Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Re-refinement of sodium ammonium sulfate dihydrate at 170 K.

ABSTRACT: The title compound, sodium ammonium sulfate dihydrate (SASD), NaNH₄SO₄·2H₂O, a synthetic analogue of the mineral lecontite, is a well known ferroelectric. The crystal structure of the paraelectric phase has been re-refined at 170 K on the basis of single-crystal X-ray data, improving the previous study [Arzt & Glazer (1994 ▸). Acta Cryst. B50, 425-431] in terms of accuracy regarding hydrogen-atom positions and thus details of the hydrogen bonding. O-H⋯O and N-H⋯O hydrogen bonds between the principal building units [Na(OH₂)₄O₂ octa-hedra, SO₄ tetra-hedra and ammonium cations] constitute a three-dimensional network structure.

SUBMITTER: Eckhardt T

PROVIDER: S-EPMC9462271 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Re-refinement of sodium ammonium sulfate dihydrate at 170 K.

Eckhardt Tamira T Wagner Christoph C Imming Peter P Seidel Rüdiger W RW

IUCrData 20200925 Pt 9

The title compound, sodium ammonium sulfate dihydrate (SASD), NaNH4SO4·2H2O, a synthetic analogue of the mineral lecontite, is a well known ferroelectric. The crystal structure of the paraelectric phase has been re-refined at 170 K on the basis of single-crystal X-ray data, improving the previous study [Arzt & Glazer (1994 ▸). Acta Cryst. B50, 425-431] in terms of accuracy regarding hydrogen-atom positions and thus details of the hydrogen bonding. O ...[more]

PMID: 36338904

Similar Datasets

Bis(di-cyclo-hexyl-ammonium) sulfate dihydrate.

Project description:In the title dihydrate salt, 2C12H24N(+)·SO4 (2-)·2H2O, the cation possesses twofold rotational symmetry, with the N atom situated on the twofold axis. The sulfate anion has fourfold roto-inversion symmetry, with the S atom located on the -4 axis. In the crystal, the components are linked via ammonium-sulfate N-H⋯O and water-sulfate O-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3998410 | biostudies-literature

Crystal structure of bis-(di-methyl-ammonium) hexa-aqua-nickel(II) bis-(sulfate) dihydrate.

Project description:In the title salt, (C2H8N)2[Ni(H2O)6)](SO4)2·2H2O, the Ni(II) cation is located on a centre of inversion and exhibits a slightly distorted octa-hedral arrangement of water mol-ecules. The Ni-O bond lengths in the complex [Ni(H2O)6](2+) cation show a distribution as in the related Tutton salt (NH4)2[Ni(H2O)6](SO4)2, but are longer in average [2.056 (13) versus 2.037 (12) Å]. The noncoordinating water mol-ecules and di-methyl-ammonium cations connect the sulfate and [Ni(H2O)6](2+) octa-hedra via O-H⋯O and N-H⋯O hydrogen bonds from weak up to medium strength into a three-dimensional framework whereby the complex metal cations and sulfate anions are arranged in sheets parallel (001).

| S-EPMC4257308 | biostudies-literature

Crystal structure of bis-(di-methyl-ammonium) hexa-aqua-cobalt(II) bis-(sulfate) dihydrate.

Project description:The title salt, (C2H8N)2[Co(H2O)6)](SO4)2·2H2O, is isotypic with (C2H8N)2[Ni(H2O)6)](SO4)2·2H2O. The Co-O bond lengths in the [Co(H2O)6](2+) complex cation show very similar distances as in the related Tutton salt (NH4)2[Co(H2O)6)](SO4)2 [average 2.093 (17) Å], but are significantly longer than in the isotypic Ni(II) compound (Δd ≃ 0.04 Å). The cobalt cation reaches an overall bond-valence sum of 1.97 valence units. The S-O distances are nearly equal, ranging from 1.454 (4) to 1.470 (3) Å [mean 1.465 (12) Å]; however, the O-S-O angles vary clearly from 108.1 (2) to 110.2 (2)° [average bond angle 109.5 (9)°]. The non-coordinating water mol-ecules and di-methyl-ammonium cations connect the sulfate tetrahedra and the [Co(H2O)6](2+) octa-hedron via O-H⋯O and N-H⋯O hydrogen bonds of weak up to medium strength into a three-dimensional framework whereby the complex metal cations and sulfate anions are arranged in sheets parallel to (001).

| S-EPMC4438788 | biostudies-literature

Re-refinement of 4xan: hen egg-white lysozyme with carboplatin in sodium bromide solution.

