Accuracy

Gd_(DIYNEE) r   6887 Gadolinium complex, CCDC: DIYNEE (Geo)

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    #  Species Formula
  6877 Gadolinium complex, CCDC: FUHQUU (Geo)C12H12O15Gd
  6878 Gadolinium complex, CCDC: TUFLUB (Geo)C12H15O15Gd
  6879 Gadolinium complex, CCDC: HEDMIM (Geo)C24H38N3O20Gd
  6880 Gadolinium complex, CCDC: LEJVEB (Geo)C12H16N6O20Gd
  6881 Gadolinium complex, CCDC: XIVFOX (Geo)C27H19N3O7F18Gd
  6882 Gadolinium complex, CCDC: FONMEA (Geo)C41H37N4O10F18Gd
  6883 Gadolinium complex, CCDC: ZIZNUR (Geo)C41H37N4O10F18Gd
  6884 Gadolinium complex, CCDC: WIRTUM (Geo)C39H105N4O3Si12Gd
  6885 Gadolinium complex, CCDC: JARBUZ (Geo)C14H25N3O14PSGd
  6886 Gadolinium complex, CCDC: GAKYAS (Geo)C14H26O12S2Gd
  6887 Gadolinium complex, CCDC: DIYNEE (Geo) C20H26O12S2Gd
  6888 Gadolinium complex, CCDC: NIVQEO (Geo)C41H35N4O10F18Cl2G
  6889 Gadolinium complex, CCDC: ADUPEU (Geo)C27H24N4O3Cl3Gd
  6890 Gadolinium complex, CCDC: PALHAL (Geo)C54H66N8O6Gd2
  6891 Gadolinium complex, CCDC: ZUNCAM (Geo)C36H38N8O10Gd2
  6892 Gadolinium complex, CCDC: CULNIG10 (Geo)C36H24O12Gd2
  6893 Gadolinium complex, CCDC: EHAXEQ (Geo)C66H46N4O12Gd2
  6894 Gadolinium complex, CCDC: YEWGEM (Geo)C54H98O14Gd2
  6895 Gadolinium complex, CCDC: NIGXAC (Geo)C42H34N8O14Gd2
  6896 Gadolinium complex, CCDC: ACAQGD (Geo)C12H26O16Gd2
  6897 Gadolinium complex, CCDC: PROPGD (Geo)C18H38O16Gd2


