Hassanein K., Cappuccino C., Amo-Ochoa P. et al. · Dalton Transactions · 2020 · 10545-10553
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
The three explored copper(I) coordination polymers are presented as candidates for sensing or optoelectronic applications.
Caveat: No first-hand sensing or device data are reported.
8 · Conclusions · Linked to 6 structured results
The CP1 optical gap is much larger than the electrical gap, likely because optical measurements used crushed powder with more defects/surface area while electrical measurements used micrometric single crystals.
Caveat: Authors also note the electrical activation-energy fit is not very precise.
5-6 · Electrical characterization · Fig. 5; Fig. S24 · Linked to 2 structured results
The internal disorder in CP2 is static and intrinsic because comparable disorder is present in crystals from multiple batches and persists at 100 K.
Caveat: Solvent in the channel could not be modelled directly and required SQUEEZE.
3 · Results and discussion · Fig. S10-S11 · Linked to 2 structured results
CP1 has the highest conductivity because short Cu-S bonds and near-trigonal S-Cu-S/Cu-S-Cu angles favour orbital overlap along Cu-S-Cu chains.
Caveat: Mechanism is proposed from crystal metrics and qualitative orbital-overlap arguments, not directly measured band structure.
6 · Electrical characterization · Fig. 6 · Linked to 3 structured results
CP2's lower conductivity is attributed to its S-Cu-S angles of roughly 105-112 degrees in the distorted tetrahedral channel, which worsen metal-sulfur orbital overlap.
Caveat: The claim is structural interpretation; no direct electronic-structure calculation is reported.
6 · Electrical characterization · Fig. 7a; Table 1 · Linked to 3 structured results
CP1 emission is assigned mainly to MLCT involving 6mna pi* orbitals, whereas CP2 and CP3 emission likely involves halide-to-metal charge-transfer excited states.
Caveat: Assignments are based on comparison with known Cu(I) complexes and emission energies; no direct excited-state calculation is reported.
5 · Optical characterization · Fig. 5 · Linked to 3 structured results
High-temperature conditions favour 6mna(-) and Cu-S bond formation to give CP1, whereas mild conditions favour H2dtdn coordination and CP3 formation.
Caveat: Mechanistic claim is inferred from product distributions and prior ligand interconversion chemistry.
8 · Conclusions · Scheme 1
The electrical conductivities of CP1-CP3 place the three coordination polymers in the semiconductor-material range.
Caveat: Only two-probe single-crystal conductivity is reported; CP1 shows nontrivial negative-bias behaviour and temperature response.
5 · Electrical characterization · Table 1 · Linked to 3 structured results
CP3's conductivity is explained by electron mobility along infinite [Cu2I2] chains with bridging iodide anions coordinated to three Cu(I) centres.
Caveat: Qualitative pathway assignment based on crystal structure.
6 · Electrical characterization · Fig. 7b · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| CP1, [Cu(6mna)]n | [Cu(6mna)]n; empirical formula C6H4CuNO2SCu(I) centres coordinated by thiolate S and pyridinic N atoms · 6mna(-) from 6-mercaptonicotinic acid / disulfide cleavage product | 2D · PristineMonoclinic P21/c; 2D sheet structure generated by mu2-S coordination forming zig-zag S-Cu chains along the a axis, with N coordination extending along b. | 1-2 · Abstract; Results and discussion · Fig. 2; Table 1 |
| CP2, [CuCl(H6mna)(H2O)0.33]n | [CuCl(H6mna)(H2O)0.33]n; empirical formula C6H5.66ClCuNO2.33SCu(I) centres in distorted tetrahedral CuS3Cl environments · zwitterionic H6mna ligand | 1D · PristineHexagonal P63; infinite hexagonal channel-like chain based on Cu-S connectivity, with chloride disorder and disordered residual solvent/water. | 2-3 · Results and discussion · Fig. 3; Table 1 |
| CP3, {[(CuI)2H2dtdn].MeCN}n | {[(CuI)2H2dtdn].MeCN}n; empirical formula C14H11Cu2I2N3O4S2Cu(I)-iodide ladder-like [Cu2I2]n chains · neutral H2dtdn bridges from 6,6'-dithiodinicotinic acid | 2D · PristineMonoclinic P21/c; 1D ladder-like [Cu2I2]n chains interlinked by H2dtdn bridges into 2D sheets. | 3 · Results and discussion · Fig. 4; Table 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| CP1 gently crushed powderresearch_0218__mat__mat_cp1_cu_6mna | Powder · Target Sample · Pristine Framework | solid sample gently crushed and placed between quartz slides; capillary immersed in liquid nitrogen for 77 K measurementsquartz slides or quartz capillary for optical measurements | 7 · Experimental - Materials and methods |
| CP1 orange solid from method Aresearch_0218__mat__mat_cp1_cu_6mna | Powder · Target Sample · Pristine Framework | orange solid filtered, washed with H2O, MeCN and diethyl ether, and vacuum dried | 7 · Experimental - Synthesis |
| CP1 orange solid from method Bresearch_0218__mat__mat_cp1_cu_6mna | Powder · Target Sample · Pristine Framework | orange precipitated solid filtered, washed with H2O, MeCN and diethyl ether, and vacuum dried | 7 · Experimental - Synthesis |
| CP1 orange/red single crystalsresearch_0218__mat__mat_cp1_cu_6mna | Single Crystal · Target Sample · Pristine Framework | solvothermal-grown orange/red crystals filtered, washed and vacuum driedmicrometric dimensions, exact dimensions not reported | 7 · Experimental - Synthesis |
| CP2 gently crushed powderresearch_0218__mat__mat_cp2_cucl_h6mna | Powder · Target Sample · Pristine Framework | solid sample gently crushed and placed between quartz slides; capillary immersed in liquid nitrogen for 77 K measurementsquartz slides or quartz capillary for optical measurements | 7 · Experimental - Materials and methods |
| CP2 orange/red crystalsresearch_0218__mat__mat_cp2_cucl_h6mna | Single Crystal · Target Sample · Pristine Framework | orange/red crystals filtered from orange mixture, washed with H2O, MeCN and diethyl ether, and vacuum dried | 7 · Experimental - Synthesis |
| CP3 gently crushed powderresearch_0218__mat__mat_cp3_cui_h2dtdn | Powder · Target Sample · Pristine Framework | solid sample gently crushed and placed between quartz slides; capillary immersed in liquid nitrogen for 77 K measurementsquartz slides or quartz capillary for optical measurements | 7 · Experimental - Materials and methods |
| CP3 yellow crystals from method Aresearch_0218__mat__mat_cp3_cui_h2dtdn | Single Crystal · Target Sample · Pristine Framework | yellow crystals obtained by slow evaporation at 25 C | 7 · Experimental - Synthesis |
| CP3 orange/yellow crystals from method Bresearch_0218__mat__mat_cp3_cui_h2dtdn | Single Crystal · Target Sample · Pristine Framework | orange/yellow crystals appeared after one week from filtered yellow solution left at 25 C | 7 · Experimental - Synthesis |