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1.  1-[(4-{[(2-Oxo-1,2-dihydro­naphthalen-1-yl­idene)meth­yl]amino}­anilino)methyl­idene]naphthalen-2(1H)-one dihydrate 
The title compound, C28H20N2O2·2H2O, comprises a Schiff base mol­ecule with an imposed inversion centre in the middle of p-phenyl­enediamine unit and water mol­ecules of crystallization. In the structure, the Schiff base mol­ecule is present as the keto–amino tautomer with a strong intra­molecular N—H⋯O hydrogen bond. The Schiff base mol­ecules and water mol­ecules of crystallization create infinite [010] columns through O—H⋯O hydrogen bonds. Inter­molecular attractions within columns are through additional π–π inter­actions [centroid–centroid distance = 3.352 (1) Å] between parallel Schiff base mol­ecules. The columns are joined into infinite (011) layers through weak C—H⋯O hydrogen bonds. The layers pack in an assembly by van der Waals attractions, only being effective between bordering non-polar naphthalene ring systems.
doi:10.1107/S1600536811041870
PMCID: PMC3247366  PMID: 22219984
2.  trans-Diaqua­bis(ethyl­enediamine-κ2 N,N′)copper(II) bis[3-(3-pyrid­yl)propionate] dihydrate 
The asymmetric unit of the title complex, [Cu(C2H8N2)2(H2O)2](C8H8NO2)2·2H2O, contains one anion, one half-cation and one water mol­ecule. The CuII atom in the [Cu(en)2(H2O)2]2+ cation (en is ethyl­enediamine) lies on an inversion centre. The four N atoms of the en ligands in the equatorial plane around the CuII atom form a slightly distorted square-planar arrangement, while the slightly distorted Jahn–Teller octa­hedral coordination is completed by two water O atoms in axial positions. In the crystal structure, intra- and inter­molecular N—H⋯O and O—H⋯O hydrogen bonds form a three-dimensional network.
doi:10.1107/S1600536808005400
PMCID: PMC2960896  PMID: 21201981
3.  N,N′-Bis(3-methyl­phen­yl)succinamide dihydrate 
The asymmetric unit of the title compound, C18H20N2O2·2H2O, contains half a mol­ecule with a center of symmetry at the mid-point of the central C—C bond. The N—H bonds in the amide fragments are anti to the meta-methyl groups in the adjacent benzene rings. The dihedral angle between the benzene ring and the NH—C(O)—CH2 segment in the two halves of the mol­ecule is 5.6 (4)°. In the crystal, the packing of mol­ecules through O—H⋯O and N—H⋯O hydrogen-bonding inter­actions leads to the formation of layers parallel to the bc plane. The methyl group is disordered with respect to the 3- and 5-positions of the benzene ring, with site-occupation factors of 0.910 (8) and 0.090 (8).
doi:10.1107/S1600536811020940
PMCID: PMC3152126  PMID: 21836999
4.  (1E,1′E)-4,4′-[1,1′-(Hydrazine-1,2-diyl­idene)bis­(ethan-1-yl-1-yl­idene)]diphenol dihydrate 
The asymmetric unit of the title compound, C16H16N2O2·2H2O, contains one half-mol­ecule of diphenol and one water mol­ecule. The complete diphenol mol­ecule is generated by a crystallographic inversion centre. In the mol­ecule, the central Cmeth­yl—C=N—N=C—Cmeth­yl plane makes a dihedral angle of 8.88 (6)° with its adjacent benzene ring. In the crystal, the components are linked by O—H⋯N and O—H⋯O hydrogen bonds into a three-dimensional network. The crystal structure is further stabilized by a weak C—H⋯π inter­action.
doi:10.1107/S1600536811029679
PMCID: PMC3200688  PMID: 22064463
5.  A new Schiff base nickel(II) complex: {5,5′-dihydr­oxy-2,2′-[o-phenyl­enebis(nitrilo­methyl­idyne)]diphenolato}nickel(II) methanol disolvate 
The monomeric title nickel(II) complex of a salicylaldimine, [Ni(C20H14N2O4)]·2CH3OH, was obtained by the reaction of 2,4-dihydroxy­benzaldehyde and 1,2-phenyl­enediamine with nickel(II) acetate. The NiII atom is coordinated by two N atoms [Ni—N = 1.839 (2) Å] and two O atoms [Ni—O = 1.8253 (19) Å] in an approximately square-planar geometry. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into a chain along [001].
