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The application of a new technique for zeolite framework structure solution is described that exhaustively enumerates every possible topology consistent with known unit-cell dimensions and space-group symmetry. It is shown that computer-generated on-line databases of hypothetical crystal structures can radically augment structure building in the pre-refinement stage.
Supporting information
(191_6_558937s_gulpmin.cif)
top
Crystal data top
? | β = 90° |
Mr = ? | γ = 120° |
?, P6/mmm | V = ? Å3 |
a = 30.960745 Å | Z = ? |
b = 30.960745 Å | ? radiation, λ = ? Å |
c = 7.519782 Å | × × mm |
α = 90° | |
Crystal data top
? | β = 90° |
Mr = ? | γ = 120° |
?, P6/mmm | V = ? Å3 |
a = 30.960745 Å | Z = ? |
b = 30.960745 Å | ? radiation, λ = ? Å |
c = 7.519782 Å | × × mm |
α = 90° | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
Si1 | 0.288767 | 0.094991 | 0.297243 | | |
Si2 | 0.387990 | 0.095521 | 0.296462 | | |
Si3 | 0.487202 | 0.194051 | 0.296484 | | |
Si4 | 0.209669 | 0.055424 | 0.000000 | | |
Si5 | 0.426576 | 0.055380 | 0.000000 | | |
Si6 | 0.526390 | 0.154344 | 0.000000 | | |
O_11_1 | 0.272829 | 0.077753 | 0.500000 | | |
O_11_2 | 0.305753 | 0.152877 | 0.271933 | | |
O_12_1 | 0.334998 | 0.088514 | 0.239751 | | |
O_14_1 | 0.241923 | 0.060960 | 0.174245 | | |
O_22_1 | 0.387385 | 0.079343 | 0.500000 | | |
O_23_1 | 0.429371 | 0.153218 | 0.266997 | | |
O_25_1 | 0.399755 | 0.060526 | 0.174827 | | |
O_33_1 | 0.503345 | 0.194369 | 0.500000 | | |
O_33_2 | 0.494389 | 0.247194 | 0.240381 | | |
O_36_1 | 0.521919 | 0.181590 | 0.174854 | | |
O_44_1 | 0.161707 | 0.000000 | 0.000000 | | |
O_44_2 | 0.190608 | 0.095303 | 0.000000 | | |
O_55_1 | 0.419371 | 0.000000 | 0.000000 | | |
O_56_1 | 0.485034 | 0.095810 | 0.000000 | | |
O_66_1 | 0.580050 | 0.160100 | 0.000000 | | |
Experimental details
Crystal data |
Chemical formula | ? |
Mr | ? |
Crystal system, space group | ?, P6/mmm |
Temperature (K) | ? |
a, b, c (Å) | 30.960745, 30.960745, 7.519782 |
α, β, γ (°) | 90, 90, 120 |
V (Å3) | ? |
Z | ? |
Radiation type | ?, λ = ? Å |
µ (mm−1) | ? |
Crystal size (mm) | × × |
|
Data collection |
Diffractometer | ? |
Absorption correction | ? |
No. of measured, independent and observed (?) reflections | ?, ?, ? |
Rint | ? |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | ?, ?, ? |
No. of reflections | ? |
No. of parameters | ? |
No. of restraints | ? |
Δρmax, Δρmin (e Å−3) | ?, ? |
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