Measurement evidence
Alkali-metal-regulated construction of superhydrophilic ZnII and CdII coordination polymers with perhalogenated terephthalate ligands · Chen S.-C., Zhang Z.-H., Huang K.-L. et al. · CrystEngComm · 2013 · 9613-9622
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Complex 1 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 2 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 3 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 4 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 5 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 6 colourless crystals · Single Crystal
experimental patterns compared with simulated patterns from single-crystal models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase homogeneity by XRPD | experimental and simulated PXRD broadly match; few un-indexed/broadened lines | — | — | Text Qualitative | p009 · XRPD results · Fig. S8 |
Complex 1 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_1 | — | — | SI Table Exact Reported | data_1 |
| R and Rw | 0.0358, 0.1531 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 1199.1(3) | — | (3) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 1 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 9.861(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 66.930(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 11.674(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 74.602(3) | — | (3) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 12.512(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 1.916 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C36H38Cd3F12N2O20 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 1383.88 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 65.787(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 1.442 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 3D 3-nodal (3,4)-connected | — | — | Table Exact Reported | p008 · Crystal structures; Table 2 · Table 2 |
| Rint | 0.0217 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | P-1 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Triclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
Complex 2 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_2 | — | — | SI Table Exact Reported | data_2 |
| R and Rw | 0.0239, 0.0733 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 961.4(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 2 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 5.477(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 10.462(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 106.381(4) | — | (4) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 17.489(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 1.833 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C14H18CdF4N2O8 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 530.7 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 1.219 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 1D chain | — | — | Table Exact Reported | p008 · Crystal structures; Table 2 · Table 2 |
| Rint | 0.0166 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | P21/c | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
Complex 3 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_3 | — | — | SI Table Exact Reported | data_3 |
| R and Rw | 0.0637, 0.1970 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 5633.7(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 4 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 18.597(4) | — | (4) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 17.566(3) | — | (3) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 116.427(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 19.258(4) | — | (4) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 1.659 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C37H32Cl12N4Na2O17Zn2 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 1406.79 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 1.503 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 3D 4-nodal (3,4,5,6)-connected | — | — | Table Exact Reported | p008 · Crystal structures; Table 2 · Table 2 |
| Rint | 0.0459 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | C2/c | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
Complex 4 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_4 | — | — | SI Table Exact Reported | data_4 |
| R and Rw | 0.0373, 0.1363 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 2518.3(3) | — | (3) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 4 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 10.375(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 17.723(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 106.919(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 14.315(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 1.782 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C17H14Cl6KN2O7Zn | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 675.47 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 1.819 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 3D 4-nodal (3,5,6)-connected | — | — | Table Exact Reported | p008 · Crystal structures; Table 2 · Table 2 |
| Rint | 0.0454 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | P21/n | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
Complex 5 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_5 | — | — | SI Table Exact Reported | data_5 |
| R and Rw | 0.0556, 0.1362 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 4578.4(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 2 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 14.426(3) | — | (3) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 47.197(8) | — | (8) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 107.580(8) | — | (8) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 7.054(1) | — | (1) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 2.375 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C64H54Cd8F32O59 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 3274.27 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 2.0 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 1D coordination chain | — | — | Text Exact Reported | p007-p008 · Crystal structures; Table 2 · Fig. 6/Fig. 7 |
| Rint | 0.0397 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | C2/c | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
Complex 6 colourless crystals · Single Crystal
structures solved by direct methods and refined by SHELXTL; main Table 1 and CIF data
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF data block present | data_6 | — | — | SI Table Exact Reported | data_6 |
| R and Rw | 0.0597, 0.1716 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell V | 992.9(8) | — | (8) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| Z | 2 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell a | 5.349(2) | — | (2) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell alpha | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell b | 12.309(6) | — | (6) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell beta | 95.851(9) | — | (9) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell c | 15.159(6) | — | (6) | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| calculated density | 1.831 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystallographic chemical formula | C8H20Cl4O14Zn | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| formula mass | 547.41 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| unit-cell gamma | 90 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| absorption coefficient | 1.839 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| coordination network | 0D ion-paired structure | — | — | Text Exact Reported | p007-p008 · Crystal structures; Table 2 · Fig. 6/Fig. 7 |
| Rint | 0.0617 | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| space group | P21/n | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | Table Exact Reported | p004 · X-Ray crystallography · Table 1 |