1377 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.78   9.84   7.51  67.82  87.34  96.21    526.62  1.801          -80.5 calc'd using PM7
                                       PM7:     7.43   9.91   7.47  66.55  83.25  93.68    497.74  1.906         -175.1 calc'd using PM7
                                       PM6:    13.02  18.24   3.93 114.53  68.79  98.41    791.14  1.199         -304.8 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(ii)) (SIBPOJ)

 Ru     0.15755506 +1   0.05755927 +1  -0.14945067 +1
  K    -2.25171840 +1   1.60398907 +1   2.37377762 +1
 Cl    -0.43338389 +1  -0.44098636 +1  -2.28333740 +1
 Cl     0.93318512 +1  -2.05788009 +1   0.33002350 +1
 Cl     2.32998716 +1   0.65964854 +1  -0.37825613 +1
 Cl     0.61659908 +1   0.46997602 +1   2.23998522 +1
 Cl    -0.87030830 +1   2.07780472 +1  -0.37049573 +1
 Cl    -2.17402047 +1  -0.67041816 +1   0.34144736 +1
  N    -3.29878051 +1  -1.86501373 +1  -2.10269567 +1
  N    -2.62669263 +1  -3.55601395 +1  -0.62518762 +1
  C    -3.59877464 +1  -2.96913911 +1  -1.34728046 +1
  C    -4.94397069 +1  -3.52736705 +1  -1.40848756 +1
  H    -5.16408426 +1  -4.45608882 +1  -0.89489350 +1
  C    -5.94890272 +1  -2.83704348 +1  -2.12736905 +1
  H    -6.96131309 +1  -3.24830537 +1  -2.10776098 +1
  C    -5.64961815 +1  -1.70208642 +1  -2.81187665 +1
  H    -6.38902511 +1  -1.13677964 +1  -3.38182895 +1
  C    -4.28214668 +1  -1.17267571 +1  -2.78915820 +1
  C    -3.91841903 +1   0.12734729 +1  -3.37542775 +1
  H    -4.80716179 +1   0.71836538 +1  -3.64601125 +1
  H    -3.29871577 +1   0.01610215 +1  -4.28516181 +1
  H    -3.33715615 +1   0.75126947 +1  -2.67241199 +1
  H    -2.36106890 +1  -1.42963280 +1  -2.03309583 +1
  H    -1.70951775 +1  -3.12778845 +1  -0.49805456 +1
  H    -2.82941233 +1  -4.36235277 +1  -0.00538726 +1
  N    -8.17741071 +1  -0.16587825 +1  -0.17077527 +1
  N    -8.83912806 +1   1.51710378 +1  -1.66438833 +1
  C    -7.87156499 +1   0.92847319 +1  -0.93954424 +1
  C    -6.51900036 +1   1.47048805 +1  -0.90298283 +1
  H    -6.29645099 +1   2.39146512 +1  -1.43260412 +1
  C    -5.51247669 +1   0.77516948 +1  -0.19006299 +1
  H    -4.49301284 +1   1.17021939 +1  -0.22966475 +1
  C    -5.81615169 +1  -0.35133882 +1   0.50391378 +1
  H    -5.07381807 +1  -0.92246639 +1   1.06212247 +1
  C    -7.18981341 +1  -0.86288869 +1   0.50722568 +1
  C    -7.56202904 +1  -2.15219497 +1   1.11097753 +1
  H    -6.68326699 +1  -2.71534845 +1   1.46084890 +1
  H    -8.24630872 +1  -2.03019906 +1   1.97110730 +1
  H    -8.08492271 +1  -2.80684337 +1   0.38942554 +1
  H    -9.13493512 +1  -0.57246419 +1  -0.18744928 +1
  H    -9.76880752 +1   1.11552045 +1  -1.76459576 +1
  H    -8.62526640 +1   2.31310153 +1  -2.29604915 +1
 Tv     3.66012068 +1   6.10900822 +1  -2.12345820 +1 
 Tv     7.93054376 +1  -3.99219243 +1   4.40804024 +1 
 Tv     4.66152383 +1  -3.37983633 +1  -4.76190586 +1 
 

