SCSD for refcode POCCIU retrieved from the porphyrin dataset using D4h symmetry

Table 1; SCSD parameters derived from the atom positions

Symm Sum (SCSD, Å) PCA Err PCA (1) PCA (2)
A1g 5.99 0.58 4.60 -2.85
A2g 0.06 0.03 -0.04 0.03
B1g 0.51 0.08 0.47 -0.06
B2g 0.91 0.03 0.89 -0.11
A1u 0.03 0.00 -0.02 0.01
A2u 11.75 0.50 -11.86 -0.35
B1u 0.84 0.01 0.87 -0.06
B2u 0.49 0.03 -0.49 0.05
Egx 0.14 0.04 0.11 0.06
Egy 0.15 0.13 -0.02 -0.04
Egx+y 0.12 0.07 -0.10 -0.01
Egx-y 0.15 0.11 -0.07 0.07
Eux 0.13 0.09 -0.04 -0.06
Euy 0.10 0.07 0.06 -0.01
Eux+y 0.09 0.06 -0.02 -0.05
Eux-y 0.16 0.10 -0.09 0.03

Mondrian diagram

Figure 1; Neoplastic representation of the SCSD parameters

Figure 2; Atom positions and symmetric decomposition modes

Table 2; Most similar in precalculated databases

CCDC link scsd link √Σ(S(1)-S(2))2
POCCIUPOCCIU0.0 Å
BUBPOEBUBPOE0.653 Å
XERTEUXERTEU0.73 Å
PAHJIUPAHJIU0.734 Å
ALUPUUALUPUU0.787 Å