cMOF Evidence Base
Diffraction Structure — Fabrication of an Active Electronic Device Using a Hetero-bimetallic Coordination Polymer

Measurement evidence

Diffraction Structure

Fabrication of an Active Electronic Device Using a Hetero-bimetallic Coordination Polymer · Roy S., Halder S., Drew M.G.B. et al. · ACS Omega · 2018 · 12788-12796

4 measurement groups · 48 results

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

CIF crystallographic data for CCDC 1832205

X-ray quality crystalline [(NCS)Pb(H2O)LNi(NCS)]n · Single Crystal

SHELXL-2016/6 refinement, monoclinic P21/n.

Temperature
150
Context
pristine heterobimetallic coordination polymer
Measurement source
CIF · CIF header and cell data · _cell_volume; _chemical_formula_sum
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell volume from CIF2394.8(2) Angstrom^3—0.2 Angstrom^3Text
Exact Reported		CIF · CIF cell constants · _cell_volume

Crystal-structure analysis of supramolecular pi-pi interactions

X-ray quality crystalline [(NCS)Pb(H2O)LNi(NCS)]n · Single Crystal

Distances and angles derived from the single-crystal structure.

Temperature
150
Context
pristine heterobimetallic CP
Measurement source
3-4 · Supramolecular Interaction · Figure 2; Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
pi-pi ring dihedral angle alpha0 degree——Table
Exact Reported		4 · Supramolecular Interaction · Table 3
pi-pi Cg...Cg distance3.763(4) Angstrom——Table
Exact Reported		4 · Supramolecular Interaction · Table 3
supramolecular dimensionality from pi-pi interactionstwo-dimensional (2D) structure——Text
Qualitative		3-4 · Supramolecular Interaction · Figure 2
Cg(I)...perp distance3.471(3) Angstrom——Table
Exact Reported		4 · Supramolecular Interaction · Table 3
Cg(J)...perp distance3.471(3) Angstrom——Table
Exact Reported		4 · Supramolecular Interaction · Table 3

Powder X-ray diffraction on Bruker D8 with Cu Kalpha radiation; simulated pattern from single-crystal CIF using CCDC Mercury

X-ray diffraction and scattering

Powdered/bulk [(NCS)Pb(H2O)LNi(NCS)]n · Powder

PXRD comparison for thin film and bulk material against simulated pattern.

Context
pristine CP thin film and bulk powder
Measurement source
S7-S9 · PXRD · Figures S6-S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
bulk PXRD match to simulated patterngood agreement with simulated pattern; purity of bulk material——Text
Qualitative		S8-S9 · PXRD · Figure S7
thin-film PXRD match to simulated patterngood agreement with simulated XRD pattern; purity of thin film——Text
Qualitative		S7-S8 · PXRD · Figure S6

Single-crystal X-ray diffraction; Oxford Diffraction X-Calibur with Mo Kalpha radiation; SHELXS-97/SHELXL-2016 refinement

X-ray diffraction and scattering

X-ray quality crystalline [(NCS)Pb(H2O)LNi(NCS)]n · Single Crystal

lambda = 0.71073 Angstrom; 50 kV; 40 mA; data collection at 150 K.

Temperature
150
Context
pristine heterobimetallic coordination polymer
Measurement source
2-3 · X-ray Crystallography; Structure Description · Table 1; Table 2; Figure 1; Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
absorption coefficient mu8.022 mm^-1——Table
Exact Reported		3 · Structure Description · Table 1
N(19)-Ni(1)-N(23) angle98.6(2) degree——SI Table
Exact Reported		S1-S2 · Table S1 · Table S1
N(1)-Ni(1)-N(2) angle176.9(2) degree——SI Table
Exact Reported		S1-S2 · Table S1 · Table S1
O(11)-Ni(1)-N(19) angle90.12(19) degree——SI Table
Exact Reported		S1-S2 · Table S1 · Table S1
O(11)-Pb(1)-O(31) angle69.23(14) degree——SI Table
Exact Reported		S1-S2 · Table S1 · Table S1
S(1)-Pb(1)-O(1) angle145.28(17) degree——SI Table
Exact Reported		S1-S2 · Table S1 · Table S1
Ni(1)-O(11)-Pb(1) bridge angle104.5(2) degree—0.2 degreeText
Exact Reported		3 · Structure Description
Ni(1)-O(31)-Pb(1) bridge angle105.3(2) degree—0.2 degreeText
Exact Reported		3 · Structure Description
unit cell a12.3716(6) Angstrom—0.0006 AngstromTable
Exact Reported		3 · Structure Description · Table 1
unit cell b9.6865(3) Angstrom—0.0003 AngstromTable
Exact Reported		3 · Structure Description · Table 1
unit cell beta105.941(6) degree—0.006 degreeTable
Exact Reported		3 · Structure Description · Table 1
unit cell c20.7826(13) Angstrom—0.0013 AngstromTable
Exact Reported		3 · Structure Description · Table 1
Ni(1)-O(11)-O(31)-Pb(1) core dihedralclose to ~5.32 degree—approx.Text
Rounded Reported		3 · Structure Description
crystal formula weight740.46——Table
Exact Reported		3 · Structure Description · Table 1
crystal systemmonoclinic——Table
Qualitative		3 · Structure Description · Table 1
calculated crystal density2.054 g cm^-3——Table
Exact Reported		3 · Structure Description · Table 1
Ni(1)-N(1) bond length2.112(5) Angstrom—0.005 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)-N(19) bond length2.029(6) Angstrom—0.006 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)-N(2) bond length2.154(6) Angstrom—0.006 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)-N(23) bond length2.030(5) Angstrom—0.005 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)-O(11) bond length2.039(4) Angstrom—0.004 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)-O(31) bond length2.034(4) Angstrom—0.004 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Ni(1)...Pb(1) distance3.458(7) Angstrom—0.007 AngstromText
Exact Reported		3 · Structure Description
observed data I > 2sigma(I)5172——Table
Exact Reported		3 · Structure Description · Table 1
Pb(1)-O(1) bond length2.703(7) Angstrom—0.007 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Pb(1)-O(11) bond length2.328(4) Angstrom—0.004 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Pb(1)-O(131) bond length2.655(6) Angstrom—0.006 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Pb(1)-O(291) bond length2.645(6) Angstrom—0.006 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Pb(1)-O(31) bond length2.310(4) Angstrom—0.004 AngstromTable
Exact Reported		3 · Structure Description · Table 2
Pb(1)-S(1) bond length2.867(2) Angstrom—0.002 AngstromTable
Exact Reported		3 · Structure Description · Table 2
R1 all data0.0798——Table
Exact Reported		3 · Structure Description · Table 1
R1 for observed data0.0538——Table
Exact Reported		3 · Structure Description · Table 1
R(int)0.051——Table
Exact Reported		3 · Structure Description · Table 1
single-crystal XRD temperature150 K——Table
Exact Reported		3 · Structure Description · Table 1
space groupP21/n——Table
Qualitative		3 · Structure Description · Table 1
total reflections15 388——Table
Exact Reported		3 · Structure Description · Table 1
unique reflections6823——Table
Exact Reported		3 · Structure Description · Table 1
wR2 all data0.0987——Table
Exact Reported		3 · Structure Description · Table 1
wR2 for observed data0.0916——Table
Exact Reported		3 · Structure Description · Table 1
Z4——Table
Exact Reported		3 · Structure Description · Table 1