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Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287

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1D_and_2D_sup_2020.pdf (539.6Kb)
Authors
Ristić, Predrag
Todorović, Tamara
Blagojević, Vladimir A.
Klisurić, Olivera
Marjanović, Ivana
Holló, Berta Barta
Vulić, Predrag J.
Gulea, Mihaela
Donnard, Morgan
Monge, Miguel
Rodríguez-Castillo, María
López-de-Luzuriaga, José M.
Filipović, Nenad R.
Dataset (Published version)
Metadata
Show full item record
Abstract
Table S1. Crystallographic data and refinement parameters for SQUEEZED 3 with general formula {[Ag2(H2BTEC)(L)2]}∞; Table S2. Pairwise interaction energies in the crystal structure of 1 based on B3LYP/ DGDZVP energy mode; Table S3. Pairwise interaction energies in the crystal structure of 2 based on B3LYP/ DGDZVP energy mode; Table S4. Pairwise interaction energies in the crystal structure of 3 based on B3LYP/ DGDZVP energy model; Table S5. Pairwise interaction energies in the crystal structure of 4 based on B3LYP/ DGDZVP energy model; Powder X-ray diffraction analysis: All samples correspond to the single-phase X-ray powder patterns (Figure S1) in accordance with the structural model obtained by the single-crystal X-ray diffraction. It should be noted that the best overlap of peaks in the powder pattern for 3 was obtained using SQUEEZED cif single crystal data. According to the results of powder X-ray structural analysis, as well as thermogravime...tric analysis, 3 readily loses solvent water molecules without change of the structure. For 1, 2 and 4, given the absence of any secondary phases, it can be concluded that all of the samples are stable in air under conditions of manual pulverization required to create powder samples from single crystals.

Keywords:
coordination polymers / crystalographic data / crystalographic refinement
Source:
Crystal Growth & Design, 2020
Publisher:
  • American Chemical Society
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200116 (University of Belgrade, Faculty of Agriculture) (RS-200116)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
  • The DGI(MEC)/FEDER (CTQ2016-75816-C02-02-P)
Note:
  • Supplementary material for: http://dx.doi.org/10.1021/acs.cgd.0c00287
  • Related to published version: https://hdl.handle.net/21.15107/rcub_dais_8960
  • Related to accepted version: https://hdl.handle.net/21.15107/rcub_dais_8956
Related info:
  • Referenced by
    http://dx.doi.org/10.1021/acs.cgd.0c00287
  • Referenced by
    https://hdl.handle.net/21.15107/rcub_dais_8960
  • Referenced by
    https://hdl.handle.net/21.15107/rcub_dais_8956