doi:10.1107/S160053680904063X
PMCID: PMC2971377  PMID: 21578111
6.  Tetra­aqua­bis[4-(4-pyrid­yl)pyrimidine-2-sulfonato]copper(II) dihydrate 
In the title complex, [Cu(C9H6N3O3S)2(H2O)4]·2H2O, the CuII atom lies on an inversion centre and is coordinated by four water mol­ecules in equatorial positions and two N atoms from two 4-(4-pyrid­yl)pyrimidine-2-sulfonate ligands in apical positions. The asymmetric unit contains half of the complex and one free water mol­ecule. The water mol­ecules, including the uncoordinated water mol­ecules, and sulfonate O atoms are involved in O—H⋯O and O—H⋯N hydrogen-bonding inter­actions.
doi:10.1107/S1600536809011738
PMCID: PMC2977545  PMID: 21583731
7.  6,6′-Dihydr­oxy-2,2′-[(pentane-1,5-diyl­dioxy)bis­(nitrilo­methyl­idyne)]diphenol 
The mol­ecule of the title compound, C19H22N2O6, assumes a W-shaped configuration with the dihedral angle between the two halves of the mol­ecule being 82.48 (5)°. There is one half-mol­ecule in the asymmetric unit with a crystallographic twofold rotation axis passing through the central C atom of the five methylene groups in the [—CH=N—O—(CH2)5—O—N=CH—] bridge. The dihedral angle formed by the two benzene rings in each mol­ecule of the title compound is 84.18 (4)°. There are strong intra­molecular O—H⋯N and O—H⋯O hydrogen bonds and weak inter­molecular π–π stacking inter­actions between neighbouring benzene rings, and the inter­molecular plane-to-plane distances are 3.488 (2) and 3.841 (3) Å along the b and c axes, respectively. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link each mol­ecule to two others, forming an infinite three-dimensional supra­molecular structure.
doi:10.1107/S1600536808023064
PMCID: PMC2962213  PMID: 21203294
8.  Hexaaqua­(5,7-dihydr­oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonato)calcium(II) 5,7-dihydr­oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate trihydrate 
In the title compound, [Ca(C15H9O7S)(H2O)6](C15H9O7S)·3H2O, the Ca centre has a distorted deca­hedral geometry, coordinated by six O atoms from water mol­ecules and one sulfonate O atom. The crystal structure is stabilized by aromatic π–π inter­actions, with centroid–centroid distances of 3.765 (5) and 3.896 (5) Å between the phenyl ring and the benzene ring of the chromene unit of neighbouring mol­ecules. In addition, the stacked mol­ecules exhibit inter- and intra­molecular O—H⋯O hydrogen bonds, including the uncoordinated water mol­ecules.
doi:10.1107/S1600536808037586
PMCID: PMC2959999  PMID: 21581174
9.  3,3′-[1,4-Phenyl­enebis(methyl­ene)]­bis­(1-propyl­benzimidazolium) dichloride dihydrate 
The asymmetric unit of the title compound, C28H32N4 2+·2Cl−·2H2O, contains half of a 3,3′-[1,4-phenyl­enebis(methyl­ene)]bis­(1-propyl­benzimidazolium) cation, one chloride anion and one water mol­ecule. The complete cation is generated by a crystallographic inversion center. The central benzene ring forms a dihedral angle of 66.06 (11)° with its adjacent benzimidazolium ring system. In the crystal, the cations, anions and water mol­ecules are linked by O—H⋯Cl, C—H⋯O and C—H⋯Cl hydrogen bonds into a three-dimensional network. The crystal packing is further stabilized by π–π inter­actions, with centroid–centroid distances of 3.5561 (15) and 3.6708 (15) Å.
