Structure of 2,2,4,4,6,6-Hexa-t-butylcyclotrisiloxane

cell:

10.079

10.079

48.409

90

90

120

for the .p4p-file click here

no problems in space group determination: R-3c  for the .hkl-file click here

no problems in solving and refining the structure

R1 = 0.058 for 751 F_o > 4sigma (F_o)

wR2 = 0.164 for all 849 data

Analysis of variance for reflections employed in refinement K = Mean[F_o²] / Mean[F_c²] for group

Fc/Fc(max)	0.000	0.018	0.032	0.050	0.066	0.085
Number in group	88	82	88	83	86	...
GooF	2.535	1.336	1.820	3.150	2.022	...
K	4.541	1.384	1.163	1.177	1.072	...

Most Disagreeable Reflections

h	k	l	Fo2	Fc2	Delta(F2) /sigma	Fc/Fcmax	Res.(Å)
-4	5	6	2498.95	572.20	10.43	0.058	1.85
-6	9	3	890.60	19.51	7.45	0.011	1.10
-3	3	36	826.20	44.67	6.21	0.016	1.22
0	3	48	2101.16	822.25	5.07	0.070	0.95
-1	5	15	917.30	377.39	4.72	0.047	1.64
0	3	18	13742.82	8415.34	4.67	0.224	1.97
-3	3	6	31912.33	21039.83	4.07	0.354	2.74
-1	5	18	1159.22	645.61	3.61	0.062	1.55
-3	9	6	989.72	516.90	3.11	0.055	1.09
-2	10	3	924.20	414.06	3.10	0.050	0.95
-6	9	9	394.99	56.37	2.97	0.018	1.08
-1	2	21	914.87	589.59	2.77	0.059	2.10

s.u. (C - C):  0.0042 - 0.0044

Residual density maximum:  0.96 e/ų
 
 
 

	P	A	B	C	I	F	Obv	Rev	All
N	0	24004	23981	24079	23964	36032	31915	31944	47964
N I>3sigma	0	6903	6913	7404	6931	10610	3990	6964	13592
<I>	0.0	80.3	81.4	84.3	80.8	82.0	16.8	66.2	81.0
<I/sigma >	0.0	4.1	4.1	4.3	4.1	4.1	1.6	3.4	4.0

 

Obverse/Reverse twinning:

Domain 1: -h + k + l = 3n

Domain 2: h - k + l = 3n
 

-h + k + l	h - k + l	domain
= 3n	= 3n+1  or  3n+2	1
= 3n+1  or  3n+2	= 3n	2
= 3n+1  or  3n+2	= 3n+1  or  3n+2	-
= 3n	= 3n	1 and 2

 

=> HKLF 5

.ins-File:

MERG  0

BASF  0.2

HKLF  5
 

.hkl-File:

original hkl-file after merging in XPREP

new hkl-file

h	k	l	F2	sigma(F2)	N	h	k	l	F2	sigma(F2)	N
-8	11	2	1.57	0.41		-8	11	2	1.57	0.41	1
-7	11	2	-0.36	0.38
-6	11	2	1.54	0.37
-5	11	2	9.51	0.42		-5	11	2	9.51	0.42	1
-4	11	2	0.03	0.37
-3	11	2	0.74	0.38
-2	11	2	1.27	0.46		-2	11	2	1.27	0.46	1
-2	2	3	0.24	0.09		2	-2	3	0.24	0.09	-2
						-2	2	3	0.24	0.09	1
-1	2	3	595.50	2.87		1	-2	3	595.50	2.87	-2
						-1	2	3	595.50	2.87	1

 
 

R1 = 0.0349 for 751 F_o > 4 sigma (F_o)

wR2 = 0.0903 for 849 data

K2 = 0.151(4)

Analysis of variance for reflections employed in refinement K = mean(F_o²) / mean(F_c²) for group

Fc/Fcmax	0.000	0.018	0.033	0.050	0.066	0.083
Number in group	86	89	82	85	85	...
GooF	1.113	1.098	1.154	1.316	0.947	...
K	2.500	1.264	1.073	1.068	1.024	...

Most Disagreeable Reflections

h	k	l	Fo2	Fc2	Delta(F2) /sigma	Fc/Fcmax	Res.(Å)
0	4	2	7005.29	4993.84	5.64	0.172	2.17
-1	2	21	839.00	558.22	4.63	0.058	2.10
-4	4	4	11408.31	9041.03	3.98	0.231	2.15
-1	3	11	82.86	11.39	3.70	0.008	2.64
-2	5	29	213.82	76.02	3.39	0.021	1.28
-3	3	24	1766.00	2269.19	3.36	0.116	1.66
-6	9	36	961.23	552.26	3.22	0.057	0.85
-3	5	31	147.91	301.97	3.19	0.042	1.23
-4	4	34	2022.79	2547.27	3.02	0.123	1.19
-2	5	17	622.11	459.89	2.86	0.052	1.64

 
 

s.u. (C - C) : 0.0024 - 0.0025

Residual density maximum = 0.39 e/ų