Diffraction Structure — Dye-sensitized solar cells with new one-dimensional halide-bridged Cu(I)-Ni(II) heterometal coordination polymers containing hexamethylene dithiocarbamate ligand

2 measurement groups · 52 results

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

Single-crystal X-ray diffraction, Rigaku RAXIS RAPID, Mo-Kalpha radiation; SHELX97 refinement

X-ray diffraction and scattering

1a single crystals from filtrate · Single Crystal

Graphite-monochromated Mo-Kalpha lambda = 0.71073 A; 2966 observed reflections; 142 parameters.

Geometry: single crystal
Context: pristine framework crystal
Measurement source: p003-p005 (journal p1615-p1617) · 2.4; 3.1; Reference 39 · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
a axis	10.3600(6) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
avg ni s	2.2212(7) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
b axis	8.1909(5) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
beta	105.983(3) deg	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
c axis	15.962(2) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cell volume	1302.1(2) A3	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cu br1	2.4638(4) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cu br1 star	2.5519(5) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cu bvs	1.19	—	—	Text Rounded Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
density calc	1.980 g/cm3	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain cu cu	8.1909(6) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain s br	6.9921(3) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain s s	3.8910(6) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
r1	0.0315	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
space group	P21/c	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
wr2	0.0775	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
z	2	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
atomic coordinate table availability	Table S2 reports atomic coordinates, Beq, and occupancy for 1a	—	—	SI Table Qualitative	p003-p009 · Supporting Information · Table S2
Cu1-N2 bond length	1.982(3) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S4
Cu1-S2 bond length	2.3130(6) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S4
F000	772.00	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
formula weight	776.30	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
goodness of fit indicator	1.088	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
absorption coefficient mu(MoKalpha)	57.481 cm^-1	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
Ni1-S1 bond length	2.2127(6) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S4
Ni1-S2 bond length	2.2296(7) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S4

Single-crystal X-ray diffraction, Rigaku RAXIS RAPID, Mo-Kalpha radiation; SIR2008/SHELXL refinement

X-ray diffraction and scattering

1b single crystals from filtrate · Single Crystal

Graphite-monochromated Mo-Kalpha lambda = 0.71073 A; 3060 observed reflections; 142 parameters.

Geometry: single crystal
Context: pristine framework crystal
Measurement source: p003-p005 (journal p1615-p1617) · 2.4; 3.1; Reference 45 · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
a axis	10.3943(8) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
avg ni s	2.2113(8) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
b axis	8.2724(6) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
beta	106.045(3) deg	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
c axis	16.385(2) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cell volume	1354.0(2) A3	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
cu bvs	1.19	—	—	Text Rounded Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
density calc	2.135 g/cm3	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain cu cu	8.2724(8) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain s i or br raw	6.9452(8) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
interchain s s	4.0004(3) A	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
r1	0.0262	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
space group	P21/c	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
wr2	0.0651	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
z	2	—	—	Text Exact Reported	p005/p013 (journal p1617/p1625) · 3.1 / References and Notes · Figure 1; crystal data note
atomic coordinate table availability	Table S6 reports atomic coordinates, Beq, and occupancy for 1b	—	—	SI Table Qualitative	p003-p009 · Supporting Information · Table S6
Cu1-N2 bond length	1.993(3) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8
Cu1-S1 bond length	2.3443(7) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8
F000	844.00	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
formula weight	870.30	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
goodness of fit indicator	1.074	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
I1-Cu1 bond length	2.6178(4) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8
I1-Cu1 symmetry bond length	2.6761(5) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8
absorption coefficient mu(MoKalpha)	48.495 cm^-1	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S1
Ni1-S1 bond length	2.2178(8) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8
Ni1-S2 bond length	2.2048(7) A	—	—	SI Table Exact Reported	p003-p009 · Supporting Information · Table S8