Time stamp: Thu Mar 11 08:55:57 2021 Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)

1685 Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.02   7.16  11.08  90.00 127.00  90.00    570.98  1.958           96.6 calc'd using PM7
                                       PM7:     8.84   7.10  12.24  89.46 128.98  91.06    597.12  1.872          -87.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.67   6.76  10.68  90.84 122.91  88.79    525.00  2.130           -2.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 18:20:04 Feb 23 2021 @ 15:23:22 ARC file Feb 24 2021 @ 14:44:29 
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/


  Optimized PM7 data set:
 MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)

  I    -0.18904780 +1    0.2380183 +1   -0.1846768 +1
  I     3.47667316 +1   -3.2478621 +1    4.8142648 +1
 Cu    -4.54001432 +1   -2.4001912 +1   -0.0450502 +1
  N    -4.65466202 +1    0.8237818 +1    0.0689707 +1
  C    -4.60723249 +1   -0.3311175 +1    0.0359614 +1
  N    -6.36106172 +1   -2.3443775 +1    1.0830584 +1
  H    -6.89084030 +1   -1.4964560 +1    0.8795846 +1
  H    -6.27844666 +1   -2.3805739 +1    2.0938392 +1
  C    -7.08480223 +1   -3.5501305 +1    0.5796871 +1
  H    -8.15103022 +1   -3.5696980 +1    0.8755014 +1
  H    -6.61288682 +1   -4.4617247 +1    1.0178150 +1
  C    -6.95226370 +1   -3.5657589 +1   -0.9566160 +1
  H    -7.30335376 +1   -2.6068984 +1   -1.3966489 +1
  H    -7.59071364 +1   -4.3611028 +1   -1.3882678 +1
  N    -5.50642937 +1   -3.7543443 +1   -1.2876966 +1
  H    -5.36887953 +1   -3.6579164 +1   -2.2894829 +1
  H    -5.21205723 +1   -4.7120118 +1   -1.0359538 +1
  N    -2.72293510 +1   -2.3939595 +1   -1.1502948 +1
  H    -2.20118931 +1   -1.5322651 +1   -0.9834517 +1
  H    -2.77648387 +1   -2.4902254 +1   -2.1616625 +1
  C    -1.99168822 +1   -3.5641126 +1   -0.5756733 +1
  H    -0.93271360 +1   -3.6120056 +1   -0.8950483 +1
  H    -2.47658614 +1   -4.5021632 +1   -0.9406203 +1
  C    -2.07701607 +1   -3.4815589 +1    0.9584146 +1
  H    -1.64389550 +1   -2.5304600 +1    1.3400554 +1
  H    -1.48380763 +1   -4.3002907 +1    1.4178231 +1
  N    -3.52158782 +1   -3.5504735 +1    1.3432634 +1
  H    -3.60929123 +1   -3.2947498 +1    2.3266944 +1
  H    -3.84925343 +1   -4.5263164 +1    1.2569184 +1
 Cu    -1.12118864 +1    1.2075472 +1    4.4926275 +1
  N    -1.10925447 +1   -2.6848171 +1    4.1993522 +1
  C    -1.02994140 +1   -3.8329899 +1    4.3113822 +1
  N    -2.94699008 +1    1.2076820 +1    5.5925326 +1
  H    -3.45565902 +1    2.0758595 +1    5.4161548 +1
  H    -2.91619142 +1    1.1081797 +1    6.6045266 +1
  C    -3.67861732 +1    0.0475932 +1    4.9990147 +1
  H    -4.74489041 +1    0.0112652 +1    5.2972453 +1
  H    -3.21074819 +1   -0.8944780 +1    5.3720179 +1
  C    -3.56365794 +1    0.1312507 +1    3.4661205 +1
  H    -3.98411136 +1    1.0871096 +1    3.0837930 +1
  H    -4.15801307 +1   -0.6806198 +1    2.9964328 +1
  N    -2.11320374 +1    0.0479131 +1    3.1018695 +1
  H    -2.00857163 +1    0.3092634 +1    2.1214862 +1
  H    -1.79527532 +1   -0.9327059 +1    3.1858496 +1
  N     0.68918455 +1    1.2694538 +1    3.3766922 +1
  H     1.24505218 +1    2.1003378 +1    3.5906718 +1
  H     0.59784663 +1    1.2739181 +1    2.3633716 +1
  C     1.39788902 +1    0.0395083 +1    3.8355382 +1
  H     2.45632870 +1    0.0000623 +1    3.5164897 +1
  H     0.89331073 +1   -0.8517257 +1    3.3900299 +1
  C     1.29860203 +1   -0.0003180 +1    5.3737758 +1
  H     1.69228152 +1    0.9337546 +1    5.8306449 +1
  H     1.91500285 +1   -0.8282384 +1    5.7756915 +1
  N    -0.14754219 +1   -0.1480126 +1    5.7228097 +1
  H    -0.26690810 +1   -0.0587652 +1    6.7301099 +1
  H    -0.46157366 +1   -1.0990616 +1    5.4711332 +1
 Tv     8.83964469 +1    0.1137136 +1    0.1690436 +1 
 Tv    -0.22295206 +1    7.0969719 +1   -0.0075665 +1 
 Tv    -7.51358770 +1   -0.1317102 +1   -9.6580479 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) UHF MS=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ) (PM6-D3H4)

