1377 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
(Previous) tetrakis(Dimethylammonium) hexachloro-ruthenium(iii) chloride (ENIDAG)
(Back) Elements:
Ru 1
K 1
Cl 6
N 4
C 12
H 18
(Periodic Table)
(Next) Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
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