Project description:A re-refinement of 4xan, hen egg-white lysozyme (HEWL) with carboplatin crystallized in NaBr solution, has been made and is published here as an addendum to Tanley et al. [(2014), Acta Cryst. F70, 1135-1142]. This follows a previous re-refinement and PDB deposition (4yem) by Shabalin et al. [(2015), Acta Cryst. D71, 1965-1979]. The critical evaluation of the original PDB deposition (4xan), and the subsequent critical examination of the re-refined structure (4yem), has led to an improved model (PDB code 5hmj).

| S-EPMC4774886 | biostudies-literature

Tetra-methyl-ammonium hemi(terephthalate) dihydrate.

Project description:In the title compound, (CH(3))(4)N(+)·0.5C(8)H(4)O(4) (2-)·2H(2)O, the complete terephthalate dianion is completed by twofold symmetry and has a dihedral angle of 23.5 (2)° between the carboxyl-ate group and its parent ring. Two independent water mol-ecules serve as both donors and acceptor in the construction of undulating hydrogen-bonded host layers with various O-H⋯O contacts ocurring between the anion and two water mol-ecules. At the same time, the tetra-methyl-ammonium cations, as the sphere-like guest species, are arranged in two rows between neighboring host layers, with an approximate inter-layer distance of 7.36 Å, forming a sandwich-like crystal structure.

| S-EPMC3151964 | biostudies-literature

Bis(tetra-ethyl-ammonium) oxalate dihydrate.

Project description:The title compound, 2C(8)H(20)N(+)·C(2)O(4) (2-)·2H(2)O, synthesized by neutralizing H(2)C(2)O(4)·2H(2)O with (C(2)H(5))(4)NOH in a 1:2 molar ratio, is a deliquescent solid. The oxalate ion is nonplanar, with a dihedral angle between carboxyl-ate groups of 64.37 (2)°. O-H⋯O hydrogen bonds of moderate strength link the O atoms of the water mol-ecules and the oxalate ions into rings parallel to the c axis. The rings exhibit the graph-set motif R(4) (4)(12). In addition, there are weak C-H⋯O inter-actions in the crystal structure.

| S-EPMC3414309 | biostudies-literature

Tetra-ethyl-ammonium l-tartarate dihydrate.

Project description:In the crystal structure of the title compound, C(8)H(20)N(+)·C(4)H(5)O(6) (-)·2H(2)O, the ions and water mol-ecules are linked via O-H⋯O and C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (001).

| S-EPMC2960025 | biostudies-literature

Bis(1,2,3-benzotriazolium) sulfate dihydrate.

Project description:In the asymmetric unit of the title hydrated salt, 2C6H6N3 (+)·SO4 (2-)·2H2O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water mol-ecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO4 (2-)·3H2O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N-H⋯O(sulfate), N-H⋯O(water), O-H⋯O(sulfate) and O-H⋯O(water), with donor-acceptor distances in the range 2.5490 (13)-2.7871 (12) Å, form a three-dimensional array.

| S-EPMC3629645 | biostudies-literature

Benzyl-hexa-decyl-dimethyl-ammonium chloride dihydrate.

Project description:The title compound, C25H46N+·Cl-·2H2O, crystallizes in the space group P21 with one organic mol-ecule in the asymmetric unit. The compound belongs to a class of benzalkonium chlorides (BACs) with an alkyl chain length of 16 carbon atoms in an all-trans conformation.

| S-EPMC9993895 | biostudies-literature

Diammonium tricadmium tris-(sulfate) dihydroxide dihydrate.

Project description:The title compound, (NH(4))(2)Cd(3)(SO(4))(3)(OH)(2)(H(2)O)(2), has been obtained serendipitously. It is isotypic with the heavier alkali analogues M(2)Cd(3)(SO(4))(3)(OH)(2)(H(2)O)(2) (M = K, Rb, Cs). The structure contains two Cd(2+) ions, one in a general position and one with site symmetry m. The former Cd(2+) ion is coordinated by three O atoms of three SO(4) groups, two hydroxide O atoms and one water O atom, the latter Cd(2+) ion by four O atoms of four SO(4) groups and two hydroxide O atoms, both in a distorted octa-hedral coordination geometry. This arrangement leads to the formation of a layered framework extending parallel to (100), with the ammonium cations situated in the voids. O-H⋯O hydrogen bonds involving the water mol-ecules, hydroxide groups and sulfate O atoms, as well as N-H⋯O hydrogen bonds between ammonium cations and sulfate O atoms consolidate the crystal packing.

| S-EPMC3089235 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data