Time stamp: Sun Jul 12 08:52:02 2020 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)

867 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)

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(Back)          Elements: Cr 1 F 4 N 4 C 4 Cl 1 H 18 (Z = 2)     (Periodic Table)
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                      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         -348.4 calc'd using PM7
                                       PM7:    11.16   7.18   7.31  76.42  89.97  91.06    569.23  1.667         -404.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    12.56   8.65   8.53  70.00  85.94  93.86    865.07  1.097         -372.1 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 19:06:05 Feb 24 2020 @ 15:10:56 ARC file May 23 2020 @ 13:57:02
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4 UHF MS=3
 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)

 Cr     0.04495164 +1    0.0604813 +1    0.0228766 +1
  F     1.84408593 +1   -0.1073691 +1    0.0031798 +1
  F     0.12901644 +1    1.8675158 +1    0.0788863 +1
  F    -1.76810960 +1    0.0975778 +1   -0.0106053 +1
  F     0.09726472 +1    0.0379538 +1   -1.7929400 +1
  N    -0.14584721 +1   -2.0623804 +1    0.1677821 +1
  C     0.70633763 +1   -2.4394383 +1    1.3346771 +1
  C     0.57407528 +1   -1.4338316 +1    2.5227740 +1
  N    -0.03852655 +1   -0.1131708 +1    2.1525311 +1
 Cr    -5.54626838 +1    1.8858644 +1   -3.1532133 +1
  F    -3.73961488 +1    1.8750802 +1   -3.2034798 +1
  F    -5.56799629 +1    0.0800988 +1   -3.2419354 +1
  F    -7.34872403 +1    2.0445098 +1   -3.0576539 +1
  F    -5.46783204 +1    1.8339577 +1   -1.3369506 +1
  N    -5.59311947 +1    4.0164327 +1   -3.1873403 +1
  C    -4.70142522 +1    4.3686756 +1   -4.3351432 +1
  C    -4.80458749 +1    3.3831312 +1   -5.5382857 +1
  N    -5.62315722 +1    2.1583576 +1   -5.2652384 +1
  N    -2.87730788 +1   -1.8628322 +1   -6.2094751 +1
  C    -3.08751752 +1   -1.7772850 +1   -4.7166125 +1
  C    -2.35831916 +1   -0.5593057 +1   -4.1505608 +1
  N    -2.54335006 +1   -0.5501896 +1   -2.6498473 +1
  N     2.74909168 +1   -0.8924930 +1   -2.5348225 +1
  C     2.62696470 +1   -0.9287059 +1   -4.0401811 +1
  C     3.28175911 +1   -2.1966082 +1   -4.5920762 +1
  N     3.10451904 +1   -2.2079828 +1   -6.0938569 +1
 Cl     2.96349554 +1   -3.6865897 +1   -1.4577628 +1
 Cl    -2.73739131 +1   -3.3816265 +1   -1.4670870 +1
  H     0.15241064 +1   -2.5937356 +1   -0.6590785 +1
  H    -1.12833054 +1   -2.3298778 +1    0.3435034 +1
  H     0.46638511 +1   -3.4603352 +1    1.6963551 +1
  H     1.77339979 +1   -2.4546056 +1    0.9930788 +1
  H    -0.02002040 +1   -1.9077716 +1    3.3365517 +1
  H     1.60292794 +1   -1.2508109 +1    2.9168722 +1
  H     0.49945788 +1    0.6564341 +1    2.5793786 +1
  H    -0.99650879 +1   -0.0584885 +1    2.5255086 +1
  H    -5.26670223 +1    4.4994162 +1   -2.3430125 +1
  H    -6.55812231 +1    4.3623557 +1   -3.3584105 +1
  H    -3.64053127 +1    4.3771775 +1   -3.9698917 +1
  H    -4.93519011 +1    5.3943304 +1   -4.6945309 +1
  H    -3.76594070 +1    3.0669457 +1   -5.8083194 +1
  H    -5.22113233 +1    3.9282025 +1   -6.4149208 +1
  H    -5.21440423 +1    1.3503767 +1   -5.7543736 +1
  H    -6.57621940 +1    2.2849989 +1   -5.6425973 +1
  H    -3.06206860 +1   -2.8215092 +1   -6.5370617 +1
  H    -1.91685275 +1   -1.6052838 +1   -6.4760609 +1
  H    -3.52583922 +1   -1.2170913 +1   -6.7023359 +1
  H    -2.71769178 +1   -2.7140710 +1   -4.2197142 +1
  H    -4.18702786 +1   -1.7116069 +1   -4.5163241 +1
  H    -1.26529047 +1   -0.5880418 +1   -4.3774199 +1
  H    -2.75360047 +1    0.3836959 +1   -4.6103831 +1
  H    -1.94219012 +1   -1.2870604 +1   -2.2093237 +1
  H    -2.30148086 +1    0.3720418 +1   -2.2682004 +1
  H    -3.51559473 +1   -0.7686225 +1   -2.3783906 +1
  H     2.04063996 +1   -1.5210432 +1   -2.1047412 +1
  H     3.67604267 +1   -1.2133015 +1   -2.2172897 +1
  H     2.59656211 +1    0.0615824 +1   -2.1838891 +1
  H     1.54329908 +1   -0.8799755 +1   -4.3091562 +1
  H     3.10583162 +1   -0.0249011 +1   -4.5028803 +1
  H     2.83504897 +1   -3.1144578 +1   -4.1297084 +1
  H     4.37399376 +1   -2.2282619 +1   -4.3613418 +1
  H     3.26662770 +1   -3.1562697 +1   -6.4618640 +1
  H     3.77630449 +1   -1.5451512 +1   -6.5348278 +1
  H     2.15507821 +1   -1.9135716 +1   -6.3718761 +1
 Tv    11.15253847 +1   -0.3383188 +1   -0.0942858 +1 
 Tv     0.05268074 +1    4.5583440 +1    5.5464641 +1 
 Tv    -0.08096733 +1   -4.3996288 +1    5.8389980 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 UHF MS=3 PM6-D3H4 THREADS=1
 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW) (PM6-D3H4)

