The birth of IUCrData

The Editors describe the innovative new data publication IUCrData.

The solid solution Ba_5.78Pb_1.22F₁₂Cl₂

The current study provides indications as to which of the three metal sites of the Ba₇F₁₂Cl₂ structure is preferentially substituted in solid solutions of the type Ba_7-xM_xF₁₂Cl₂ (M = divalent metal with ionic radius comparable to Ba²⁺) and hence could help to better understand spectroscopic data of europium-doped Ba₇F₁₂Cl₂ phosphors.

trans-Di­chlorido­{3,4-dimeth­oxy-2-[(2,3-η)-prop-2-en-1-yl]benzene}(pyridine-κN)platinum(II)

The crystal structure of the title organoplatinum(II) complex indicates that the Pt^II atom coordinates to the methyl­eugenol ligand through the ethyl­enic double bond.

2-Chloro-1-ferrocenyl­ethanone

The mol­ecular and crystal structure of 2-chloro-1-ferrocenyl­ethanone is reported.

Bis(N-benzyl-N-methyl­dithio­carbamato-κ²S,S′)(pyridine-κN)cadmium(II)

Symmetrically coordinating di­thio­carbamate ligands and a pyridine N atom define an NS₄ donor set leading to a highly distorted coordination geometry based on a square pyramid. In the mol­ecular packing, methyl­ene-C—H⋯S inter­actions and weak methyl-C—H⋯π(phen­yl) inter­actions lead to supra­molecular layers parallel to (10).

μ-Sulfido-bis­{[1,1′-bis­(di­phenylphosphanyl)ferrocene-κ²P,P′]gold} methanol monosolvate

The structure of {[1,1′-bis­(di­phenyl­phosphino)ferrocene]digold}sulfide as a methanol monosolvate is described. A psudopolymorph of this complex has been reported previously as a chloro­form disolvate.

Tetra­kis(μ₂-di­phenyl­phosphinato-κ²O,O′)tetra-μ₃-oxido-tetra­oxidohexa­molybdenum(V)

The solvent-free crystal structure of [MoO(μ₃-O)(μ₂-C₁₂H₁₀PO₂)]₄ contains an Mo₄O₄ heterocubane core.

{4,5-Dimeth­oxy-2-[(2,3-η)-2-prop-2-en-1-yl]phenyl-κC¹}(8-hy­droxy­quinolinato-κN,O)platinum(II)

The crystal structure of the organoplatinum(II) title complex has been determined in order to verify the coordination environment of the Pt^II cation. This was found to be square-planar with the N and O atoms of the quinolinate ligand cis and trans, respectively, with respect to the ethyl­enic double bond.

Polymeric structure of disodium p-terphenyl-4,4′′-di­sulfonate [Na₂(O₃S-C₆H₄-C₆H₄-C₆H₄-SO₃]

The structure is composed of alternating inorganic (Na—O) and organic para-terphenyl-4,4′′-di­sulfonate layers.

Bis(acetato-κO)bis­{2-[4-(pyridin-2-yl)phen­yl]-1H-imidazo[4,5-f][1,10]phenanthroline-κ²N,N′}cadmium(II)

In the crystal, inter­molecular N—H⋯O hydrogen bonds link mol­ecules related by translation along the a axis into linear chains, and weak C—H⋯N inter­actions link these chains into layers parallel to the (011) plane.

(Acetato-κO){2-[(2-amino­ethyl-κN)disulfan­yl]ethanaminium}di­chlorido­zinc(II)

The tetra­hedral zinc(II) complex (acetato-κO){2-[(2-amino­eth­yl)disulfan­yl]ethanaminium-κN}di­chlorido­zinc(II) is reported. The crystal structure is stabilized by a variety of N—H⋯Cl, N—H⋯O, N—H⋯S, C—H⋯Cl and C—H⋯S hydrogen bonds.

2-Chloro-1-ferrocenyl­ethanol

The mol­ecular and crystal structure of 2-chloro-1-ferrocenyl­ethanol is reported. The crystal packing involves C—H⋯O and C—H⋯Cl hydrogen bonds and C—H⋯π inter­actions.

