From 9fdfec1f437778d037daacecc747940dfe4309cf Mon Sep 17 00:00:00 2001 From: Norwid Behrnd Date: Tue, 16 Jan 2024 21:33:22 +0100 Subject: [PATCH] amend ligands/bidentate/dppe For the bidentate dppe ligand, the description by .cjson and SMILES string is complemented. To be consistent with the already present entry /ligands/monodentate/phosphine, Avogadro's charges on the SMILES string centred on P are removed. Signed-off-by: Norwid Behrnd --- ...ppe-1,2-bis(diphenylphosphino)ethane.cjson | 678 ++++++++++++++++++ .../dppe-1,2-bis(diphenylphosphino)ethane.png | Bin 10515 -> 12116 bytes ligands/bidentate/groups.smi | 1 + 3 files changed, 679 insertions(+) create mode 100644 ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson diff --git a/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson b/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson new file mode 100644 index 0000000..ca581f1 --- /dev/null +++ b/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson @@ -0,0 +1,678 @@ +{ + "atoms": { + "coords": { + "3d": [ + 1.2733, + -0.2323, + 0.1547, + 2.81, + -0.4058, + 0.2484, + 3.4608, + 0.9877, + 0.3557, + 3.5947, + 1.6318, + 1.6022, + 4.2313, + 2.8703, + 1.725, + 4.7129, + 3.5201, + 0.5963, + 4.5343, + 2.9412, + -0.6552, + 3.9048, + 1.6962, + -0.7749, + 3.3463, + -1.29, + -0.9199, + 4.5531, + -2.0978, + -0.4131, + 4.622, + -1.9386, + 1.1328, + 4.8541, + 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