Formula:

C17 H12 Ag2 O11

Crystal density:

2.4 g/cc

Color:

colorless

OMDB ID:

28644

COD ID:

7205226

Publication details:

Coordination polymers of flexible tetracarboxylic acids with metal ions. II. Supramolecular assemblies of 5,5′-methylene- and 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with d-transition metals

Publisher:

CrystEngComm, 2011, vol: 13, page: 350

Version History:

No changes

Crystallographic Information

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a 8.55940(10)
b 9.7574(2)
c 11.5046(2)
α 67.7013(9)
β 81.9196(8)
γ 71.4140(11)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.9969
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  18.93
Effective heavy hole mass (me)  18.93
Effective electron mass (me)  4.39
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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