doi:10.1107/S1600536812007738
PMCID: PMC3297903  PMID: 22412706
10.  Tetra­aqua­bis{2-[4-(3-pyrid­yl)pyrimidin-2-ylsulfan­yl]acetato}manganese(II) dihydrate 
In the title compound, [Mn(C11H8N3O2S)2(H2O)4]·2H2O, the MnII ion lies on an inversion centre and is coordinated by four water mol­ecules in equatorial positions and two N atoms from two 2-[4-(3-pyrid­yl)pyrimidin-2-ylsulfan­yl]acetate ligands in the axial positions. The water mol­ecules, including the uncoordinated water mol­ecules, and the acetate O atoms are involved in O—H⋯O and O—H⋯N hydrogen-bonding inter­actions, which link the components into layers parallel to the a (b + c) plane.
doi:10.1107/S1600536809033078
PMCID: PMC2970048  PMID: 21577466
11.  {5,5′-Dihydr­oxy-2,2′-[o-phenyl­enebis­(nitrilo­methyl­idyne)]diphenolato}nickel(II) dihydrate 
In the title complex, [Ni(C20H14N2O4)]·2H2O, the NiII ion is in an essentially square-planar geometry involving an N2O2 atom set of the tetra­dentate Schiff base ligand. The Ni atom lies on a crystallographic twofold rotation axis. The asymmetric unit contains one half-mol­ecule of the complex and a water mol­ecule. An inter­molecular O—H⋯O hydrogen bond forms a four-membered ring, producing an R 1 2(4) ring motif involving a bifurcated hydrogen bond to the phenolate O atoms of the complex mol­ecule. In the crystal structure, mol­ecules are linked by π–π stacking inter­actions, with centroid–centroid distances in the range 3.5750 (11)–3.7750 (11) Å. As a result of the twofold symmetry, the central benzene ring makes the same dihedral angle of 15.75 (9)° with the two outer benzene rings. The dihedral angle between the two hydroxy­phenyl rings is 13.16 (5)°. In the crystal structure, mol­ecules are linked into infinite one-dimensional chains by directed four-membered O—H⋯O—H inter­actions along the c axis and are further connected by C—H⋯O and π–π stacking into a three-dimensional network. An inter­esting feature of the crystal structure is the short Ni⋯O, O⋯O and N⋯N inter­actions which are shorter than the sum of the van der Waals radii of the relevant atoms. The crystal structure is stabilized by inter­molecular O—H⋯O and C—H⋯O hydrogen bonds and by π–π stacking inter­actions.
doi:10.1107/S1600536808026093
PMCID: PMC2960688  PMID: 21201624
12.  2,5-Dihy­droxy­terephthalic acid dihydrate 
The title compound, C8H6O6·2H2O, was obtained by accident within a project on the synthesis of metal–organic coordination polymers by the reaction of LiOH with 2,5-dihy­droxy­terephthalic acid under solvothermal conditions. The asymmetric unit consists of half a 2,5-dihy­droxy­terephthalic acid mol­ecule located on a centre of inversion and one solvent water mol­ecule that occupies a general position. The 2,5-dihy­droxy­terephthalic acid mol­ecules are connected to the water mol­ecules via O—H⋯O hydrogen bonding to form a layer in the ab plane.
doi:10.1107/S1600536810025766
PMCID: PMC3007543  PMID: 21588257
13.  N-(4-Amino­phen­yl)-1,8-naphthalimide hemihydrate 
The title compound, C18H12N2O2·0.5H2O, was prepared by the reaction of 1,4-phenyl­enediamine with 1,8-naphthalic anhydride in refluxing dimethyl­formamide. The structure is stabilized by N—H⋯O and O—H⋯O hydrogen bonds. There are π–π stacking inter­actions [centroid-centroid distances of 3.718 (2), 3.510 (2) and 3.546 (2) Å] and C—H⋯π inter­actions between the mol­ecules. The water molecule lies on a twofold rotation axis. Its two H atoms are disordered equally over two positions.
doi:10.1107/S160053680706583X
PMCID: PMC2915319  PMID: 21200828
14.  (2E)-3-(4-Methyl­phen­yl)-1-(3-nitro­phen­yl)prop-2-en-1-one 
The title compound, C16H13NO3, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 4-methyl­phenyl and 3-nitro­phenyl groups is 4.0 (3)° in mol­ecule A and 16.2 (7)° in mol­ecule B. Inter­molecular C—H⋯O hydrogen bonding involving the O atoms of the 3-nitro­phenyl group of both independent mol­ecules link the mol­ecules into layers approximately parallel to the (110) plane. The layers are held together by π–π stacking inter­actions between the 4-methyl­phenyl ring of mol­ecule A and the 3-nitro­phenyl ring of mol­ecule B of the adjacent layer, with the distance between the centroids of inter­acting rings being 3.6987 (7) Å.