  Optimized PM6 data set:
 MERS=(1,1,1) GNORM=4 PM6
 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(ii)) (SIBPOJ)

 Ru     2.72631077 +1   0.42768562 +1  -0.14907824 +1
  K     5.08883540 +1  -1.61366804 +1   1.80688291 +1
 Cl     0.41785558 +1   0.85604984 +1  -0.10306908 +1
 Cl     2.09487956 +1  -2.22076586 +1  -0.06864354 +1
 Cl     3.61364661 +1   1.00870307 +1  -1.71577448 +1
 Cl     5.87649628 +1  -0.26100789 +1  -0.59409642 +1
 Cl     2.77047441 +1   2.65014997 +1   0.39946636 +1
 Cl     2.34619295 +1  -0.16647058 +1   1.68177825 +1
  N    -2.63503480 +1  -1.97247956 +1  -1.71750908 +1
  N    -1.71458723 +1  -4.00524676 +1  -0.75280343 +1
  C    -2.87709691 +1  -3.27409070 +1  -1.15080747 +1
  C    -4.15959075 +1  -3.79335325 +1  -1.03109184 +1
  H    -4.33553631 +1  -4.77426819 +1  -0.59346665 +1
  C    -5.26772971 +1  -3.03116602 +1  -1.45994024 +1
  H    -6.27628763 +1  -3.40769754 +1  -1.36657328 +1
  C    -5.03217827 +1  -1.78390530 +1  -2.06957461 +1
  H    -5.90086116 +1  -1.19392123 +1  -2.38061780 +1
  C    -3.75926437 +1  -1.29045232 +1  -2.27088093 +1
  C    -3.47140418 +1  -0.06773223 +1  -3.07319657 +1
  H    -4.33916595 +1   0.59656879 +1  -3.12756993 +1
  H    -3.24194870 +1  -0.33640844 +1  -4.12655834 +1
  H    -2.63141186 +1   0.51113449 +1  -2.63590432 +1
  H    -1.75983667 +1  -1.86367276 +1  -2.24145454 +1
  H    -0.91202725 +1  -3.41478628 +1  -0.51565002 +1
  H    -1.90384361 +1  -4.62905803 +1   0.04103401 +1
  N    -9.03147545 +1  -0.00984449 +1  -0.48791413 +1
  N    -9.97152364 +1   1.85734511 +1  -1.69600056 +1
  C    -8.80521594 +1   1.24822394 +1  -1.13760549 +1
  C    -7.55696631 +1   1.84532148 +1  -1.19406397 +1
  H    -7.41222363 +1   2.76124498 +1  -1.74981041 +1
  C    -6.43744547 +1   1.18793905 +1  -0.63542637 +1
  H    -5.44157315 +1   1.61402039 +1  -0.68285185 +1
  C    -6.64061495 +1  -0.06437484 +1  -0.02647706 +1
  H    -5.75181436 +1  -0.60269124 +1   0.33780782 +1
  C    -7.88843413 +1  -0.64913671 +1   0.09281607 +1
  C    -8.14979636 +1  -1.94545676 +1   0.77242072 +1
  H    -7.21388414 +1  -2.52108721 +1   0.85142813 +1
  H    -8.49183413 +1  -1.80832928 +1   1.82289212 +1
  H    -8.86639725 +1  -2.56201007 +1   0.19233407 +1
  H    -9.89387000 +1  -0.06981439 +1   0.05622359 +1
  H   -10.69012638 +1   1.17292570 +1  -1.95296084 +1
  H    -9.75602866 +1   2.38641684 +1  -2.55241373 +1
 Tv     5.28441376 +1   9.45560290 +1  -7.21906196 +1 
 Tv    15.38811304 +1  -8.32893122 +1   5.16450404 +1 
 Tv    -0.89781862 +1  -0.44200229 +1  -3.79826871 +1