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PM7 SPARKLES CHARGE=1.0
Gadolinium complex, CCDC: DIYNEE
 <Gd-O2> <Gd-O3> <> <Gd-O4> <> <> <Gd-O5> <> <> <Gd-O6> <> <> <Gd-O7> GR=CCDC
 Gd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.33562596 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.37028463 +1  171.6202174 +1    0.0000000 +0     1     2     0
  O     2.38259998 +1   90.3991701 +1  108.8386118 +1     1     2     3
  O     2.38739998 +1   75.7364590 +1  -80.9836455 +1     1     2     3
  O     2.39829995 +1  120.5204681 +1 -165.8282045 +1     1     2     3
  O     2.39899995 +1   66.9412606 +1   16.2819371 +1     1     2     3
  O     4.66917586 +1   53.8229760 +1  -75.6105170 +1     1     2     3
  O     4.80534674 +1   71.1226914 +1  104.7466987 +1     1     2     3
  S     1.52975414 +1  152.6872835 +1    5.2719121 +1     2     1     3
  S     1.52244815 +1  152.6709430 +1  168.3943014 +1     3     1     2
  O     1.56915500 +1  105.4511721 +1  -28.7574150 +1    10     2     1
  O     1.61169796 +1  106.3036525 +1   41.8895858 +1    11     3     1
  O     1.45329495 +1  111.6654997 +1   94.5291644 +1    10     2     1
  O     1.43289159 +1  112.8559796 +1  -80.8545080 +1    11     3     1
  C     2.70314193 +1  112.4382573 +1 -113.8273915 +1    10     2     1
  C     1.37573031 +1   33.3796780 +1  -89.3160207 +1    16    10     2
  C     1.41975851 +1  120.0601550 +1 -179.6573543 +1    17    16    10
  C     1.37033811 +1  120.2737115 +1   -2.5109204 +1    18    17    16
  C     1.42240856 +1  120.6660009 +1    0.4318081 +1    19    18    17
  C     1.42153077 +1  121.6679804 +1 -179.3259758 +1    20    19    18
  C     1.37109481 +1  120.2537143 +1 -179.1122214 +1    21    20    19
  C     1.41889046 +1  120.5010182 +1    0.0853149 +1    22    21    20
  C     1.37017627 +1  120.3387757 +1   -0.1597642 +1    23    22    21
  C     1.41299689 +1  119.0705373 +1    1.3042065 +1    20    19    18
  C     2.71002171 +1  111.8601964 +1  124.6174735 +1    11     3     1
  C     1.37579333 +1   33.0113196 +1   91.5901872 +1    26    11     3
  C     1.42050494 +1  120.0390980 +1  178.5184874 +1    27    26    11
  C     1.37022285 +1  120.3141790 +1    1.7813506 +1    28    27    26
  C     1.42254357 +1  120.6606877 +1   -0.4562857 +1    29    28    27
  C     1.42155126 +1  121.6628334 +1  179.6693055 +1    30    29    28
  C     1.37117361 +1  120.2381126 +1  179.2497552 +1    31    30    29
  C     1.41884658 +1  120.5031748 +1   -0.1122408 +1    32    31    30
  C     1.37022192 +1  120.3373358 +1    0.1769807 +1    33    32    31
  C     1.41290352 +1  119.0541503 +1   -0.8876206 +1    30    29    28
  H     1.09940506 +1   88.6634465 +1   93.2853850 +1    16    10     2
  H     1.09494894 +1  120.3395414 +1  176.3802581 +1    18    17    16
  H     1.09172510 +1  120.6558327 +1  179.8270848 +1    19    18    17
  H     1.09073289 +1  118.8773691 +1    0.4564860 +1    21    20    19
  H     1.09314293 +1  120.7440930 +1  179.6663303 +1    22    21    20
  H     1.09203271 +1  118.7696940 +1  179.3498833 +1    23    22    21
  H     1.09059032 +1  120.8711780 +1  179.2779909 +1    24    23    22
  H     1.09843322 +1   89.0892609 +1  -89.2366436 +1    26    11     3
  H     1.09489173 +1  120.3665930 +1 -177.0648607 +1    28    27    26
  H     1.09138871 +1  120.6582058 +1 -179.9984194 +1    29    28    27
  H     1.09027144 +1  118.8784048 +1   -0.5779209 +1    31    30    29
  H     1.09279733 +1  120.7515102 +1 -179.8995143 +1    32    31    30
  H     1.09161169 +1  118.7911202 +1 -179.6310799 +1    33    32    31
  H     1.09023632 +1  120.8708412 +1 -179.6875740 +1    34    33    32
  H     1.41892206 +1  122.9861028 +1   -1.9995412 +1     7     1     2
  H     0.95174795 +1  146.0077599 +1 -170.5976144 +1     7     1     2
  H     0.93172960 +1  153.0190151 +1  -15.7441629 +1     6     1     2
  H     1.76127291 +1  123.5128800 +1  173.6033895 +1     6     1     2
  H     0.96135188 +1  136.2272057 +1  158.3167392 +1     9     1     2
  H     0.96145917 +1  110.8798872 +1   12.5876372 +1     9     1     2
  H     1.00337201 +1  128.2082340 +1  167.5766852 +1     4     1     2
  H     1.03966105 +1  136.6984335 +1  -12.2512214 +1     4     1     2
  H     0.99434730 +1   85.6933378 +1   14.3485878 +1     8     1     2
  H     0.96186067 +1  123.2888056 +1  -90.0745460 +1     8     1     2
  H     1.10111863 +1  133.5005933 +1   10.4635023 +1     5     1     2
  H     0.99245831 +1  133.6114283 +1 -169.6892652 +1     5     1     2