cMOF Evidence Base
Diffraction Structure — Effect on Schottky behaviour of 1D coordination polymers by altering para-substituents on benzoate ligands

Measurement evidence

Diffraction Structure

Effect on Schottky behaviour of 1D coordination polymers by altering para-substituents on benzoate ligands · Islam S., Datta J., Ahmed F. et al. · New Journal of Chemistry · 2018 · 13971-13977

4 measurement groups · 44 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Powder X-ray diffraction on Bruker D8 Advance with Cu Kalpha radiation.

X-ray diffraction and scattering

Compound 1 yellow block crystals · Single Crystal

Freshly prepared sample; 2theta range 5-50 degrees; comparison with simulated single-crystal pattern.

Temperature
room temperature
Context
pristine framework
Measurement source
13972; 13976 · Materials and physical method; TGA and PXRD · Fig. S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase purityPXRD pattern in good agreement with simulated single-crystal data——Text
Qualitative		13976 · TGA and PXRD · Fig. S6

Single-crystal X-ray diffraction on SuperNova AtlasS2 with monochromatic Cu Kalpha radiation; solved with ShelXT/Olex2.

X-ray diffraction and scattering

Compound 1 yellow block crystals · Single Crystal

Single crystal of compound 1; non-hydrogen atoms anisotropic; H atoms riding model.

Context
pristine framework crystal
Measurement source
13972 · General X-ray crystallography · Fig. 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
alpha angle109.0940(17) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
beta angle100.0158(19) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell a12.0190(3) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell b14.1254(2) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell c16.0929(4) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
calculated density1.586 g cm^-3——SI Table
Exact Reported		p006 · Supporting Information · Table S1
formula weight2366.54——SI Table
Exact Reported		p006 · Supporting Information · Table S1
gamma angle98.6977(16) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
C-H...Cl contact distanceH...Cl = 2.786 Angstrom——Text
Exact Reported		13973 · Results and discussion · Fig. 3
C-H...Cl D...A distance3.489(3) A——SI Table
Exact Reported		p010 · Supporting Information · Table S5
centre distance between adjacent-chain {Zn6} clustersMarked as a best value within this paper14.125 Angstrom——Text
Exact Reported		13973 · Results and discussion · Fig. S3
absorption coefficient4.218 mm^-1——SI Table
Exact Reported		p006 · Supporting Information · Table S1
pi-pi centroid distance R1 to R23.680 A——SI Table
Exact Reported		p010 · Supporting Information · Table S6
pi-pi centroid distance R2 to R33.900 A——SI Table
Exact Reported		p010 · Supporting Information · Table S6
final R1 indexR1 = 0.0436——SI Table
Exact Reported		p006 · Supporting Information · Table S1
single-crystal XRD measurement temperature293(2) K—(2) KText
Exact Reported		CIF data_SI01
space group and Ztriclinic P-1, Z = 1——Text
Exact Reported		13972 · Results and discussion
shortest O-H...O hydrogen-bond D...A distance2.625(4) A——SI Table
Exact Reported		p009 · Supporting Information · Table S4
unit-cell volume2478.07(9) A^3——SI Table
Exact Reported		p006 · Supporting Information · Table S1
final wR2 indexwR2 = 0.1230——SI Table
Exact Reported		p006 · Supporting Information · Table S1
intermetallic Zn...Zn distance range3.105-3.481 Angstrom——Text
Range		13973 · Results and discussion

Powder X-ray diffraction on Bruker D8 Advance with Cu Kalpha radiation.

X-ray diffraction and scattering

Compound 2 yellow block crystals · Single Crystal

Freshly prepared sample; 2theta range 5-50 degrees; comparison with simulated single-crystal pattern.

Temperature
room temperature
Context
pristine framework
Measurement source
13972; 13976 · Materials and physical method; TGA and PXRD · Fig. S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase purityPXRD pattern in good agreement with simulated single-crystal data——Text
Qualitative		13976 · TGA and PXRD · Fig. S7

Single-crystal X-ray diffraction on Bruker SMART APEX II with graphite-monochromated Mo Kalpha radiation; solved with ShelXT 2014/4.

X-ray diffraction and scattering

Compound 2 yellow block crystals · Single Crystal

Single crystal of compound 2; non-hydrogen atoms anisotropic; H atoms riding model.

Context
pristine framework crystal
Measurement source
13972 · General X-ray crystallography
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
alpha angle110.576(2) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
beta angle100.003(2) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell a12.0085(7) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell b14.3222(8) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
unit-cell c16.2643(9) A——SI Table
Exact Reported		p006 · Supporting Information · Table S1
calculated density1.794 g cm^-3——SI Table
Exact Reported		p006 · Supporting Information · Table S1
formula weight2719.12——SI Table
Exact Reported		p006 · Supporting Information · Table S1
gamma angle98.071(2) degrees——SI Table
Exact Reported		p006 · Supporting Information · Table S1
C-H...Br contact distanceH...Br = 2.808 Angstrom——Text
Exact Reported		13973 · Results and discussion
C-H...Br D...A distance3.575(9) A——SI Table
Exact Reported		p010 · Supporting Information · Table S5
centre distance between adjacent-chain {Zn6} clusters14.322 Angstrom——Text
Exact Reported		13973 · Results and discussion · Fig. S3
absorption coefficient4.656 mm^-1——SI Table
Exact Reported		p006 · Supporting Information · Table S1
O-H...O hydrogen-bond D...A distance2.71(3) A——SI Table
Exact Reported		p009 · Supporting Information · Table S4
pi-pi centroid distance R4 to R53.686 A——SI Table
Exact Reported		p010 · Supporting Information · Table S6
pi-pi centroid distance R5 to R63.857 A——SI Table
Exact Reported		p010 · Supporting Information · Table S6
final R1 indexR1 = 0.0704——SI Table
Exact Reported		p006 · Supporting Information · Table S1
single-crystal XRD measurement temperature297(2) K—(2) KText
Exact Reported		CIF data_661EXT_0m_a
space group and Ztriclinic P-1, Z = 1——Text
Exact Reported		13973 · Results and discussion
unit-cell volume2516.7(2) A^3——SI Table
Exact Reported		p006 · Supporting Information · Table S1
final wR2 indexwR2 = 0.1564——SI Table
Exact Reported		p006 · Supporting Information · Table S1
intermetallic Zn...Zn distance range3.095-3.477 Angstrom——Text
Range		13973 · Results and discussion