 Cr    -0.05903375 +1    0.2590421 +1    0.5290049 +1
  F     1.53197618 +1    0.2002771 +1    0.0406518 +1
  F    -0.14070987 +1    1.9353549 +1    0.5108851 +1
  F    -1.65205780 +1    0.2972666 +1    1.0235842 +1
  F    -0.48012453 +1    0.5263013 +1   -1.0686637 +1
  N    -0.21524615 +1   -1.9216918 +1    0.5453252 +1
  C     0.78347458 +1   -2.3595700 +1    1.5869187 +1
  C     0.62040552 +1   -1.5185131 +1    2.8724801 +1
  N     0.69916355 +1   -0.0519575 +1    2.5485374 +1
 Cr    -6.06920524 +1    2.1550923 +1   -3.0550454 +1
  F    -4.52615826 +1    1.9488521 +1   -2.4052262 +1
  F    -6.48035668 +1    0.5321864 +1   -3.1925582 +1
  F    -7.59076245 +1    2.3923369 +1   -3.6891296 +1
  F    -6.39616687 +1    2.6507190 +1   -1.4980090 +1
  N    -5.56675063 +1    4.2666594 +1   -3.3360917 +1
  C    -4.65752296 +1    4.2855636 +1   -4.5389328 +1
  C    -5.15232921 +1    3.2984803 +1   -5.6156630 +1
  N    -5.23618160 +1    1.8999973 +1   -5.0586538 +1
  N    -2.78626332 +1   -1.6471100 +1   -6.6672805 +1
  C    -3.24378800 +1   -1.7772542 +1   -5.2013811 +1
  C    -2.40400667 +1   -0.9094646 +1   -4.3288688 +1
  N    -2.89563818 +1   -1.2252261 +1   -2.6367078 +1
  N     2.92191951 +1   -1.5259838 +1   -2.5754013 +1
  C     2.58592921 +1   -1.2235572 +1   -4.0537235 +1
  C     3.48555154 +1   -2.0008402 +1   -4.9514286 +1
  N     3.00000696 +1   -1.6194841 +1   -6.6233134 +1
 Cl     1.85024664 +1   -3.9106300 +1   -1.4289917 +1
 Cl    -3.35705261 +1   -3.4116865 +1   -0.2832804 +1
  H     0.07625869 +1   -2.3173536 +1   -0.3805520 +1
  H    -1.15203501 +1   -2.3282892 +1    0.7823112 +1
  H     0.66110163 +1   -3.4448031 +1    1.8576123 +1
  H     1.82591882 +1   -2.2439722 +1    1.1718969 +1
  H    -0.36645421 +1   -1.7557988 +1    3.3634123 +1
  H     1.42043363 +1   -1.8235221 +1    3.6053581 +1
  H     1.67163971 +1    0.2941475 +1    2.7157408 +1
  H     0.08288480 +1    0.4622748 +1    3.2336071 +1
  H    -5.06234678 +1    4.7013559 +1   -2.5323221 +1
  H    -6.41794527 +1    4.8327787 +1   -3.5360609 +1
  H    -3.61046121 +1    4.0097389 +1   -4.2242421 +1
  H    -4.59304544 +1    5.3096781 +1   -4.9970871 +1
  H    -4.44369074 +1    3.3413939 +1   -6.4943997 +1
  H    -6.16336729 +1    3.6159495 +1   -5.9930574 +1
  H    -4.27114799 +1    1.4963581 +1   -5.0197287 +1
  H    -5.77359813 +1    1.3148799 +1   -5.7394112 +1
  H    -1.73838442 +1   -1.7045537 +1   -6.7129169 +1
  H    -3.12383202 +1   -0.6042611 +1   -7.0856135 +1
  H    -3.20627935 +1   -2.4042937 +1   -7.2507549 +1
  H    -3.14262110 +1   -2.8518553 +1   -4.9089479 +1
  H    -4.32576168 +1   -1.4852752 +1   -5.1708446 +1
  H    -1.34528600 +1   -1.1733157 +1   -4.2937829 +1
  H    -2.57729297 +1    0.1623386 +1   -4.4183108 +1
  H    -2.21917657 +1   -1.8825738 +1   -2.1982698 +1
  H    -2.86326842 +1   -0.3155380 +1   -2.1381954 +1
  H    -3.84834898 +1   -1.6282113 +1   -2.5798115 +1
  H     2.40624220 +1   -2.5165664 +1   -2.2189451 +1
  H     3.95863348 +1   -1.6414759 +1   -2.4689234 +1
  H     2.59423097 +1   -0.7405310 +1   -1.9703114 +1
  H     1.50991862 +1   -1.4987277 +1   -4.2061966 +1
  H     2.71242515 +1   -0.1233831 +1   -4.2183266 +1
  H     3.35200002 +1   -3.0827050 +1   -4.9149804 +1
  H     4.53166252 +1   -1.6923753 +1   -4.9456695 +1
  H     3.36715456 +1   -2.3802790 +1   -7.2277215 +1
  H     3.38975857 +1   -0.7061055 +1   -6.9259355 +1
  H     1.96399645 +1   -1.5871877 +1   -6.6930165 +1
 Tv    12.54113672 +1   -0.6410307 +1    0.2148990 +1 
 Tv    -0.41632311 +1    5.5053971 +1    6.6612246 +1 
 Tv     0.25876344 +1   -4.3042242 +1    7.3647643 +1