Crystal structure of (η²,η²-cyclo­octa-1,5-diene)(η⁵-inden­yl)cobalt(I)

In the structure of (η²,η²-cyclo­octa-1,5-diene)(η⁵-inden­yl)cobalt(I) there are two unique molecules in the asymmetric unit. No notable intermolecular interactions are found in the crystal packing.

(η⁴-Bi­cyclo­[2.2.1]hepta-2,5-diene)bis­(η²-3,5-di-tert-butyl-1,2,4-di­aza­phospho­lido)ruthenium

In the [Ru(C₁₀H₁₈N₂P)₂(C₇H₈)], the two 1,2,4-di­aza­phospho­lide (dp) ligands are coordinated to the Ru^II ion in an almost perfect η²-geometry. The N—Ru—N angles within each η²-1,2,4-di­aza­phospho­lide ligand are similar, and hence the coodination geometry around the Ru^II ion is highly distorted from the expected octa­hedral geometry.

Bis[μ-2-(phenyl­sulfan­yl)anilido-κ²N:N]bis­[bis­(tetra­hydro­furan-κO)lithium]

The crystal structure of the lithium salt of 2-(phenyl­sulfan­yl)anilide is reported as its tetra­hydro­furan solvate. In the solid state, it exists as a centrosymmetric dimer with a planar Li₂N₂ ring and four tetra­hydro­furan mol­ecules coordinating to the two lithium atoms in an overall distorted tetra­hedral coordination environment.

Tetra­ethyl pyrazine-2,3,5,6-tetra­carboxyl­ate

The crystal structure of tetra­ethyl pyrazine-2,3,5,6-tetra­carboxyl­ate is reported. In the crystal, mol­ecules stack along the a-axis direction but there no significant inter­molecular inter­actions present.

3,3′-[(Cyclo­hexane-1,4-di­yl)bis­(aza­nedi­yl)]bis­(cyclo­hex-2-en-1-one)

The structure of an unusual centrosymmetric cyclo­hexane-1,4-di­amine derivative is reported with cyclo­hex-2-en-1-one substituents on each of the N atoms.

Ethyl 2-(5-bromo-2-iodo­anilino)cyclo­pent-1-ene-1-carboxyl­ate

In ethyl 2-(5-bromo-2-iodo­anilino)cyclo­pent-1-ene-1-carboxyl­ate, an unusual intra­molecular bifurcated N—H⋯(O,I) hydrogen bond helps to establish the mol­ecular conformation, in which the I atom and the C=O grouping are syn.

1-[5-(2-Chloro­phen­yl)-3-(4-methyl­phen­yl)-4,5-di­hydro-1H-pyrazol-1-yl]ethan-1-one

The title compound crystallized with two independent mol­ecules (the S and R enanti­omers) in the asymmetric unit. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds forming chains along the c-axis direction.

cis,trans,cis-1,2,3,4-Tetra­kis­[2-(ethyl­sulfan­yl)phen­yl]cyclo­butane

The title cyclo­butane derivative was formed serendipitously through a photochemically initiated [2 + 2] cyclo­addition. The cyclo­butane ring shows angular and torsional strains. The C_cb—C_cb—C_b angles between the cyclo­butane (cb) ring atoms and the attached benzene (b) ring atoms are widened. A weak intra­molecular C—H⋯S hydrogen-bonding inter­action between one of the cyclo­butane ring H atoms and the S atom may help to establish the mol­ecular conformation.

[1-(2,5-Di­chloro­anilino)-5-methyl-1H-1,2,3-triazol-4-yl]methanol

The title mol­ecule has the hy­droxy group and benzene ring disposed to either sides of the central 1,2,3-triazolyl ring. Hy­droxy-O—H⋯N(ring) and amine-N—H⋯O(hy­droxy) hydrogen bonding lead to supra­molecular layers in the extended structure.

3-(2-Hy­droxy­eth­yl)-3-methyl-1-(4-methyl­benzo­yl)thio­urea

The mol­ecular structure of the title thio­urea derivative is twisted about the S=C—N(H)—C(=O) bond [torsion angle = 30.4 (4)°]; an intra­molecular N—H⋯O(hy­droxy) hydrogen bond is noted. In the mol­ecular packing, helical supra­molecular chains are sustained by hy­droxy-O—H⋯O(carbon­yl) hydrogen bonds.