doi:10.1107/S160053680706182X
PMCID: PMC2914892  PMID: 21200665
15.  Diacridinium hexa­chloridoplatinate(IV) dihydrate 
The asymmetric unit of the title compound, (C13H10N)2[PtCl6]·2H2O, contains a protonated acridine cation, one half of a [PtCl6]2− dianionic complex and a solvent water mol­ecule. The octa­hedral [PtCl6]2− dianion is located on an inversion centre. π–π inter­actions between neighboring acridinium cations produce stacks along the a axis; the shortest distance between the centroids of the six-membered rings within the cations is 3.553 (9) Å. In the crystal, two independent inter­molecular O—H⋯Cl hydrogen bonds, both involving the same Cl atom of the anion as acceptor, give rise to chains also running along the a axis; in addition each water mol­ecule, as a hydrogen-bond acceptor, is linked to the acridinium N—H group.
doi:10.1107/S1600536810009566
PMCID: PMC2983811  PMID: 21580522
16.  N,N′-Bis(pyrimidin-2-yl)terephthalamide dihydrate1  
The organic mol­ecule of the title compound, C16H12N6O2·2H2O, lies across a crystallographic inversion centre. The dihedral angle between the pyrimidine and benzene rings is 80.78 (6)°. The two pyrimidine rings are parallel by virtue of the centre of symmetry. The pyrimidine and benzene rings form dihedral angles of 41.41 (7) and 40.26 (7)°, respectively, with the amide plane. The mol­ecules are linked by N—H⋯N and C—H⋯N hydrogen bonds into a two-dimensional network parallel to the (11) plane. O—H⋯O and C—H⋯O hydrogen bonds involving the water mol­ecules link the adjacent layers into a three-dimensional network. In addition, a C—H⋯π inter­action involving the benzene ring is observed.
doi:10.1107/S1600536807065683
PMCID: PMC2915323  PMID: 21200832
17.  Poly[[tetra-μ3-acetato-hexa-μ2-acetato­diaqua-μ2-oxalato-tetra­lanthanum(III)] dihydrate] 
The title compound, {[La4(CH3CO2)10(C2O4)(H2O)2]·2H2O}n, exhibits a two-dimensional layered structure with the oxalate and acetate ligands acting as bridges. The asymmetric unit contains two crystallographically independent lanthanum(III) ions, half of an oxalate ligand, five acetate ligands, one coordinated water mol­ecule and one uncoordinated water mol­ecule. The coordination numbers of the two La ions are 9 and 10. Adjacent layers of the structure, which extend parallel to (100), are linked by O–H⋯O hydrogen bonds and are also held together by van der Waals inter­actions between the CH3 groups of the acetate anions.
doi:10.1107/S1600536811038037
PMCID: PMC3201431  PMID: 22064832
18.  2,3-Diamino­phenazine tetra­hydrate 
The title compound, C12H10N4·4H2O, was obtained from a room-temperature solution of o-phenyl­enediamine and copper acetate. In the crystal structure, there are significant π–π stacking inter­actions, with a centroid–centroid separation of 3.575 (2) Å. In addition, inter­molecular O—H⋯O, N—H⋯O, N—H⋯N and O—H⋯N hydrogen bonds link 2,3-diamino­phenazine mol­ecules and water mol­ecules, forming a three-dimensional framework.
doi:10.1107/S1600536808009598
PMCID: PMC2961609  PMID: 21202528
19.  Tris(ethyl­enediamine)cobalt(II) sulfate 
The structure of the title compound, [CoII(C2H8N2)3]SO4, the cobalt example of [M(C2H8N2)3]SO4, is reported. The Co and S atoms are located at the 2d and 2c Wyckoff sites (point symmetry 32), respectively. The Co atom is coordinated by six N atoms of three chelating ethyl­enediamine mol­ecules generated from half of the ethyl­enediamine mol­ecule in the asymmetric unit. The O atoms of the sulfate anion are disordered mostly over two crystallographic sites. The third disorder site of O (site symmetry 3) has a site occupancy approaching zero. The H atoms of the ethyl­enediamine mol­ecules inter­act with the sulfate anions via inter­molecular N—H⋯O hydrogen-bonding inter­actions.
