Time stamp: Thu Mar 11 08:55:57 2021
catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
1441 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
(Previous) bis(1,4-bis(1-Azonia-3-azacyclohexen-2-yl)benzene) hexacyano-ruthenium(ii) octahydrate (WUGSEW01)
(Back) Elements:
Ru 1
K 1
Cl 6
N 4
C 12
H 18
(Periodic Table)
(Next) cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
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 -27.1 calc'd using PM7
PM7: 7.43 9.90 7.49 66.56 83.33 93.57 498.42 1.903 -175.9 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.52 10.95 7.36 78.74 85.69 98.63 661.02 1.435 -154.0 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 02:53:27 |
Feb 25 2021 @ 14:29:58
ARC file |
Feb 28 2021 @ 10:58:06 |
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
catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(ii)) (SIBPOJ)
Ru 0.15823279 +1 0.0643237 +1 -0.1429368 +1
K -2.24833507 +1 1.6221007 +1 2.3841477 +1
Cl -0.43670116 +1 -0.4414961 +1 -2.2786518 +1
Cl 0.93486904 +1 -2.0471757 +1 0.3214832 +1
Cl 2.33003737 +1 0.6720829 +1 -0.3758688 +1
Cl 0.62350144 +1 0.4939298 +1 2.2467674 +1
Cl -0.87191229 +1 2.0868697 +1 -0.3594721 +1
Cl -2.17492189 +1 -0.6611144 +1 0.3366738 +1
N -3.29985086 +1 -1.8755260 +1 -2.1138689 +1
N -2.63372346 +1 -3.5677850 +1 -0.6316339 +1
C -3.60274003 +1 -2.9761383 +1 -1.3547998 +1
C -4.95014528 +1 -3.5291432 +1 -1.4101227 +1
H -5.17135085 +1 -4.4553123 +1 -0.8921171 +1
C -5.95485913 +1 -2.8353367 +1 -2.1239264 +1
H -6.96869658 +1 -3.2433654 +1 -2.0976439 +1
C -5.65497910 +1 -1.7015821 +1 -2.8104434 +1
H -6.39383120 +1 -1.1343856 +1 -3.3772066 +1
C -4.28562254 +1 -1.1775310 +1 -2.7934164 +1
C -3.91864969 +1 0.1241273 +1 -3.3733421 +1
H -4.80500549 +1 0.7182590 +1 -3.6416351 +1
H -3.29868338 +1 0.0151370 +1 -4.2831572 +1
H -3.33620902 +1 0.7427043 +1 -2.6660105 +1
H -2.36003026 +1 -1.4465451 +1 -2.0519411 +1
H -1.72570432 +1 -3.1324915 +1 -0.4772722 +1
H -2.84378897 +1 -4.3767813 +1 -0.0164679 +1
N -8.17415382 +1 -0.1633110 +1 -0.1696107 +1
N -8.83124433 +1 1.5232841 +1 -1.6637996 +1
C -7.86681159 +1 0.9297770 +1 -0.9382858 +1
C -6.51199851 +1 1.4668097 +1 -0.9038204 +1
H -6.28701972 +1 2.3848864 +1 -1.4372110 +1
C -5.50626431 +1 0.7696391 +1 -0.1928018 +1
H -4.48621663 +1 1.1643021 +1 -0.2325576 +1
C -5.81187963 +1 -0.3564942 +1 0.5012485 +1
H -5.07066088 +1 -0.9302600 +1 1.0595710 +1
C -7.18703067 +1 -0.8636129 +1 0.5056862 +1
C -7.56342272 +1 -2.1518295 +1 1.1106154 +1
