Time stamp: Thu Mar 11 08:55:57 2021
Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
870 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
(Previous) trans-Difluoro-bis(ethylenediamine)-chromium(iii) chloride (BAVGUA10)
(Back) Elements:
Cr 1
F 4
N 4
C 4
Cl 1
H 18
(Z = 2)
(Periodic Table)
(Next) Chromium(ii) dichloride (CrCl2) (ICSD 15468)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.51 7.36 7.54 79.86 90.00 90.37 574.43 1.652 -354.6 calc'd using PM7
PM7: 11.16 7.17 7.31 76.41 89.97 91.06 569.07 1.667 -411.9 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 12.62 8.36 8.99 72.28 85.98 92.92 899.16 1.055 -371.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 19:59:00 |
Feb 23 2021 @ 18:33:26
ARC file |
Feb 24 2021 @ 21:39:29 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
Cr 0.04426406 +1 0.0596718 +1 0.0237354 +1
F 1.84491642 +1 -0.1060995 +1 0.0042820 +1
F 0.12778793 +1 1.8686317 +1 0.0777111 +1
F -1.76712616 +1 0.0990818 +1 -0.0115562 +1
F 0.09833171 +1 0.0390437 +1 -1.7938009 +1
N -0.14541616 +1 -2.0612267 +1 0.1685458 +1
C 0.70584767 +1 -2.4402914 +1 1.3338592 +1
C 0.57325441 +1 -1.4331794 +1 2.5217313 +1
N -0.03791802 +1 -0.1140330 +1 2.1514146 +1
Cr -5.54527233 +1 1.8867301 +1 -3.1522027 +1
F -3.73858415 +1 1.8762836 +1 -3.2021687 +1
F -5.56680093 +1 0.0791925 +1 -3.2429323 +1
F -7.34769586 +1 2.0430537 +1 -3.0586877 +1
F -5.46667682 +1 1.8329735 +1 -1.3358414 +1
N -5.59244552 +1 4.0160452 +1 -3.1867581 +1
C -4.70203322 +1 4.3692799 +1 -4.3359088 +1
C -4.80544893 +1 3.3823520 +1 -5.5392174 +1
N -5.62398554 +1 2.1590483 +1 -5.2642054 +1
N -2.87623103 +1 -1.8641686 +1 -6.2116645 +1
C -3.08642050 +1 -1.7782560 +1 -4.7176325 +1
C -2.35743301 +1 -0.5600801 +1 -4.1496583 +1
N -2.54424857 +1 -0.5489643 +1 -2.6479965 +1
N 2.74826013 +1 -0.8907537 +1 -2.5327787 +1
C 2.62597238 +1 -0.9294102 +1 -4.0407939 +1
C 3.28072538 +1 -2.1957455 +1 -4.5913596 +1
N 3.10334989 +1 -2.2091945 +1 -6.0959775 +1
Cl 2.96225409 +1 -3.6882281 +1 -1.4563669 +1
Cl -2.73844385 +1 -3.3832957 +1 -1.4658939 +1
H 0.15369272 +1 -2.5923372 +1 -0.6600868 +1
H -1.12960235 +1 -2.3308850 +1 0.3422355 +1
H 0.46513030 +1 -3.4594610 +1 1.6973721 +1
H 1.77457033 +1 -2.4558741 +1 0.9941667 +1
H -0.01901792 +1 -1.9088179 +1 3.3354324 +1
H 1.60185309 +1 -1.2518301 +1 2.9178713 +1
H 0.49849484 +1 0.6553567 +1 2.5783211 +1
H -0.99765605 +1 -0.0595221 +1 2.5244328 +1
H -5.26540228 +1 4.5003944 +1 -2.3420032 +1
H -6.55692507 +1 4.3632815 +1 -3.3592956 +1
H -3.64151633 +1 4.3781764 +1 -3.9711109 +1
H -4.93421803 +1 5.3952994 +1 -4.6956732 +1
H -3.76696720 +1 3.0658464 +1 -5.8093049 +1
H -5.22017074 +1 3.9271640 +1 -6.4161595 +1
H -5.21554848 +1 1.3493972 +1 -5.7532074 +1
H -6.57531583 +1 2.2840328 +1 -5.6413564 +1
H -3.06094619 +1 -2.8226347 +1 -6.5382884 +1
H -1.91575941 +1 -1.6041461 +1 -6.4772552 +1
H -3.52666761 +1 -1.2160593 +1 -6.7033807 +1
H -2.71663596 +1 -2.7151166 +1 -4.2208294 +1
H -4.18594388 +1 -1.7128268 +1 -4.5174268 +1
H -1.26426580 +1 -0.5890689 +1 -4.3762002 +1
H -2.75244060 +1 0.3844981 +1 -4.6093085 +1
H -1.94311163 +1 -1.2881219 +1 -2.2104059 +1
H -2.30022573 +1 0.3711806 +1 -2.2668916 +1
H -3.51695143 +1 -0.7674889 +1 -2.3793586 +1
H 2.03959471 +1 -1.5199803 +1 -2.1035149 +1
H 3.67695510 +1 -1.2142333 +1 -2.2162092 +1
H 2.59556597 +1 0.0628191 +1 -2.1848390 +1
H 1.54216980 +1 -0.8810139 +1 -4.3080523 +1
H 3.10467540 +1 -0.0239598 +1 -4.5017929 +1
