Peralta R.A., Huxley M.T., Young R.J. et al. · Faraday Discussions · 2021 · 84-99
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
Conformational mobility and low symmetry of MnMOF-1 underpin reliable single-crystal transformations and matrix isolation of reactive metal species.
Caveat: Computational ligand models did not include full framework constraints or stabilising effects.
p011 / journal page 94 · Conclusions · Linked to 3 structured results
The assigned main article, SI, and CIF report no electrical conductivity, charge-transport, thermoelectric or electrochemical performance values for MnMOF-1.
Caveat: No transport-related sections or values were found during the full read of the main article, SI and CIF.
whole article plus SI/CIF intake · audit
EDX occupancy confirms near/full Rh metalation for acetone and DCM reactions, while THF and diethyl ether reactions show negligible Rh uptake.
Caveat: EDX table does not list a p-xylene occupancy value, although the main text reports Rh in a 2:3 Rh:Mn ratio for p-xylene as well.
p020 / SI page 20 · SI 6.0 Energy Dispersive X-ray Analysis (EDX) · Table S6.1 · Linked to 4 structured results
PXRD patterns for dried MeOH, EtOH, acetone, DCM, DEE and THF solvatomorphs show features consistent with structural contraction following desolvation.
Caveat: PXRD evidence is qualitative from plotted patterns and captions; no numerical peak positions were tabulated.
p007-p009 / SI pages 7-9 · SI 3.0 Powder X-ray diffractograms of each sample · Figures S3.1-S3.6 · Linked to 6 structured results
Solvent choice controls MnMOF-1 pyrazole conformation and whether post-synthetic Rh metalation is facile.
Caveat: Underlying ESI IR figure and EDX table were not supplied; main text summaries were used.
p011-p012 / journal pages 94-95 · Conclusions · Linked to 8 structured results
Acetone acts as an intermediate solvate enabling stepwise access to lower-polarity THF, DEE, DCM and p-xylene solvatomorphs without loss of single crystallinity.
Caveat: Route was not effective for toluene and m-xylene; o-xylene retained crystallinity but satisfactory structural data were not collected.
p007 / journal page 90 · Solvatomorphs of MnMOF-1 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Me2bpy linker model from UiO-67-bpy | 6,6'-dimethyl-2,2'-bipyridine-5,5'-dicarboxylic acidnone; molecular model · methyl-substituted bipyridine dicarboxylic acid | 0D · Model SystemIsolated ligand model used as computational comparison to the MnMOF-1 linker. | p010 / journal page 93 · Structure analysis · Fig. 3 |
| Me4bcppm linker model | neutral acid form of Me4bcppmnone; molecular model · MnMOF-1 ligand model | 0D · Model SystemIsolated ligand model used for CREST/GFN2-xTB conformer and dihedral scans. | p010 / journal page 93 · Structure analysis · Fig. 3 |
| MnMOF-1 | [Mn3L2L']linear Mn3 clusters with Mn2+ centres bridged by carboxylate groups · bis-(4-carboxyphenyl-3,5-dimethylpyrazolyl)methane linker; pillaring L' has a vacant N,N'-chelation site | 3D · PristineFlexible 3D Mn-based MOF with distorted square-grid layers and free bispyrazole chelation sites. | p003 / journal page 86 · MnMOF-1 structure type · Fig. 1 |
| MnMOF-1.[Rh(CO)2][RhCl2(CO)2] | MnMOF-1.[Rh(CO)2][RhCl2(CO)2]Mn3 framework clusters plus Rh(I)(CO)2 coordinated at bispyrazole sites and [RhCl2(CO)2] anions in pores · MnMOF-1 bispyrazole-carboxylate linker framework | 3D · PristinePost-synthetically Rh-metalated MnMOF-1 retaining single crystallinity; square-planar Rh(I)(CO)2 at pyrazole units. | p008 / journal page 91 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 · Fig. 2 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Me2bpy neutral-acid linker modelresearch_0673__mat__mat_me2bpy_model | Model · Model System · Model | isolated neutral-acid ligand model used in GFN2-xTB/CREST calculations | p014 / journal page 97 · Computational methods |
| Me4bcppm neutral-acid linker modelresearch_0673__mat__mat_me4bcppm_model | Model · Model System · Model | isolated neutral-acid ligand model used in GFN2-xTB/CREST calculations | p014 / journal page 97 · Computational methods |
| MnMOF-1-aceresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | acetone intermediate solvatomorph obtained by direct solvent exchange | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-DEE after attempted Rh metalationresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | MnMOF-1 solvatomorph treated with excess [Rh(CO)2Cl]2 under Ar at room temperature overnight | p013 / journal page 96 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 |
| MnMOF-1-THF after attempted Rh metalationresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | MnMOF-1 solvatomorph treated with excess [Rh(CO)2Cl]2 under Ar at room temperature overnight | p013 / journal page 96 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 |
| MnMOF-1-CH3CNresearch_0673__mat__mat_mnmof1 | Single Crystal · Pristine Control · Pristine Framework | acetonitrile solvatomorph previously disclosed in reference 22 | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-DCMresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | dichloromethane solvatomorph obtained stepwise via acetone | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-DEEresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | diethyl ether solvatomorph obtained stepwise via acetone | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-desresearch_0673__mat__mat_mnmof1 | Unknown · Pristine Control · Pristine Framework | desolvated comparison material from reference 12 | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-DMF/asresearch_0673__mat__mat_mnmof1 | Single Crystal · Pristine Control · Pristine Framework | as-synthesised DMF-solvated crystal; parent synthesis cited to reference 12 | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-EtOHresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | ethanol solvatomorph obtained by direct solvent exchange | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-MeOHresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | methanol solvatomorph obtained by direct solvent exchange | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| MnMOF-1-p-xyleneresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | p-xylene solvatomorph obtained stepwise via acetone | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |
| Rh-metalated MnMOF-1 from acetoneresearch_0673__mat__mat_mnmof1_rh | Single Crystal · Target Sample · Guest Loaded | MnMOF-1 solvatomorph treated with excess [Rh(CO)2Cl]2 under Ar at room temperature overnight | p013 / journal page 96 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 |
| Rh-metalated MnMOF-1 from DCMresearch_0673__mat__mat_mnmof1_rh | Single Crystal · Target Sample · Guest Loaded | MnMOF-1 solvatomorph treated with excess [Rh(CO)2Cl]2 under Ar at room temperature overnight | p013 / journal page 96 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 |
| Rh-metalated MnMOF-1 from p-xyleneresearch_0673__mat__mat_mnmof1_rh | Single Crystal · Target Sample · Guest Loaded | MnMOF-1 solvatomorph treated with excess [Rh(CO)2Cl]2 under Ar at room temperature overnight | p013 / journal page 96 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 |
| MnMOF-1-THFresearch_0673__mat__mat_mnmof1 | Single Crystal · Target Sample · Pristine Framework | THF solvatomorph obtained stepwise via acetone | p003-p008 / journal pages 86-91 · Results and discussion · Tables 1-2 |