3-[(2-Hy­droxy­benz­yl)aza­nium­yl]propano­ate monohydrate

The zwitterion adopts a flattened U-shaped conformation to accommodate intra­molecular N—H⋯O(carboxyl­ate/hy­droxy) hydrogen bonds. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds stabilize the three-dimensional architecture.

6-Bromo-1H-indole-2,3-dione hemihydrate

The title isatin mol­ecule is planar and co-crystallizes with half a mol­ecule of water (twofold symmetry). Hydrogen bonding (O—H⋯O and N—H⋯O), halogen bonding (Br⋯O) and π–π inter­actions consolidate a three-dimensional architecture.

3-(1-{[1-(4-Bromo­phen­yl)-1H-1,2,3-triazol-4-yl]meth­yl}piperidin-4-yl)-6-fluoro-1,2-benzoxazole hemihydrate

The title compound crystallizes as a hemihydrate with the water mol­ecule located on a twofold rotation axis. In the crystal, mol­ecules related by a twofold rotation axis are linked via O—H⋯N hydrogen bonds involving the water mol­ecule forming dimers.

L-Me­thio­nine–succinic acid (2/1)

The asymmetric unit of the title compound is composed of two crystallographically independent me­thio­nine residues, which exist in the zwitterionic form, and a neutral succinic acid mol­ecule. In the crystal, the three components are linked by a series of N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, forming slabs parallel to (001).

6-Methyl-2-[(6-methyl­pyridin-2-yl)amino]­pyridinium chloride chloro­form monosolvate

In the crystal structure, the organic cations, the chloride anions and the chloro­form solvent mol­ecules are linked by N—H⋯Cl and C—H⋯Cl inter­actions into chains that propagate along the c axis.

Tramadolium 2-chloro­benzoate

In the crystal, the cations are linked to the anions by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, generating [010] chains. Further C—H⋯O and C—H⋯π inter­actions are also observed, which link the chains into a three-dimensional framework.

N-Benzyl-N-[2-(N-benzyl-N′,N′,N′′,N′′-tetra­methyl­guanidinium­yl)eth­yl]-N′,N′,N′′,N′′-tetra­methyl­guanidinium dibromide 1.5-hydrate

In the hydrated title compound,the C–N bonds in both CN₃ units of the dication show partial double-bond character and the positive charges are delocalized. The crystal structure is stabilized by a three-dimensional network of O—H⋯O, O—H⋯Br and C—H⋯Br hydrogen bonds.

1-Anilino-5-methyl-1H-1,2,3-triazole-4-carbaldehyde

The N-bound phenyl ring lies prime to the rest of the planar mol­ecule. Supra­molecular zigzag chains are formed by amine-N—H⋯N(triazol­yl) hydrogen bonds.

(Z)-3-Allyl-5-(3-meth­oxy­benzyl­idene)-2-sulfanyl­idene-1,3-thia­zolidin-4-one

In the mol­ecule of (Z)-5-(3-meth­oxy­benzyl­idene)-3-allyl-2-thioxo­thia­zolidin-4-one, the rhodanine ring and the 3-meth­oxy­benzyl­idene ring are nearly coplanar.

9-(5-Bromo-2-hy­droxy­phen­yl)-10-(2-hy­droxy­eth­yl)-3,4,6,7-tetra­hydro­acridine-1,8(2H,5H,9H,10H)-dione

The structure of a tetra­hydro­acridine-1,8-dione is reported with a bromo­hydroxy­phenyl-substituent on the central carbon atom of the di­hydro­pyridine ring and a 2-hy­droxy­ethyl substituent on the N atom.

Di­methyl­ammonium 2-amino-5-nitro­terephthalate hemihydrate

A di­methyl­ammonium­terephthalate is reported with a di­methyl­ammonium cation and a terephthalate anion in the asymmetric unit. Extensive N—H⋯O and O—H⋯O hydrogen bonding is observed.

2-(Phenyl­sulfanyl)­aniline

In the title compound, the aniline and phenyl rings are inclined to one another by 81.31 (7)°. In the crystal, mol­ecules are linked via N—H⋯S hydrogen bonds, forming chains along [10].

Morpholine-4-carboxamidinium sulfate

In the title compound,the C—N bonds in both CN₃ units of the cations show partial double-bond character and the positive charge is delocalized. The crystal structure is stabilized by a three-dimensional network of N—H⋯O hydrogen bonds between the cations and the sulfate ion.