H 2.83385423 +1 -3.1135414 +1 -4.1307472 +1
H 4.37294608 +1 -2.2294671 +1 -4.3623488 +1
H 3.26553960 +1 -3.1554361 +1 -6.4609038 +1
H 3.77539307 +1 -1.5444293 +1 -6.5357790 +1
H 2.15398370 +1 -1.9126494 +1 -6.3730147 +1
Tv 11.15353065 +1 -0.3366852 +1 -0.0955333 +1
Tv 0.05196835 +1 4.5550581 +1 5.5429973 +1
Tv -0.07933403 +1 -4.4005985 +1 5.8413399 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) UHF MS=3 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW) (PM6-D3H4)
Cr -0.08637737 +1 0.2891525 +1 0.5238719 +1
F 1.50626591 +1 0.1983950 +1 0.0267036 +1
F -0.17735586 +1 1.9621236 +1 0.5308778 +1
F -1.63320833 +1 0.2134653 +1 1.1527553 +1
F -0.54171649 +1 0.5497722 +1 -1.0686139 +1
N -0.13212801 +1 -1.8808545 +1 0.4618508 +1
C 0.78898628 +1 -2.3510306 +1 1.5598317 +1
C 0.59238975 +1 -1.5109301 +1 2.8400320 +1
N 0.66322551 +1 -0.0377176 +1 2.5318128 +1
Cr -6.07774228 +1 2.0875358 +1 -3.0646614 +1
F -4.50178292 +1 1.8525186 +1 -2.5382636 +1
F -6.48782947 +1 0.4770214 +1 -2.8055161 +1
F -7.51807209 +1 2.4911147 +1 -3.7980918 +1
F -6.58389796 +1 2.2121257 +1 -1.4919167 +1
N -5.49684116 +1 4.1838065 +1 -3.3006789 +1
C -4.62537728 +1 4.2564087 +1 -4.5305264 +1
C -5.14707512 +1 3.2964901 +1 -5.6169283 +1
N -5.24312445 +1 1.8921614 +1 -5.0766932 +1
N -2.82776711 +1 -1.4458247 +1 -6.6857569 +1
C -3.22286306 +1 -1.7397086 +1 -5.2182045 +1
C -2.37395629 +1 -0.9247018 +1 -4.3097748 +1
N -2.87401997 +1 -1.2264893 +1 -2.6265903 +1
N 2.90951077 +1 -1.5721239 +1 -2.5616057 +1
C 2.57600760 +1 -1.2349400 +1 -4.0314961 +1
C 3.47306829 +1 -1.9886147 +1 -4.9496810 +1
N 2.97953242 +1 -1.6086716 +1 -6.6275594 +1
Cl 2.01041316 +1 -3.9483791 +1 -1.2540904 +1
Cl -3.27125002 +1 -3.4475369 +1 -0.0215521 +1
H 0.23151677 +1 -2.2528160 +1 -0.4451867 +1
H -1.08425637 +1 -2.2826402 +1 0.6249795 +1
H 0.60450888 +1 -3.4313842 +1 1.8165214 +1
H 1.85535571 +1 -2.2717847 +1 1.2002525 +1
H -0.40657558 +1 -1.7522474 +1 3.2968732 +1
H 1.38701272 +1 -1.8088425 +1 3.5821776 +1
H 1.65456705 +1 0.2853164 +1 2.6326636 +1
H 0.10577453 +1 0.4790810 +1 3.2531987 +1
H -4.97134619 +1 4.5815239 +1 -2.4974484 +1
H -6.33532719 +1 4.7879779 +1 -3.4559423 +1
H -3.57013595 +1 3.9824569 +1 -4.2549771 +1
H -4.60222580 +1 5.2974893 +1 -4.9593276 +1
H -4.44445654 +1 3.3453566 +1 -6.5022734 +1
H -6.16128344 +1 3.6303380 +1 -5.9725024 +1
H -4.29302054 +1 1.4586705 +1 -5.0929886 +1
H -5.83685449 +1 1.3353156 +1 -5.7319063 +1
H -1.80893379 +1 -1.6658705 +1 -6.8057625 +1
H -3.02409790 +1 -0.3245252 +1 -6.9470976 +1
H -3.39308365 +1 -2.0144301 +1 -7.3474026 +1
H -3.07155620 +1 -2.8364343 +1 -5.0354971 +1
H -4.30893176 +1 -1.4855505 +1 -5.1218044 +1
H -1.32349426 +1 -1.2231116 +1 -4.2716007 +1
H -2.52210624 +1 0.1534829 +1 -4.3870960 +1
H -2.18443553 +1 -1.8319809 +1 -2.1437533 +1
H -2.91071297 +1 -0.3015571 +1 -2.1548715 +1
H -3.81040705 +1 -1.6710809 +1 -2.5890519 +1
H 2.48045126 +1 -2.6036460 +1 -2.2444949 +1
H 3.95241393 +1 -1.6062632 +1 -2.4510324 +1
H 2.51349693 +1 -0.8453016 +1 -1.9242746 +1
H 1.50204010 +1 -1.5139355 +1 -4.1880084 +1
H 2.70979226 +1 -0.1305214 +1 -4.1695679 +1
H 3.34212378 +1 -3.0730515 +1 -4.9314076 +1
H 4.51657200 +1 -1.6696548 +1 -4.9506658 +1
H 3.37489988 +1 -2.3565469 +1 -7.2299132 +1
H 3.34026283 +1 -0.6835976 +1 -6.9291413 +1
H 1.94542510 +1 -1.6150701 +1 -6.6992096 +1
Tv 12.60251323 +1 -0.5806948 +1 0.1907585 +1
Tv -0.26277380 +1 5.6078595 +1 6.1995091 +1
Tv 0.30612992 +1 -4.5032115 +1 7.7782534 +1