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  • 1
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    Online Resource
    fac -Acetonitriletricarbonyl(dimethylcarbamodithioato-κ 2 S , S ′)rhenium(I): crystal structure and Hirshfeld surface analysis
    International Union of Crystallography (IUCr) ; 2017
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 73, No. 2 ( 2017-02-01), p. 213-218
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 73, No. 2 ( 2017-02-01), p. 213-218
    Abstract: The title compound, [Re(C 3 H 6 NS 2 )(C 2 H 3 N)(CO) 3 ], features an octahedrally coordinated Re I atom within a C 3 NS 2 donor set defined by three carbonyl ligands in a facial arrangement, an acetonitrile N atom and two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. In the crystal, dithiocarbamate-methyl-H...O(carbonyl) interactions lead to supramolecular chains along [36-1]; both dithiocarbamate S atoms participate in intramolecular methyl-H...S interactions. Further but weaker acetonitrile-C—H...O(carbonyl) interactions assemble molecules in the ab plane. The nature of the supramolecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H...O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO) 3 (C 3 H 6 NS 2 ) L ] structures.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989017000755
    DOI: 10.1107/S2056989017000755/hb7651sup1.cif
    DOI: 10.1107/S2056989017000755/hb7651Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2017
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 2
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    [ N , N -Bis(2-hydroxyethyl)dithiocarbamato-κ 2 S , S ′]bis(triphenylphosphane-κ P )copper(I) chloroform monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements
    International Union of Crystallography (IUCr) ; 2016
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 72, No. 12 ( 2016-12-01), p. 1799-1805
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 72, No. 12 ( 2016-12-01), p. 1799-1805
    Abstract: The title compound, [Cu(C 5 H 5 NO 2 S 2 )(C 18 H 15 P) 2 ]·CHCl 3 , features a tetrahedrally coordinated Cu I atom within a P 2 S 2 donor set defined by two phosphane P atoms and by two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. Both intra- and intermolecular hydroxy-O—H...O(hydroxy) hydrogen bonding is observed: the former closes an eight-membered {...HOC 2 NC 2 O} ring, whereas the latter connects centrosymmetrically related molecules into dimeric aggregates via eight-membered {...H—O...H—O} 2 synthons. The complex molecules are arranged to form channels along the c axis in which reside the chloroform molecules, being connected by Cl...π(arene) and short S...Cl [3.3488 (9) Å] interactions. The intermolecular interactions have been investigated further by Hirshfeld surface analysis, which shows the conventional hydrogen bonding to be very localized with the main contributors to the surface, at nearly 60%, being H...H contacts. Solution NMR studies indicate that whilst the same basic molecular structure is retained in solution, the triphenylphosphane ligands are highly labile, exchanging rapidly with free Ph 3 P at room temperature.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989016017837
    DOI: 10.1107/S2056989016017837/hb7632sup1.cif
    DOI: 10.1107/S2056989016017837/hb7632Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2016
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 3
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    N , N ′-Bis(pyridin-4-ylmethyl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study
    International Union of Crystallography (IUCr) ; 2019
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 75, No. 8 ( 2019-08-01), p. 1133-1139
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 8 ( 2019-08-01), p. 1133-1139
    Abstract: The asymmetric unit of the title 1:1 solvate, C 14 H 14 N 4 O 2 ·C 6 H 6 [systematic name of the oxalamide molecule: N , N ′-bis(pyridin-4-ylmethyl)ethanediamide], comprises a half molecule of each constituent as each is disposed about a centre of inversion. In the oxalamide molecule, the central C 2 N 2 O 2 atoms are planar (r.m.s. deviation = 0.0006 Å). An intramolecular amide-N—H...O(amide) hydrogen bond is evident, which gives rise to an S (5) loop. Overall, the molecule adopts an antiperiplanar disposition of the pyridyl rings, and an orthogonal relationship is evident between the central plane and each terminal pyridyl ring [dihedral angle = 86.89 (3)°]. In the crystal, supramolecular layers parallel to (10\overline{2}) are generated owing the formation of amide-N—H...N(pyridyl) hydrogen bonds. The layers stack encompassing benzene molecules which provide the links between layers via methylene-C—H...π(benzene) and benzene-C—H...π(pyridyl) interactions. The specified contacts are indicated in an analysis of the calculated Hirshfeld surfaces. The energy of stabilization provided by the conventional hydrogen bonding (approximately 40 kJ mol −1 ; electrostatic forces) is just over double that by the C—H...π contacts (dispersion forces).