H -6.68851721 +1 -2.7114080 +1 1.4718875 +1
H -8.25498403 +1 -2.0266059 +1 1.9639768 +1
H -8.07796145 +1 -2.8087849 +1 0.3860521 +1
H -9.13303169 +1 -0.5658247 +1 -0.1829004 +1
H -9.75290901 +1 1.1145974 +1 -1.7912762 +1
H -8.61209335 +1 2.3233697 +1 -2.2902087 +1
Tv 3.65558675 +1 6.1172468 +1 -2.1154295 +1
Tv 7.93404410 +1 -3.9744256 +1 4.3835382 +1
Tv 4.66182529 +1 -3.3835111 +1 -4.7824516 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ) (PM6-D3H4)
Ru 0.28892203 +1 0.1741294 +1 0.0502895 +1
K -1.38786609 +1 1.7685628 +1 2.8559039 +1
Cl -0.36746404 +1 0.4114420 +1 -2.2389423 +1
Cl 0.61949756 +1 -2.1305420 +1 0.0752542 +1
Cl 2.27938197 +1 0.9988331 +1 -0.8796479 +1
Cl 0.96365839 +1 -0.1245038 +1 2.2445769 +1
Cl -0.14871463 +1 2.4605998 +1 -0.0878742 +1
Cl -1.76222697 +1 -0.6467105 +1 0.8864465 +1
N -3.35668188 +1 -1.7813854 +1 -1.7646234 +1
N -2.74521296 +1 -3.5057077 +1 -0.2364901 +1
C -3.66413683 +1 -2.9223110 +1 -1.0475572 +1
C -4.99466253 +1 -3.5349046 +1 -1.1917242 +1
H -5.23196916 +1 -4.4193641 +1 -0.6034537 +1
C -5.94264980 +1 -2.9413951 +1 -2.0570492 +1
H -6.93738784 +1 -3.3931871 +1 -2.1264969 +1
C -5.62226731 +1 -1.8240739 +1 -2.7732260 +1
H -6.31984561 +1 -1.3329313 +1 -3.4526731 +1
C -4.28201992 +1 -1.2090814 +1 -2.6473413 +1
C -3.89465658 +1 -0.0338815 +1 -3.4450075 +1
H -4.74704355 +1 0.6931422 +1 -3.4811913 +1
H -3.66851969 +1 -0.3754850 +1 -4.4972810 +1
H -2.99536466 +1 0.4912485 +1 -3.0394018 +1
H -2.45284760 +1 -1.2910628 +1 -1.6117969 +1
H -1.83620564 +1 -3.0594444 +1 -0.0167146 +1
H -3.00888171 +1 -4.3606730 +1 0.3048118 +1
N -8.29966282 +1 -0.2019495 +1 -0.3952191 +1
N -9.01186404 +1 1.6070953 +1 -1.8219142 +1
C -7.95237526 +1 0.9644630 +1 -1.1397308 +1
C -6.67722503 +1 1.4906558 +1 -1.0702919 +1
H -6.43006163 +1 2.4069841 +1 -1.6004833 +1
C -5.67349569 +1 0.8274494 +1 -0.3100211 +1
H -4.67487488 +1 1.2408281 +1 -0.2742774 +1
C -5.98474039 +1 -0.3654753 +1 0.3571906 +1
H -5.21461812 +1 -0.8858295 +1 0.9224271 +1
C -7.27116422 +1 -0.9015859 +1 0.2958209 +1
C -7.67153363 +1 -2.1695881 +1 0.9714814 +1
H -6.78431507 +1 -2.8331422 +1 1.1046853 +1
H -8.09669236 +1 -1.9294258 +1 1.9772921 +1
H -8.44785481 +1 -2.7210363 +1 0.3866128 +1
H -9.13164257 +1 -0.7310295 +1 -0.6761748 +1
H -9.78428967 +1 1.0133643 +1 -2.1470504 +1
H -8.70512022 +1 2.3126217 +1 -2.5129908 +1
Tv 3.96074460 +1 7.0831586 +1 -2.5776720 +1
Tv 8.40719642 +1 -4.8224803 +1 5.0951957 +1
Tv 3.39904784 +1 -3.2864383 +1 -5.6333426 +1