Self-assembly of NH-pyrazoles via intermolecular N-H.N hydrogen bonds.

The crystal structures of two NH-pyrazole derivatives forming intermolecular N-H.N hydrogen bonds are reported: 5-methyl-4-(3-methylpyrazol-5-yl)pyrazol-3-ol, C(8)H(10)N(4)O (P1), and 3-methyl-5-dihydro-1H-naphtho[1,2-d]pyrazole hemihydrochloride, C(12)H(12)N(2).-C(12)H(13)N(2)(+).

The joint probability distribution function of structure factors with rational indices. VI. Cases with reduced dimensionality.

The probabilistic formulas relating standard and mixed type reflections (these last show integral and half-integral indices) are derived. It is shown that probabilistic estimates can be obtained by using particular sections of the three-dimensional reciprocal space. The concept of structure invariant is extended to define the wider class of structure quasi-invariant.

The joint probability distribution function of structure factors with rational indices. V. The estimates.

The probabilistic formulae [Giacovazzo, Siliqi & Fernández-Castaño (1999). Acta Cryst. A55, 512-524] relating standard and half-integral index reflections are modified for practical applications.

The joint probability distribution function of structure factors with rational indices. IV. The P1 case.

The method of the joint probability distribution functions of structure factors has been extended to reflections with rational indices. The most general case, space group P1, has been considered. The positional parameters are the primitive random variables of our probabilistic approach, while the reflection indices are kept fixed.