  I    -0.12793585 +1    0.1145158 +1   -0.0667444 +1
  I     2.97504204 +1   -3.2422569 +1    4.3457371 +1
 Cu    -4.47465883 +1   -2.2491850 +1    0.0553689 +1
  N    -4.46878360 +1    0.7739449 +1    0.0151966 +1
  C    -4.50448899 +1   -0.3815892 +1    0.0132940 +1
  N    -6.17395732 +1   -2.1731868 +1    1.0516932 +1
  H    -6.78270356 +1   -1.3414362 +1    0.7772291 +1
  H    -6.07210659 +1   -2.1825084 +1    2.1076519 +1
  C    -6.89332243 +1   -3.4355782 +1    0.6596146 +1
  H    -7.92336655 +1   -3.4608669 +1    1.0951268 +1
  H    -6.31398318 +1   -4.3209326 +1    1.0503493 +1
  C    -7.00462309 +1   -3.5185008 +1   -0.8752231 +1
  H    -7.60832973 +1   -2.6588728 +1   -1.2633567 +1
  H    -7.52876261 +1   -4.4896658 +1   -1.1075497 +1
  N    -5.62980375 +1   -3.4685421 +1   -1.4852737 +1
  H    -5.71782810 +1   -3.1485372 +1   -2.4629210 +1
  H    -5.27325159 +1   -4.4424723 +1   -1.4742560 +1
  N    -2.78304193 +1   -2.1608678 +1   -0.9699361 +1
  H    -2.13872522 +1   -1.3582416 +1   -0.6853048 +1
  H    -2.91273573 +1   -2.1248064 +1   -2.0177646 +1
  C    -2.08884952 +1   -3.4491655 +1   -0.6196147 +1
  H    -1.05696221 +1   -3.4843327 +1   -1.0518604 +1
  H    -2.67836843 +1   -4.3088397 +1   -1.0464756 +1
  C    -1.98825157 +1   -3.5709574 +1    0.9149284 +1
  H    -1.37282103 +1   -2.7299639 +1    1.3246115 +1
  H    -1.47836160 +1   -4.5544853 +1    1.1350777 +1
  N    -3.36174541 +1   -3.5137332 +1    1.5292015 +1
  H    -3.25296858 +1   -3.2504959 +1    2.5254817 +1
  H    -3.75527615 +1   -4.4742190 +1    1.4677855 +1
 Cu    -1.19670395 +1    1.1261156 +1    4.3561766 +1
  N    -1.20267574 +1   -2.6140344 +1    4.4824922 +1
  C    -1.27966804 +1   -3.7663575 +1    4.4400634 +1
  N    -2.85682183 +1    1.2668877 +1    5.3958060 +1
  H    -3.44683208 +1    2.1015328 +1    5.0937024 +1
  H    -2.73983148 +1    1.3125908 +1    6.4443584 +1
  C    -3.61192151 +1    0.0135228 +1    5.0491348 +1
  H    -4.64109165 +1    0.0402795 +1    5.4870763 +1
  H    -3.05645901 +1   -0.8677921 +1    5.4765752 +1
  C    -3.72344144 +1   -0.1008022 +1    3.5154231 +1
  H    -4.25372248 +1    0.8007799 +1    3.1088877 +1
  H    -4.32792584 +1   -1.0248949 +1    3.2921346 +1
  N    -2.35428085 +1   -0.1641617 +1    2.8936625 +1
  H    -2.45754354 +1    0.0896458 +1    1.8913453 +1
  H    -2.02318029 +1   -1.1422898 +1    2.9678801 +1
  N     0.49666900 +1    1.2450622 +1    3.3628586 +1
  H     1.06327384 +1    2.0942572 +1    3.6702206 +1
  H     0.41139271 +1    1.2649024 +1    2.3102651 +1
  C     1.24708891 +1    0.0015048 +1    3.7478993 +1
  H     2.27779776 +1    0.0148516 +1    3.3146302 +1
  H     0.68667694 +1   -0.8904900 +1    3.3467183 +1
  C     1.34896682 +1   -0.0813104 +1    5.2833965 +1
  H     1.90662484 +1    0.8111664 +1    5.6725174 +1
  H     1.92065670 +1   -1.0232128 +1    5.5167753 +1
  N    -0.02508536 +1   -0.1057175 +1    5.8914867 +1
  H     0.05473899 +1    0.2335233 +1    6.8636699 +1
  H    -0.35862227 +1   -1.0840057 +1    5.8862429 +1
 Tv     8.66557981 +1   -0.0241726 +1   -0.1281651 +1 
 Tv     0.16263678 +1    6.7586045 +1    0.0374268 +1 
 Tv    -5.93104070 +1    0.0345704 +1   -8.8756009 +1