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989019009551
    DOI: 10.1107/S2056989019009551/hb7835sup1.cif
    DOI: 10.1107/S2056989019009551/hb7835Isup2.hkl
    DOI: 10.1107/S2056989019009551/hb7835Isup3.cml
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2019
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 4
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    (Tris{2-[(5-chloro-2-oxidobenzylidene-κ O )amino-κ N ]ethyl}amine-κ N )ytterbium(III): crystal structure and Hirshfeld surface analysis
    International Union of Crystallography (IUCr) ; 2016
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 72, No. 10 ( 2016-10-01), p. 1390-1395
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 72, No. 10 ( 2016-10-01), p. 1390-1395
    Abstract: The Yb III atom in the title complex, [Yb(C 27 H 24 Cl 3 N 4 O 3 )] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene] }tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an N 4 O 3 donor set, which defines a capped octahedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supramolecular layers that stack along the a axis, sustained by a combination of aryl-C—H...O, imine-C—H...O, methylene-C—H...π(aryl) and end-on C—Cl...π(aryl) interactions. A Hirshfeld surface analysis points to the major contributions of C...H/ H...C and Cl...H/H...Cl interactions (along with H...H) to the overall surface but the Cl...H contacts are at distances greater than the sum of their van der Waals radii.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989016013748
    DOI: 10.1107/S2056989016013748/hb7612sup1.cif
    DOI: 10.1107/S2056989016013748/hb7612Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2016
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 5
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    A cinnamaldehyde Schiff base of S -(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study
    International Union of Crystallography (IUCr) ; 2017
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 73, No. 4 ( 2017-04-01), p. 543-549
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 73, No. 4 ( 2017-04-01), p. 543-549
    Abstract: The title dithiocarbazate ester (I), C 18 H 18 N 2 S 2 [systematic name: ( E )-4-methylbenzyl 2-[( E )-3-phenylallylidene]hydrazinecarbodithioate, comprises an almost planar central CN 2 S 2 residue [r.m.s. deviation = 0.0131 Å]. The methylene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the molecule approximates mirror symmetry with the 4-tolyl group bisected by the plane. The configuration about both double bonds in the N—N=C—C=C chain is E ; the chain has an all trans conformation. In the crystal, eight-membered centrosymmetric thioamide synthons, {...HNCS} 2 , are formed via N—H...S(thione) hydrogen bonds. Connections between the dimers via C—H...π interactions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an interaction profile similar to that of a closely related analogue with an S -bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connected via N—H...S hydrogen bonds is about 0.94 kcal mol −1 more stable than that in (I).
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989017003991
    DOI: 10.1107/S2056989017003991/hb7666sup1.cif
    DOI: 10.1107/S2056989017003991/hb7666Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2017
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 6
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    3,3-Bis(2-hydroxyethyl)-1-(4-methylbenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study
    International Union of Crystallography (IUCr) ; 2019
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 75, No. 10 ( 2019-10-01), p. 1472-1478
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 10 ( 2019-10-01), p. 1472-1478
    Abstract: In the title tri-substituted thiourea derivative, C 13 H 18 N 2 O 3 S, the thione-S and carbonyl-O atoms lie, to a first approximation, to the same side of the molecule [the S—C—N—C torsion angle is −49.3 (2)°]. The CN 2 S plane is almost planar (r.m.s. deviation = 0.018 Å) with the hydroxyethyl groups lying to either side of this plane. One hydroxyethyl group is orientated towards the thioamide functionality enabling the formation of an intramolecular N—H...O hydrogen bond leading to an S (7) loop. The dihedral angle [72.12 (9)°] between the planes through the CN 2 S atoms and the 4-tolyl ring indicates the molecule is twisted. The experimental molecular structure is close to the gas-phase, geometry-optimized structure calculated by DFT methods. In the molecular packing, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...S(thione) hydrogen bonds lead to the formation of a supramolecular layer in the ab plane; no directional interactions are found between layers. The influence of the specified supramolecular interactions is apparent in the calculated Hirshfeld surfaces and these are shown to be attractive in non-covalent interaction plots; the interaction energies point to the important stabilization provided by directional O—H...O hydrogen bonds.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989019012581
    DOI: 10.1107/S2056989019012581/hb7854sup1.cif
    DOI: 10.1107/S2056989019012581/hb7854Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2019
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 7
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    A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
    International Union of Crystallography (IUCr) ; 2019
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 75, No. 1 ( 2019-01-01), p. 1-7
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 1 ( 2019-01-01), p. 1-7
