -4.33476527 +1    3.0481554 +1    1.6651908 +1
  C    -5.77013850 +1    3.3381934 +1    3.2473940 +1
  H    -5.20872614 +1    4.1552327 +1    3.7032018 +1
  C    -6.96490855 +1    2.8991288 +1    3.8005676 +1
  H    -7.37535758 +1    3.3592979 +1    4.6991609 +1
  C    -7.63788979 +1    1.8307252 +1    3.1907396 +1
  H    -8.57874949 +1    1.4451451 +1    3.6168629 +1
 Hg    -8.21171326 +1   -0.5273815 +1    1.0044631 +1
  I    -0.28333495 +1    2.4824086 +1   -0.3654154 +1
  I     2.35660282 +1   -1.0553910 +1    0.0778989 +1
  N    -1.92298429 +1   -0.6066545 +1    1.2043264 +1
  N    -1.07857236 +1   -1.8300910 +1   -1.1051122 +1
  C    -2.31883296 +1    0.0376788 +1    2.3192044 +1
  H    -1.69839803 +1    0.8842407 +1    2.6616848 +1
  C    -3.47778526 +1   -0.3277937 +1    3.0183700 +1
  H    -3.76222995 +1    0.2151692 +1    3.9208414 +1
  C    -4.24482603 +1   -1.3806792 +1    2.5360326 +1
  H    -5.15225667 +1   -1.7000696 +1    3.0514727 +1
  C    -3.85055057 +1   -2.0366410 +1    1.3692584 +1
  H    -4.45618105 +1   -2.8608785 +1    0.9835902 +1
  C    -2.68460128 +1   -1.6268618 +1    0.7158612 +1
  C    -2.23415971 +1   -2.2810507 +1   -0.5394351 +1
  C    -2.96742915 +1   -3.3177195 +1   -1.1215800 +1
  H    -3.91821689 +1   -3.6431972 +1   -0.6952009 +1
  C    -2.48266823 +1   -3.9341330 +1   -2.2763157 +1
  H    -3.04399737 +1   -4.7509535 +1   -2.7341509 +1
  C    -1.28858076 +1   -3.4934108 +1   -2.8291310 +1
  H    -0.87802314 +1   -3.9505393 +1   -3.7283518 +1
  C    -0.61325382 +1   -2.4262925 +1   -2.2193183 +1
  H     0.32840631 +1   -2.0406791 +1   -2.6455222 +1
 Tv     5.88833703 +1    6.7707800 +1    3.5361641 +1 
 Tv     5.92678218 +1   -6.8497638 +1   -0.4487393 +1 
 Tv     6.62925417 +1    3.2762757 +1   -5.8800693 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH) (PM6-D3H4)

 Hg     0.28703907 +1    0.1326609 +1   -0.2178689 +1
  I   -10.36043809 +1   -2.4407964 +1    1.4764162 +1
  I    -6.30659322 +1   -4.1366046 +1    0.9461671 +1
  N    -6.76126237 +1   -0.4099848 +1   -0.0829894 +1
  N    -7.45139147 +1    0.7640844 +1    2.2868442 +1
  C    -6.36883841 +1   -1.0965223 +1   -1.1916419 +1
  H    -7.05216195 +1   -1.9143854 +1   -1.5683419 +1
  C    -5.16754485 +1   -0.8153617 +1   -1.8737611 +1
  H    -4.89188304 +1   -1.4217738 +1   -2.7413474 +1
  C    -4.35015208 +1    0.2089950 +1   -1.4152757 +1
  H    -3.41219401 +1    0.4690740 +1   -1.9326155 +1
  C    -4.72435747 +1    0.9258258 +1   -0.2705685 +1
  H    -4.05652049 +1    1.7274536 +1    0.0893289 +1
  C    -5.91588498 +1    0.5968648 +1    0.3829406 +1
  C    -6.34871763 +1    1.3042833 +1    1.6256447 +1
  C    -5.68713733 +1    2.4413407 +1    2.0964340 +1
  H    -4.80658547 +1    2.8542141 +1    1.5874622 +1
  C    -6.16669528 +1    3.0786526 +1    3.2512297 +1
  H    -5.66633564 +1    3.9909285 +1    3.5944602 +1
  C    -7.25770289 +1    2.5470824 +1    3.9230014 +1
  H    -7.67667957 +1    3.0134076 +1    4.8147112 +1
  C    -7.87482774 +1    1.3832032 +1    3.4201101 +1
  H    -8.76030683 +1    0.9342923 +1    3.9778808 +1
 Hg    -8.48038161 +1   -0.7236537 +1    1.1807686 +1
  I     2.15979691 +1    1.8578956 +1   -0.5225396 +1
  I     2.48774061 +1   -3.0139922 +1   -0.3552236 +1
  N    -1.43608528 +1   -0.1812297 +1    1.0438809 +1
  N    -0.74162600 +1   -1.3571462 +1   -1.3240415 +1
  C    -1.83095181 +1    0.5041124 +1    2.1525265 +1
  H    -1.14831942 +1    1.3208091 +1    2.5318608 +1
  C    -3.03543497 +1    0.2242248 +1    2.8297067 +1
  H    -3.31279313 +1    0.8291603 +1    3.6978831 +1
  C    -3.85397982 +1   -0.7970754 +1    2.3668275 +1
  H    -4.79438069 +1   -1.0561484 +1    2.8799293 +1
  C    -3.47866008 +1   -1.5110075 +1    1.2209127 +1
  H    -4.14900887 +1   -2.3076355 +1    0.8542587 +1
  C    -2.28315053 +1   -1.1846815 +1    0.5736887 +1
  C    -1.84875419 +1   -1.8936741 +1   -0.6674985 +1
  C    -2.51176171 +1   -3.0288256 +1   -1.1403863 +1
  H    -3.39740110 +1   -3.4371241 +1   -0.6360278 +1
  C    -2.02897055 +1   -3.6705710 +1   -2.2916920 +1
  H    -2.52687282 +1   -4.5852456 +1   -2.6312934 +1
  C    -0.93415501 +1   -3.1427722 +1   -2.9595996 +1
  H    -0.51071113 +1   -3.6108401 +1   -3.8481991 +1
  C    -0.31679449 +1   -1.9794405 +1   -2.4551562 +1
  H     0.56788812 +1   -1.5315039 +1   -3.0128468 +1
 Tv     7.44905726 +1    6.1979444 +1    2.7654768 +1 
 Tv     4.36982087 +1   -6.5652137 +1   -0.3681021 +1 
 Tv     8.19427582 +1    3.6759896 +1   -5.7436449 +1