Diffraction Structure — MOF matrix isolation: Cooperative conformational mobility enables reliable single crystal transformations

20 measurement groups · 92 results

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

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-ace · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-ace.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p008 / SI page 8 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p008 / SI page 8 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.3

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-DCM · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-DCM.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p008 / SI page 8 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p008 / SI page 8 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.4

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-DEE · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-DEE.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p009 / SI page 9 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p009 / SI page 9 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.5

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-EtOH · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-EtOH.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p007 / SI page 7 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p007 / SI page 7 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.2

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-MeOH · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-MeOH.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p007 / SI page 7 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p007 / SI page 7 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.1

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-p-xylene · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-p-xylene.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p010 / SI page 10 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	PXRD pattern obtained for MnMOF-1-p-xylene (exp, dried) and simulated PXRD pattern	—	—	Caption Qualitative	p010 / SI page 10 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.7

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Rh-metalated MnMOF-1 from DCM · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1.[Rh(CO)2][RhCl2(CO)2] prepared in DCM and acetone.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: guest-loaded
Measurement source: p011 / SI page 11 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	PXRD pattern obtained for MnMOF-1.[Rh(CO)2][RhCl2(CO)2] prepared in DCM (exp) and acetone (exp)	—	—	Caption Qualitative	p011 / SI page 11 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.9

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Rh-metalated MnMOF-1 from p-xylene · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1.[Rh(CO)2][RhCl2(CO)2] prepared in p-xylene.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: guest-loaded
Measurement source: p010 / SI page 10 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	PXRD pattern obtained for MnMOF-1.[Rh(CO)2][RhCl2(CO)2] prepared in p-xylene	—	—	Caption Qualitative	p010 / SI page 10 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.8

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

MnMOF-1-THF · Single Crystal

Experimental dried PXRD pattern compared with simulated single-crystal pattern for MnMOF-1-THF.

Geometry: Bruker Advanced D8; Cu Kalpha; capillary stage
Context: pristine/model
Measurement source: p009 / SI page 9 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD pattern comparison	shows features consistent with structural contraction following desolvation	—	—	Caption Qualitative	p009 / SI page 9 · SI 3.0 Powder X-ray diffractograms of each sample · Figure S3.6

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-ace · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977803	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C97.5H111N12O19.5Mn3	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	not determined	—	—	Table Qualitative	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.0726	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	116%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P21/m	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	5060.6(18)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.2023	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-CH3CN · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pyrazole ring torsion angle	13.6	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
volume per repeat unit vs desolvated	110%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P-1	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	4794.5(19)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-DCM · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977802	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C84H84N12O12Mn3Cl18	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	not determined	—	—	Table Qualitative	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.101	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	116%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P21/m	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	5077.8(18)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.2925	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-DEE · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977799	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C97H126N12O18Mn3	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	171.5	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.2135	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	109%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P-1	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	4750.4(17)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.5779	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-des · Unknown

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pyrazole ring torsion angle	155.6	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	C2/c	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	8711.0(9)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-DMF/as · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pyrazole ring torsion angle	157.2	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
volume per repeat unit vs desolvated	118%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P21/c	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	10291(4)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-EtOH · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977800	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C93H120N12O21Mn3	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	not determined	—	—	Table Qualitative	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.048	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	119%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P21/m	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	5185.5(18)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.1433	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-MeOH · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CIF bundle CCDC coverage	CCDC 1977797-1977804	—	—	Text Exact Reported	text lines 19-20 and subsequent data blocks · CIF data blocks
CCDC deposition number	1977797	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C90H126N12O27Mn3	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	not determined	—	—	Table Qualitative	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.0602	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	117%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P21/m	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	5112.3(18)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.1927	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-p-xylene · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977798	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C105H103.5N12O12Mn3	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	26.0	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.148	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	113%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P-1	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	4931.1(18)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.443	—	—	SI Table Exact Reported	p013 / SI page 13 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

Rh-metalated MnMOF-1 from p-xylene · Single Crystal

Structure determination of Rh-metalated MnMOF-1 formed in p-xylene.

Context: guest-loaded
Measurement source: p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2 · Fig. 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
anion Rh-C bond length 1	1.753(16)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
anion Rh-C bond length 2	1.827(16)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
anion Rh-Cl bond length 1	2.358(3)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
anion Rh-Cl bond length 2	2.321(3)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
CCDC deposition number	1977801	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
Cl to vacant axial site distance	3.73	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
empirical formula	C111H106N12O16Mn3Rh2Cl2	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
metalated N-N separation	2.80	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
pre-metalation N-N separation	2.93	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
final R1 index [I>=2sigma(I)]	0.1033	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1
Rh-C bond length 1	1.860(13)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
Rh-C bond length 2	1.906(12)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
Rh-N bond length 1	2.060(7)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
Rh-N bond length 2	2.094(7)	—	—	Text Exact Reported	p008-p009 / journal pages 91-92 · Post-synthetic metalation of MnMOF-1 with [Rh(CO)2Cl]2
final wR2 index [I>=2sigma(I)]	0.2994	—	—	SI Table Exact Reported	p014 / SI page 14 · SI 4.0 Structure refinement details and tables · Table S4.1

single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

MnMOF-1-THF · Single Crystal

Unit-cell and structural comparison of MnMOF-1 solvatomorphs; new structures collected at 100 K where indicated.

Context: pristine/model
Measurement source: p004-p005 / journal pages 87-88 · Results and discussion · Tables 1-2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	1977804	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
empirical formula	C111H138Mn3N12O21	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
pyrazole ring torsion angle	168.8	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
final R1 index [I>=2sigma(I)]	0.2041	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1
volume per repeat unit vs desolvated	124%	—	—	Table Rounded Reported	p005 / journal page 88 · Results and discussion · Table 2
space group	P-1	—	—	Table Qualitative	p004 / journal page 87 · Results and discussion · Table 1
unit cell volume	5411(2)	—	—	Table Exact Reported	p004 / journal page 87 · Results and discussion · Table 1
final wR2 index [I>=2sigma(I)]	0.4668	—	—	SI Table Exact Reported	p015 / SI page 15 · SI 4.0 Structure refinement details and tables · Table S4.1