    Abstract: The asymmetric unit of the title 1:2 co-crystal, C 14 H 10 O 4 S 2 ·2C 7 H 6 O 2 , comprises half a molecule of dithiodibenzoic acid [systematic name: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid, DTBA] , as the molecule is located about a twofold axis of symmetry, and a molecule of benzoic acid (BA). The DTBA molecule is twisted about the disulfide bond [the C—S—S—C torsion angle is −83.19 (8)°] resulting in a near perpendicular relationship between the benzene rings [dihedral angle = 71.19 (4)°] . The carboxylic acid group is almost co-planar with the benzene ring to which it is bonded [dihedral angle = 4.82 (12)°]. A similar near co-planar relationship pertains for the BA molecule [dihedral angle = 3.65 (15)°] . Three-molecule aggregates are formed in the crystal whereby two BA molecules are connected to a DTBA molecule via hydroxy-O—H...O(hydroxy) hydrogen bonds and eight-membered {...HOC=O} 2 synthons. These are connected into a supramolecular layer in the ab plane through C—H...O interactions. The interactions between layers to consolidate the three-dimensional architecture are π–π stacking interactions between DTBA and BA rings [inter-centroid separation = 3.8093 (10) Å] and parallel DTBA-hydroxy-O...π(BA) contacts [O...ring centroid separation = 3.9049 (14) Å] . The importance of the specified interactions as well as other weaker contacts, e.g. π–π and C—H...S, are indicated in the analysis of the calculated Hirshfeld surface and interaction energies.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989018017097
    DOI: 10.1107/S2056989018017097/hb7790sup1.cif
    DOI: 10.1107/S2056989018017097/hb7790Isup2.hkl
    DOI: 10.1107/S2056989018017097/hb7790Isup3.cml
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2019
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 8
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    Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing
    International Union of Crystallography (IUCr) ; 2019
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 75, No. 3 ( 2019-03-01), p. 308-318
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 3 ( 2019-03-01), p. 308-318
    Abstract: The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the `crystallographer's tool', PLATON [Spek (2009). Acta Cryst . D 65 , 148–155]. Thus, a brief outline of the procedures and what can be learned by using Crystal Explorer [Spackman & Jayatilaka (2009). CrystEngComm 11 , 19–23] is presented. Attention is then directed towards evaluating the nature, i.e . attractive/weakly attractive/repulsive, of specific contacts employing NCIPLOT [Johnson et al. (2010). J. Am. Chem. Soc . 132 , 6498–6506]. This is complemented by a discussion of the calculation of energy frameworks utilizing the latest version of Crystal Explorer . All the mentioned programs are free of charge and straightforward to use. More importantly, they complement each other to give a more complete picture of how molecules assemble in molecular crystals.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    DOI: 10.1107/S2056989019001129
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2019
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 9
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    Zwitterionic 4-bromo-6-methoxy-2-{[tris(hydroxymethyl)methyl]iminiumylmethyl}phenolate: crystal structure and Hirshfeld surface analysis
    International Union of Crystallography (IUCr) ; 2016
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 72, No. 8 ( 2016-08-01), p. 1223-1227
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 72, No. 8 ( 2016-08-01), p. 1223-1227
    Abstract: In the solid state, the title compound, C 12 H 16 BrNO 5 [systematic name: 4-bromo-2-((1 E )-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminiumyl}methyl)-6-methoxybenzen-1-olate] , C 12 H 16 BrNO 5 , is found in the keto–amine tautomeric form, with an intramolecular iminium-N—H...O(phenolate) hydrogen bond and an E conformation about the C=N bond. Both gauche (two) and anti relationships are found for the methylhydroxy groups. In the crystal, a supramolecular layer in the bc plane is formed via hydroxy-O—H...O(hydroxy) and charge-assisted hydroxy-O—H...O(phenolate) hydrogen-bonding interactions; various C—H...O interactions provide additional cohesion to the layers, which stack along the a axis with no directional interactions between them. A Hirshfeld surface analysis confirms the lack of specific interactions in the inter-layer region.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989016012159
    DOI: 10.1107/S2056989016012159/hb7605sup1.cif
    DOI: 10.1107/S2056989016012159/hb7605Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2016
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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  • 10
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    A non-solvated form of [( Z )- O -methyl- N -(2-methylphenyl)thiocarbamato-κ S ](triphenylphosphane-κ P )gold(I): crystal structure and Hirshfeld surface analysis
    International Union of Crystallography (IUCr) ; 2016
    In:  Acta Crystallographica Section E Crystallographic Communications Vol. 72, No. 10 ( 2016-10-01), p. 1446-1452
    Details
    In: Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 72, No. 10 ( 2016-10-01), p. 1446-1452
    Abstract: The title compound, [Au(C 9 H 10 NOS)(C 18 H 15 P)], features a near linear P—Au—S arrangement defined by phosphane P and thiolate S atoms with the minor distortion from the ideal [P—Au—S is 177.61 (2)°] being traced in part to the close intramolecular approach of an O atom [Au...O = 3.040 (2) Å]. The packing features supramolecular layers lying parallel to (011) sustained by a combination of C—H...π and π–π [inter-centroid distance = 3.8033 (17) Å] interactions. The molecular structure and packing are compared with those determined for a previously reported hemi-methanol solvate [Kuan et al. (2008). CrystEngComm , 10 , 548–564]. Relatively minor differences are noted in the conformations of the rings in the Au-containing molecules. A Hirshfeld surface analysis confirms the similarity in the packing with the most notable differences relating to the formation of C—H...S contacts between the constituents of the solvate.
    Type of Medium: Online Resource
    ISSN: 2056-9890
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2056989016014419
    DOI: 10.1107/S2056989016014419/hb7616sup1.cif
    DOI: 10.1107/S2056989016014419/hb7616Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2016
    detail.hit.zdb_id: 2843762-7
    detail.hit.zdb_id: 2041947-8
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