ISSN: 1528-7483

[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_dais_9452
URI
https://dais.sanu.ac.rs/123456789/9452
Collections
  • ИТН САНУ Истраживачки подаци / ITS SASA Research data
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASA
TY  - DATA
AU  - Ristić, Predrag
AU  - Todorović, Tamara
AU  - Blagojević, Vladimir A.
AU  - Klisurić, Olivera
AU  - Marjanović, Ivana
AU  - Holló, Berta Barta
AU  - Vulić, Predrag J.
AU  - Gulea, Mihaela
AU  - Donnard, Morgan
AU  - Monge, Miguel
AU  - Rodríguez-Castillo, María
AU  - López-de-Luzuriaga, José M.
AU  - Filipović, Nenad R.
PY  - 2020
UR  - https://dais.sanu.ac.rs/123456789/9452
AB  - Table S1. Crystallographic data and refinement parameters for SQUEEZED 3 with general formula {[Ag2(H2BTEC)(L)2]}∞; Table S2. Pairwise interaction energies in the crystal structure of 1 based on B3LYP/ DGDZVP energy mode; Table S3. Pairwise interaction energies in the crystal structure of 2 based on B3LYP/ DGDZVP energy mode; Table S4. Pairwise interaction energies in the crystal structure of 3 based on B3LYP/ DGDZVP energy model; Table S5. Pairwise interaction energies in the crystal structure of 4 based on B3LYP/ DGDZVP energy model; Powder X-ray diffraction analysis: All  samples  correspond  to  the  single-phase  X-ray  powder  patterns  (Figure  S1)  in  accordance with the structural model obtained by the single-crystal X-ray diffraction. It should be noted that the best overlap of peaks in the powder pattern for 3 was obtained using  SQUEEZED cif single crystal   data.   According   to   the   results   of   powder   X-ray   structural   analysis,   as   well   as thermogravimetric  analysis,  3  readily  loses  solvent  water  molecules  without  change  of  the structure. For 1, 2 and 4, given the absence of any secondary phases, it can be concluded that all of  the  samples  are  stable  in  air  under  conditions  of  manual  pulverization  required  to  create powder samples from single crystals.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287
UR  - https://hdl.handle.net/21.15107/rcub_dais_9452
ER  - 
@misc{
author = "Ristić, Predrag and Todorović, Tamara and Blagojević, Vladimir A. and Klisurić, Olivera and Marjanović, Ivana and Holló, Berta Barta and Vulić, Predrag J. and Gulea, Mihaela and Donnard, Morgan and Monge, Miguel and Rodríguez-Castillo, María and López-de-Luzuriaga, José M. and Filipović, Nenad R.",
year = "2020",
abstract = "Table S1. Crystallographic data and refinement parameters for SQUEEZED 3 with general formula {[Ag2(H2BTEC)(L)2]}∞; Table S2. Pairwise interaction energies in the crystal structure of 1 based on B3LYP/ DGDZVP energy mode; Table S3. Pairwise interaction energies in the crystal structure of 2 based on B3LYP/ DGDZVP energy mode; Table S4. Pairwise interaction energies in the crystal structure of 3 based on B3LYP/ DGDZVP energy model; Table S5. Pairwise interaction energies in the crystal structure of 4 based on B3LYP/ DGDZVP energy model; Powder X-ray diffraction analysis: All  samples  correspond  to  the  single-phase  X-ray  powder  patterns  (Figure  S1)  in  accordance with the structural model obtained by the single-crystal X-ray diffraction. It should be noted that the best overlap of peaks in the powder pattern for 3 was obtained using  SQUEEZED cif single crystal   data.   According   to   the   results   of   powder   X-ray   structural   analysis,   as   well   as thermogravimetric  analysis,  3  readily  loses  solvent  water  molecules  without  change  of  the structure. For 1, 2 and 4, given the absence of any secondary phases, it can be concluded that all of  the  samples  are  stable  in  air  under  conditions  of  manual  pulverization  required  to  create powder samples from single crystals.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287",
url = "https://hdl.handle.net/21.15107/rcub_dais_9452"
}
Ristić, P., Todorović, T., Blagojević, V. A., Klisurić, O., Marjanović, I., Holló, B. B., Vulić, P. J., Gulea, M., Donnard, M., Monge, M., Rodríguez-Castillo, M., López-de-Luzuriaga, J. M.,& Filipović, N. R.. (2020). Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287. in Crystal Growth & Design
American Chemical Society..
https://hdl.handle.net/21.15107/rcub_dais_9452
Ristić P, Todorović T, Blagojević VA, Klisurić O, Marjanović I, Holló BB, Vulić PJ, Gulea M, Donnard M, Monge M, Rodríguez-Castillo M, López-de-Luzuriaga JM, Filipović NR. Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287. in Crystal Growth & Design. 2020;.
https://hdl.handle.net/21.15107/rcub_dais_9452 .
Ristić, Predrag, Todorović, Tamara, Blagojević, Vladimir A., Klisurić, Olivera, Marjanović, Ivana, Holló, Berta Barta, Vulić, Predrag J., Gulea, Mihaela, Donnard, Morgan, Monge, Miguel, Rodríguez-Castillo, María, López-de-Luzuriaga, José M., Filipović, Nenad R., "Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287" in Crystal Growth & Design (2020),
https://hdl.handle.net/21.15107/rcub_dais_9452 .

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