Diffraction Structure — Two 3D supramolecular polymers constructed from an amino acid and a high-nuclear Ln6Cu24 cluster node

6 measurement groups · 55 results

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

Single-crystal X-ray diffraction; selected bond angles tabulated in Supporting Information

X-ray diffraction and scattering

crystals of complex 2 · Single Crystal

Selected bond angles for complex 2 from SI Table S4.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: SI pp.6-7 · Supporting Information · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
selected Cu-O-Cu angle upper end	Cu(4)-O(22)-Cu(1) 122.4(6) degrees	—	(6)	SI Table Exact Reported	SI p.6 · Supporting Information · Table S4
selected Cu-O-Cu angle lower end	Cu(5)-O(29)-Cu(6) 108.3(7) degrees	—	(7)	SI Table Exact Reported	SI p.6 · Supporting Information · Table S4

Single-crystal X-ray diffraction; selected bond angles tabulated in Supporting Information

X-ray diffraction and scattering

blue crystals of complex 1 · Single Crystal

Selected bond angles for complex 1 from SI Table S2.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: SI pp.3-4 · Supporting Information · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
selected Cu-O-Cu angle upper end	Cu(3)-O(38)-Cu(5)#1 119.8(7) degrees	—	(7)	SI Table Exact Reported	SI p.4 · Supporting Information · Table S2
selected Cu-O-Cu angle lower end	Cu(11)-O(44)-Cu(12) 104.8(6) degrees	—	(6)	SI Table Exact Reported	SI p.4 · Supporting Information · Table S2

Single-crystal X-ray diffraction; selected bond lengths tabulated in Supporting Information

X-ray diffraction and scattering

crystals of complex 2 · Single Crystal

Selected bond lengths for complex 2 from SI Table S3.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: SI p.5 · Supporting Information · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
selected Cu-O bond length upper end	Cu(8)-O(16)#4 2.398(18) A	—	(18)	SI Table Exact Reported	SI p.5 · Supporting Information · Table S3
selected Cu-O bond length lower end	Cu(9)-O(11) 1.883(18) A	—	(18)	SI Table Exact Reported	SI p.5 · Supporting Information · Table S3
selected Nd-O bond length upper end	Nd(1)-O(3) 2.582(14) A	—	(14)	SI Table Exact Reported	SI p.5 · Supporting Information · Table S3
selected Nd-O bond length lower end	Nd(1)-O(24) 2.434(14) A	—	(14)	SI Table Exact Reported	SI p.5 · Supporting Information · Table S3

Single-crystal X-ray diffraction; selected bond lengths tabulated in Supporting Information

X-ray diffraction and scattering

blue crystals of complex 1 · Single Crystal

Selected bond lengths for complex 1 from SI Table S1.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: SI p.2 · Supporting Information · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
selected Cu-O bond length upper end	Cu(13)-O(58) 2.46(3) A	—	(3)	SI Table Exact Reported	SI p.2 · Supporting Information · Table S1
selected Cu-O bond length lower end	Cu(15)-O(21) 1.929(14) A	—	(14)	SI Table Exact Reported	SI p.2 · Supporting Information · Table S1
selected Sm-O bond length upper end	Sm(2)-O(3) 2.540(13) A	—	(13)	SI Table Exact Reported	SI p.2 · Supporting Information · Table S1
selected Sm-O bond length lower end	Sm(1)-O(35) 2.424(12) A	—	(12)	SI Table Exact Reported	SI p.2 · Supporting Information · Table S1

Single-crystal X-ray diffraction on Siemens Smart/CCD area-detector diffractometer; Mo Kalpha radiation; SADABS absorption correction; SHELXS-97/SHELXL-97

X-ray diffraction and scattering

crystals of complex 2 · Single Crystal

Intensity data collected at 293(2) K; crystallographic data summarised in Table 1.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: 3968 · Experimental Section - X-ray crystallography · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
tetrahedral building-block edge	about 23 A	—	—	Text Approximate	3966 · Results and Discussion - Complex 2 · Figure 8b
unit-cell a parameter	32.4341(3) A	—	(3)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell alpha angle	90 degrees	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell b parameter	32.4341(3) A	—	(3)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell beta angle	90 degrees	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell c parameter	32.4341(3) A	—	(3)	Table Exact Reported	3968 · Experimental Section · Table 1
crystal system	cubic	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
calculated density	1.555 g cm^-3	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
F(000)	15880	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
crystallographic formula	C120H287Cl13Cu30N24Nd6O168	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell gamma angle	90 degrees	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
GOF F^2	1.269	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
independent reflections	20067	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
measured reflections	84319	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
formula weight Mr	7987.23	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
R factor	R = 0.0857	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
R(int)	0.1048	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
Rw factor	0.2185	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
space group	P2(1)3	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell volume	34119.7(5) A^3	—	(5)	Table Exact Reported	3968 · Experimental Section · Table 1
Z	4	—	—	Table Exact Reported	3968 · Experimental Section · Table 1

Single-crystal X-ray diffraction on Siemens Smart/CCD area-detector diffractometer; Mo Kalpha radiation; SADABS absorption correction; SHELXS-97/SHELXL-97

X-ray diffraction and scattering

blue crystals of complex 1 · Single Crystal

Intensity data collected at 293(2) K; crystallographic data summarised in Table 1.

Temperature: 293(2)
Atmosphere: Not specified
Geometry: Single crystal
Context: pristine_framework
Measurement source: 3968 · Experimental Section - X-ray crystallography · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
trans-Cu(AA)2 bridge length	about 7.83 A	—	—	Text Approximate	3967 · Discussion of the Structures
quasi-rectangular channel dimensions	about 7 x 31 A^2	—	—	Text Approximate	3965 · Results and Discussion - Complex 1 · Figure 6
unit-cell a parameter	19.6451(8) A	—	(8)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell alpha angle	89.453(1) degrees	—	(1)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell b parameter	20.4682(8) A	—	(8)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell beta angle	66.290(1) degrees	—	(1)	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell c parameter	20.7046(8) A	—	(8)	Table Exact Reported	3968 · Experimental Section · Table 1
crystal system	triclinic	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
calculated density	1.772 g cm^-3	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
F(000)	3677	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
crystallographic formula	C48H225Cl15Cu29N24O191Sm6	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell gamma angle	68.572(1) degrees	—	(1)	Table Exact Reported	3968 · Experimental Section · Table 1
GOF F^2	1.062	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
independent reflections	24553	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
measured reflections	36598	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
formula weight Mr	7472.03	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
R factor	R = 0.1119	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
R(int)	0.0705	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
Rw factor	0.2866	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
space group	P-1 (OCR/rendered as P1 approximately)	—	—	Table Exact Reported	3968 · Experimental Section · Table 1
unit-cell volume	7003.0(5) A^3	—	(5)	Table Exact Reported	3968 · Experimental Section · Table 1
Z	1	—	—	Table Exact Reported	3968 · Experimental Section · Table 1