doi:10.1107/S1600536810016168
PMCID: PMC2979650  PMID: 21579283
20.  Bis(1,10-phenanthrolin-1-ium) hexa­bromidoplatinate(IV) dihydrate 
The asymmetric unit of the title compound, (C12H9N2)2[PtBr6]·2H2O, contains a protonated 1,10-phenanthroline cation (H-phen), one half of a [PtBr6]2− anionic complex and a solvent water mol­ecule. The PtIV ion is located on an inversion centre and is coordinated in an octa­hedral environment by six Br atoms. The crystal structure displays numerous inter­molecular π–π inter­actions between six-membered rings of H-phen, with a shortest centroid–centroid distance of 3.670 (5) Å, and inter­molecular N—H⋯O, O—H⋯Br and O—H⋯N hydrogen bonds.
doi:10.1107/S1600536809055196
PMCID: PMC2979881  PMID: 21579595
21.  1,4-Bis[(1H-pyrazol-1-yl)meth­yl]benzene dihydrate 
The asymmetric unit of the title compound, C14H14N4·2H2O consists of two half-mol­ecules of the main mol­ecule, each situated on an inversion center, and two mol­ecules of water. One-dimensional chains of water mol­ecules are built up by O—H⋯O hydrogen bonds which are then linked with the main mol­ecule via O—H⋯N hydrogen bonds, forming a two-dimensional supra­molecular network in the ac plane.
doi:10.1107/S1600536809007521
PMCID: PMC2968890  PMID: 21582432
22.  Bis(N-phenyl­ethane-1,2-diamine)dithio­cyanato­nickel(II) 
The asymmetric unit of the title mononuclear NiII compound, [Ni(NCS)2(C8H12N2)2], contains two independent half-mol­ecules, the Ni atoms of which lie on crystallographic inversion centres. Each NiII ion is chelated by two N atoms from two N-phenyl­ethane-1,2-diamine ligands and is also coordinated by two N atoms from two thio­cyanate ligands, giving a distorted octa­hedral geometry. In the crystal, mol­ecules are linked into a two-dimensional network parallel to (100) by N—H⋯S inter­actions.
doi:10.1107/S1600536809055792
PMCID: PMC2979796  PMID: 21579606
23.  N,N′-p-Phenyl­enediisonicotinamide monohydrate 
The organic mol­ecule of the title compound, C18H14N4O2·H2O, lies on a center of inversion located at the centre of the central phenyl­ene ring. There are two half-molecules in the asymmetric unit. In the crystal, the mol­ecules are linked through by N—H⋯O and O—H⋯N hydrogen bonds involving the water mol­ecule, forming a layer structure. The layers inter­act by π–π inter­actions between the aromatic rings.
doi:10.1107/S1600536809024684
PMCID: PMC2977464  PMID: 21583460
24.  1-Methyl-1H-benzimidazole-2(3H)-thione 
The title compound, C8H8N2S, was prepared by the condensation of N-methyl-1,2-phenyl­enediamine and carbon disulfide. The crystal structure is stabilized by a C—H⋯π inter­action between a benzene H atom and the benzene ring of a neighbouring mol­ecule, and by inter­molecular N—H⋯S inter­actions.
doi:10.1107/S1600536808015043
PMCID: PMC2961472  PMID: 21202650
25.  Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate 
A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C16H12N6S2·2H2O, results in one-half of the mol­ecule and one uncoordinated water mol­ecule described in the asymmetric unit. In the mol­ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08 (15)°. The triazole rings are twisted by a dihedral angle of 37.67 (6)° from the disulfide linkage. The crystal packing is stabilized by inter­molecular N—H⋯O and O—H⋯N hydrogen bonds with the water mol­ecules, forming a three-dimensional supra­molecular network.
doi:10.1107/S1600536811014607
PMCID: PMC3089328  PMID: 21754507

Results 1-25 (447284)