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Les stratégies d'affinement des données mesurées sur KappaCCD (Nonius) et Smart CCD (Siemens-Bruker) sont identiques à celles que nous avons suivies lors de la précédente étude (voir paragraphe VII Les affinements sphérique, multipolaire et Kappa (voir paragraphes VILB.1.a, VII.B.2 et VII.B.3) ont été menés sur un total de 3692 réflexions (1 > 3a(I)) de l'ensemble des données 1 KappaCCD Nonius, jusqu'à la limite de (sine lÀ )max = 1.43 A-J et sur 1743 réflexions (1) 3a(I)) de l'expérience Smart CCD Siemens ,
avons pas effectué d'affinement aux grands angles sur les données Smart CCD, comme la résolution maximale de 1.09 kt ne permet pas de disposer d'un nombre suffisant de réflexions à haut angle (0.9 ~ (sine lÀ) ~ 1 ,
obtenus en fin d'affinement multipolaire, sont donnés dans l'annexe 7 pour les ensembles de données Noniusb.)) et 1+11 (tableaux (7.2.a.) et (7.2.b.)), ainsi que pour les données Siemens-Bruker (tableaux (7.3.a) et (7.3.b)). Les populations de valence pval et multipolaires P 1m ainsi que les coefficients de contraction K et K' du modèle multipolaire de la densité électronique (Hansen et Coppens[22), 1978) sont regroupés dans les tableaux (7.1, .) de l'annexe 7. Pour les trois ensembles de données CCD, la meilleure correction du phénomène d'extinction (Becker et Coppens25)) a été obtenue par un modèle isotrope de type 1 et une désorientation des blocs de distribution Lorentzienne, pp.1974-1974 ,
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Coordonnées fractionnaires des atomes de l'unité asymétrique de la scolécite dans le groupe spatial F1dl pseudo-orthorhombique après l ,
2.e.) : K et pval des atomes de l'unité asymétrique de la scolécite, obtenus en fin d'affinement Kappa ,
Na-Oz 2.5181 (8) Na-Oz 2 Siz -Oz -Na 89, Hl/ 111.06(4) Sil -Os.?.H 12 103) Siz -Os...H 12 110.96 (4) Siz -0 3 -Na 99) Siz -Oz -Na 128.04 (4) Ail-Oz -Na 123, p.394899426149 ,
-H 12 ??? O S 160 ,
H 32 119.43(5 AI.-O 2 -Ca 100 ,
H l1 123 AllO -0 20 -Ca 121 ,
Distances interatomiques (en Â) et angles (en 0) de la scolécite. Les écartstype sont entre parenthèses. ~(T -0) et ~(O -T -0), comme pour le tableau (5.1.). 78, p.502 ,
AI-0 1 -AI 101 ,
) Si -Oz-AI 148, pp.1-121 ,
1 -Li -0 1 79 AI-0 1 -Li 96) 0 3 -Li -0 3 75 AI-0 1 -Li 97) AI-Oz-Li 94) Oz-Li-O l 75, p.75 ,
Distances interatomiques (en Â) et angles (en 0) du spodumène a pour les radiations MoKa et AgKa. Les écarts-type sont entre parenthèses. Ll(T -0) et Ll ,
scolécite et spodumène par comparaison avec les valeurs données par l'étude statistique de la géométrie des silicates par Hill et Gibbs Les écarts-type sont entre parenthèses, 1979. ,
Paramètres multipolaires K, K', p val et Plm des atomes du spodumène ()( pour les données Smart CCD Siemens-Bruker. Seules les valeurs significatives ont été reportées par rapport à l'écart-type donné entre parenthèses ,
AI-0 1 -AI 101 ,
98 (1) AI-O2 -Li 94, 1999. ,