(7, 8-Di­methyl-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodi­thio­ate

In the title compound, the chromene and morpholine rings are almost perpendicular to each other.

syn-6,15-Dihy­droxy-2,11-di­thia­[3.3]meta­cyclo­phane ethyl acetate monosolvate

The title functionalized meta­cyclo­phane was crystallized as an ethyl acetate solvate.

2-Bromo-5-methyl­pyridine

The whole mol­ecule of the title compound is generated by crystallographic mirror symmetry, with the mol­ecule lying in a mirror plane.

Di­ethyl 2,2′-({[1,4-phenyl­enebis(aza­nedi­yl)]bis­(methyl­ene)}bis­(1H-pyrrole-2,1-di­yl))di­acetate

The complete mol­ecule of the title secondary amine is generated by crystallographic inversion symmetry. The pyrrole groups have a anti orientation with respect to the central benzene ring. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds forming layers parallel to the ac plane.

5-Chloro-1-phenyl­pentan-1-one

The crystal structure of 5-chloro-1-phenyl­pentan-1-one is reported. Nearly planar mol­ecules of the title compound are arranged head-to-tail in the monoclinic structure.

(E)-N-[Cyclo­pent­yl(morpholin-4-yl)­methylid­ene]-4-fluoro­benzene­sulfonamide

In the title compound, the bond lengths at the amidine N—C—N grouping are similar, indicating significant conjugation.

1-Methyl-3,5-di­phenyl-1H-1,2,4-di­aza­phosphole

In the N-substituted 1,2,4-di­aza­phosphole, C₁₅H₁₃N₂P, the phenyl rings make dihedral angles of 29.8 (3) and 55.9 (3)° with the 1,2,4-di­aza­phosphole ring.

Crystal structure of dimeth­yl[(E)-2-(1-methyl-5-nitro-1H-imidazol-4-yl)ethen­yl]amine

The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked by C—H⋯O hydrogen bonds, forming zizgag chains along [10-1].

tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate

Inter­molecular C—H⋯O hydrogen bonding to carboxyl and N-oxide O-atom acceptors gives a cyclic dimer substructure with an (18) motif which is extended into a undulating sheet structure lying parallel to (100) through weak C—H⋯O_oxide hydrogen bonds.

3,5,7-Triacet­oxy-2-(3,4-di­acet­oxy­phen­yl)-4H-1-benzo­pyran-4-one

In the crystal, C—H⋯O hydrogen-bonding inter­actions give rise to chains extending along b.

2-Di­methyl­amino-1-(2-eth­oxy-2-oxoeth­yl)-3-methyl-4,5-di­hydro­imidazolium tetra­phenyl­borate

The structure of the guanidinium salt 2-dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate is reported. The central CN₃ unit adopts a trigonal–planar geometry. The crystal structure is stabilized by C—H⋯π inter­actions.

(6-Bromo-2-oxo-2H-chromen-4-yl)methyl di­ethyl­carbamodi­thio­ate

The title compound, C₁₅H₁₆BrNO₂S₂, π–π inter­actions between pyran and benzene rings of chromene [shortest centroid–centroid distance = 3.7588 (14) Å] occur.

N,N,N-Tri­ethyl­ethanaminium 5,11,17,23-tetra-tert-butyl-25-cyano­meth­oxy-26,28-dihy­droxy-27-oxido-2,8,14,20-tetra­thia­calix[4]arene: a mol­ecular salt

In the title mol­ecular salt, the tetra­thia­calixarene anion has a cone conformation, probably determined by intra­molecular O—H⋯O hydrogen bonds.

1-[(4-Meth­oxy­phen­yl)sulfon­yl]-1H-indole-3-carbaldehyde

The crystal structure of 1-[(4-meth­oxy­phen­yl)sulfon­yl]-1H-indole-3-carbaldehyde is stabilized by inter­molecular C—H⋯O hydrogen bonds.

Di­ethyl 4-(3-chloro­phen­yl)-2-methyl-6-phenyl-1,4-di­hydro­pyridine-3,5-di­carboxyl­ate

In the crystal of C₂₄H₂₄ClNO₄, mol­ecules are linked into [100] C(6) chains by N—H⋯O hydrogen bonds.