PMID- 32148866
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20240328
IS  - 2056-9890 (Print)
IS  - 2056-9890 (Electronic)
VI  - 76
IP  - Pt 3
DP  - 2020 Mar 1
TI  - Crystal structure of imidazo[1,5-a]pyridinium-based hybrid salt 
      (C(13)H(12)N(3))(2)[MnCl(4)].
PG  - 309-313
LID - 10.1107/S2056989020001425 [doi]
AB  - A new organic-inorganic hybrid salt [L](2)[MnCl(4)] (I) where L (+) is the 
      2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridinium cation, is built of discrete 
      organic cations and tetra-chlorido-manganate(II) anions. The L (+) cation was 
      formed in situ in the oxidative cyclo-condensation of 2-pyridine-carbaldehyde and 
      CH(3)NH(2).HCl in methanol. The structure was refined as a two-component twin 
      using PLATON (Spek, 2020 black triangle right) to de-twin the data. The twin law (-1 0 0 0 - 1 0 0.5 
      0 1) was applied in the refinement where the twin component fraction refined to 
      0.155 (1). The compound crystallizes in the space group P2(1)/c with two 
      crystallographically non-equivalent cations in the asymmetric unit, which possess 
      similar structural conformations. The fused pyridinium and imidazolium rings of 
      the cations are virtually coplanar [dihedral angles are 0.89 (18) and 
      0.78 (17) degrees ]; the pendant pyridyl rings are twisted by 36.83 (14) and 36.14 (13) degrees  
      with respect to the planes of the remaining atoms of the cations. The 
      tetra-hedral MnCl(4) (2-) anion is slightly distorted with the Mn-Cl distances 
      falling in the range 2.3469 (10)-2.3941 (9) A. The distortion value of 0.044 
      relative to the ideal tetra-hedron was obtained by continuous shape measurement 
      (CShM) analysis. In the crystal, the cations and anions form separate stacks 
      propagating along the a-axis direction. The organic cations display weak pi-pi 
      stacking. The anions, which are stacked identically one above the other, 
      demonstrate loose packing; the minimum Mncdots, three dots, centeredMn separation in the cation stack is 
      approximately 7.49 A. The investigation of the fluorescent properties of a 
      powdered sample of (I) showed no emission. X-band EPR data for (I) at 293 and 
      77 K revealed broad fine structure signals, indicating moderate zero-field 
      splitting.
CI  - (c) Vassilyeva et al. 2020.
FAU - Vassilyeva, Olga Yu
AU  - Vassilyeva OY
AUID- ORCID: 0000-0002-4315-8399
AD  - Department of Chemistry, Taras Shevchenko National University of Kyiv, 64/13 
      Volodymyrska Street, Kyiv 01601, Ukraine.
FAU - Buvaylo, Elena A
AU  - Buvaylo EA
AD  - Department of Chemistry, Taras Shevchenko National University of Kyiv, 64/13 
      Volodymyrska Street, Kyiv 01601, Ukraine.
FAU - Kokozay, Vladimir N
AU  - Kokozay VN
AD  - Department of Chemistry, Taras Shevchenko National University of Kyiv, 64/13 
      Volodymyrska Street, Kyiv 01601, Ukraine.
FAU - Petrusenko, Svitlana R
AU  - Petrusenko SR
AD  - Department of Chemistry, Taras Shevchenko National University of Kyiv, 64/13 
      Volodymyrska Street, Kyiv 01601, Ukraine.
FAU - Melnyk, Andrii K
AU  - Melnyk AK
AD  - Institute for Sorption and Problems of Endoecology, the National Academy of 
      Sciences of Ukraine, 13 General Naumov str., Kyiv 03164, Ukraine.
FAU - Skelton, Brian W
AU  - Skelton BW
AD  - School of Molecular Sciences, M310, University of Western Australia, Perth, WA 
      6009, Australia.
LA  - eng
PT  - Journal Article
DEP - 20200206
PL  - England
TA  - Acta Crystallogr E Crystallogr Commun
JT  - Acta crystallographica. Section E, Crystallographic communications
JID - 101648987
PMC - PMC7057380
OTO - NOTNLM
OT  - MnII
OT  - crystal structure
OT  - organic-inorganic hybrid
OT  - tetra-halometallate
OT  - pi-pi stacking
EDAT- 2020/03/10 06:00
MHDA- 2020/03/10 06:01
PMCR- 2020/02/06
CRDT- 2020/03/10 06:00
PHST- 2020/01/22 00:00 [received]
PHST- 2020/01/31 00:00 [accepted]
PHST- 2020/03/10 06:00 [entrez]
PHST- 2020/03/10 06:00 [pubmed]
PHST- 2020/03/10 06:01 [medline]
PHST- 2020/02/06 00:00 [pmc-release]
AID - lh5945 [pii]
AID - 10.1107/S2056989020001425 [doi]
PST - epublish
SO  - Acta Crystallogr E Crystallogr Commun. 2020 Feb 6;76(Pt 3):309-313. doi: 
      10.1107/S2056989020001425. eCollection 2020 Mar 1.