cMOF Evidence Base
Diffraction Structure — Porous, conductive metal-triazolates and their structural elucidation by the charge-flipping method

Measurement evidence

Diffraction Structure

Porous, conductive metal-triazolates and their structural elucidation by the charge-flipping method · Gandara F., Uribe-Romo F.J., Britt D.K. et al. · Chemistry - A European Journal · 2012 · 10595-10601

6 measurement groups · 63 results

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

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-1 (Mg) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pawley/profile GOF2.05——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a16.599(5) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp6.02%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp8.87%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-2 (Mn) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DICVOL F(20)23.5 (0.0064, 132)——SI Table
Rounded Reported		SI p.7 · S3.2 Unit cell determination · Table S1
DICVOL M(20)22.8——SI Table
Rounded Reported		SI p.7 · S3.2 Unit cell determination · Table S1
indexed cubic lattice parameter18.1655(2) A——SI Table
Rounded Reported		SI p.7 · S3.2 Unit cell determination · Table S1
Pawley/profile GOF8.46——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a18.160(1) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp4.87%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp8.79%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Rietveld unit-cell volume5971.70(1) A^3——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
crystal density1.431——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
formula mass4586.1——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
number of independent atoms5——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld lattice parameter a18.142(6) A——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
final refined compositionMn24N144C96H96——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rp7.7%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rwp11.22%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-3 (Fe) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pawley/profile GOF2.25——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a16.669(5) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp6.3%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp8.05%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Rietveld unit-cell volume4617.99(1) A^3——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
crystal density1.875——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
formula mass5217.9——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
number of independent atoms7——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld lattice parameter a16.652(1) A——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
final refined composition[Fe24N144C96H96]O32.1——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rp16.39%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rwp22.88%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-4 (Co) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pawley/profile GOF1.78——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a16.808(6) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp2.12%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp2.99%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-5 (Cu) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pawley/profile GOF4.55——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a17.371(8) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp4.36%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp6.46%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Rietveld unit-cell volume5322.21(6) A^3——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
crystal density1.496——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
formula mass4797.5——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
number of independent atoms6——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld lattice parameter a17.459(4) A——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
final refined composition[Cu24N144C96H96]O16——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rp10.0%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rwp11.86%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3

Powder X-ray diffraction; Pawley/full-pattern profile matching; charge-flipping/Rietveld where reported

X-ray diffraction and scattering

MET-6 (Zn) microcrystalline powder · Powder

Bruker D8-advance theta-2theta, Ni-filtered Cu Kalpha, 40 kV/40 mA, 0.02 degree 2theta step from 1-90 degrees; room temperature, atmospheric pressure.

Temperature
room temperature
Atmosphere
atmospheric pressure
Geometry
reflectance Bragg-Brentano; zero-background sample holder
Context
pristine framework powder
Measurement source
SI p.7 · S3.1 X-ray data collection · Section S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
charge-flipping space-group assignmentMarked as a best value within this paperFd-3m——Text
Exact Reported		p.3, article p.10597 · Structure elucidation · Figure 2
DICVOL F(20)29 (0.0049, 140)——SI Table
Rounded Reported		SI p.7 · S3.2 Unit cell determination · Table S1
DICVOL M(20)30——SI Table
Exact Reported		SI p.7 · S3.2 Unit cell determination · Table S1
indexed cubic lattice parameter17.6715(1) A——SI Table
Rounded Reported		SI p.7 · S3.2 Unit cell determination · Table S1
Pawley/profile GOF2.33——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
refined cubic lattice parameter a17.734(1) A——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rp2.48%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Pawley/profile Rwp3.49%——SI Table
Rounded Reported		SI p.8 · S3.3 Pawley refinement · Table S2
Rietveld unit-cell volume5577.91(8) A^3——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
crystal density1.338——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
formula mass4837.0——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
number of independent atoms5——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld lattice parameter a17.734(1) A——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
final refined compositionZn24N144C96H96——SI Table
Exact Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rp18.2%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3
Rietveld Rwp24.25%——SI Table
Rounded Reported		SI p.12 · S3.5 Rietveld refinements · Table S3