NEUTRON-DIFFRACTION STUDY OF SR(BRO3)2H2O - STATISTICAL TESTS OF INTENSITY VARIANCES, REFINEMENT INCLUDING WEAK AND NEGATIVE INTENSITIES

被引：4

作者：

KELLERSOHN, T ^{[1
]}

LUTZ, HD ^{[1
]}

GONSCHOREK, W ^{[1
]}

WEITZEL, H ^{[1
]}

机构：

[1] TH DARMSTADT, FACHBEREICH MAT WISSENSCH, FACHGEBIET STRUCKTURFORSCH, W-6100 DARMSTADT, GERMANY

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1990年 / 193卷 / 1-2期

关键词：

STRONTIUM BROMATE MONOHYDRATE; HYDROGEN BONDING; NEUTRON DIFFRACTION; INTENSITY VARIANCES; STATISTICAL TESTS;

D O I：

10.1524/zkri.1990.193.1-2.71

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Sr(BrO3)2 . H2O, Mr = 361.478, monoclinic, I2/c (conventional C2/c), a = 887.0(1), b = 761.(1), c = 936.9(1) pm, beta = 91.82(1)-degrees, V = 0.6321 nm3, Z = 4, Dx = 3.80 g cm-3, lambda (neutron) = 87.013 pm, mu = 0.0055 mm-1, F(000) = 215.0 fm, T = 297 K, R = 0.063, wR = 0.046, S2 = 1.48 (0.04), 1592 unique intensities, 58 parameters, refinement on /F/2 including weak and negative intensities. The intensities are checked for normal and independent distribution and for proper choice of their variances. A simple formula is applied to take weakening by extinction into account. The results are in agreement with X-ray data confirming the distinct anisotropy of the thermal ellipsoid of the water oxygen. The OH bond length is 93.9(1) pm, the HOH angle 112.9(1)-degrees, the hydrogen bond length (H ... O) 187.5(1) pm.

引用

页码：71 / 78

页数：8

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