Single - crystal X - ray structure of Ag(C 75 H 12 N 2 O 4 ) 2 ] ( PF 6 ) · 5(C 6 H 6 ) ( Ag(BPCF ) 2 ( PF 6 ) ) . X - ray intensity data from a dark brown tablet were collected at 100(2 ) K using a Bruker D8 QUEST diffractometer equipped with a PHOTON 100 CMOS area detector and an Incoatec ' highbrilliance ' microfocus source ( Mo K α radiation , λ = 0.71073 Å ) . [ 3 ] The raw area detector data frames were reduced and corrected for absorption effects using the SAINT+ and SADABS programs . [ 3 ] Final unit cell parameters were determined by least - squares refinement of 9354 reflections taken from the dataset . The structure was solved by direct methods with SHELXS . [ 4 ] Subsequent difference Fourier calculations and full - matrix least - squares refinement against F 2 were performed with SHELXL-2014 [ 4 ] using OLEX2 . [ 5 ] The compound crystallizes in the monoclinic system . The pattern of systematic absences in the intensity data was consistent with the space group P2 1 /c , which was confirmed by structure solution . The asymmetric unit consists of one silver atom , one PF 6 anion , two independent Computational Details . Several DFT computational codes were employed to solve different tasks . Optimization of the molecular and periodic structures was performed at PBE / DZVP level of theory using CP2 K code [ 8][9][10][11 ] with Γ - point approximation for the solid state . Single point band structure calculations were performed at the PBE / DZ level of theory with the GPAW code . [ 11][12][13 ] The electron density was converged with k - mesh 4×4×1 for Zn 2 ( ZnTCPP ) and 2×2×1 for 1 . The