Diffraction Structure — Co-Ca Phosphonate Showing Humidity-Sensitive Single Crystal to Single Crystal Structural Transformation and Tunable Proton Conduction Properties

4 measurement groups · 12 results

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

Fresh violet sheet-like CoCa.4H2O crystals · Single Crystal

Hydrogen-bond distances and angles for CoCa.4H2O at 123 K and 296 K and CoCa.2H2O at 296 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoCa.2H2O O4W...O11 H-bond distance at 296 K	O4W...O11 = 2.448(8) A	—	(8)	SI Table Exact Reported	SI p.S5 · Table S5 · Table S5
CoCa.4H2O O5W...O10 H-bond distance at 123 K	O5W...O10 = 2.943(5) A	—	(5)	SI Table Exact Reported	SI p.S4 · Table S3 · Table S3
CoCa.4H2O O6W...O10 H-bond distance at 123 K	O6W...O10 = 2.725(5) A	—	(5)	SI Table Exact Reported	SI p.S4 · Table S3 · Table S3

Activated/dehydrated CoCa-de powder · Powder

CoCa.nH2O PXRD under vacuum while heating; dehydrated sample exposed to air at ca. 15% RH for 30 min for rehydration check.

Temperature: room temperature to ca. 493 K for in situ PXRD; room temperature rehydration
Atmosphere: Vacuum during in situ heating; air at ca. 15% RH for rehydration
Context: pristine framework dehydration/rehydration
Measurement source: main p.5, article p.8120 · Thermal Stability · Figure 2b; SI Figures S2-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoCa-de Pawley-fitted unit-cell volume	P21/n, a = 12.938 A, b = 10.234 A, c = 17.905 A, beta = 121.11 deg, V = 2029.8 A3	—	—	Caption Rounded Reported	SI p.S6 · Figure S2 caption · Figure S2
CoCa-de rehydration at 15% RH	PXRD pattern identical to CoCa.2H2O after exposure to air at 15% RH for 30 min	—	—	Text Exact Reported	main p.5, article p.8120 · Thermal Stability · Figure 2b

Air-dried CoCa.2H2O crystals · Single Crystal

CoCa.2H2O crystal measured at 296 K.

Temperature: 296 K
Geometry: Crystal size 0.20 x 0.05 x 0.02 mm3.
Context: pristine framework lower-humidity phase
Measurement source: main p.3, article p.8118 · Crystal Structure Determination · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoCa.2H2O unit-cell volume at 296 K	V = 2438.5(5) A3	—	(5)	Table Exact Reported	main p.2, article p.8117 · Table 1 · Table 1
CoCa.2H2O interlayer distance	d2 = 12.288 A	—	—	Text Rounded Reported	main p.4, article p.8119 · Structural Description · Figure 1e
CoCa.2H2O space group	monoclinic P21/n	—	—	Table Exact Reported	main p.2, article p.8117 · Table 1 · Table 1

Fresh violet sheet-like CoCa.4H2O crystals · Single Crystal

CoCa.4H2O crystal sealed in mother solution; data collected at 296 K and a second crystal at 123 K for H-bond network confirmation.

Temperature: 296 K and 123 K
Atmosphere: Sealed in mother solution for 296 K crystal; low-temperature collection at 123 K
Geometry: Crystal sizes 0.25 x 0.10 x 0.03 mm3 at 296 K and 0.35 x 0.08 x 0.08 mm3 at 123 K.
Context: pristine framework high-humidity phase
Measurement source: main p.3, article p.8118 · Crystal Structure Determination · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoCa.4H2O unit-cell volume at 123 K	V = 2531.3(7) A3	—	(7)	Table Exact Reported	main p.2, article p.8117 · Table 1 · Table 1
CoCa.4H2O unit-cell volume at 296 K	V = 2595.4(3) A3	—	(3)	Table Exact Reported	main p.2, article p.8117 · Table 1 · Table 1
CoCa.4H2O interlayer distance	d1 = 12.837 A	—	—	Text Rounded Reported	main p.4, article p.8119 · Structural Description · Figure 1e
CoCa.4H2O space group	monoclinic P21/n	—	—	Table Exact Reported	main p.2, article p.8117 · Table 1 · Table 1