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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
obaica: 金幣+10, ★★★★★最佳答案, 非常有用，要是有cif文件提供下載就更完美了，非常感謝，辛苦了 2016-08-15 22:50:39
蛋蛋小童鞋: 金幣+2, 謝謝參與 2016-08-16 08:20:57
*data for ICSD #110677
Coll Code 110677
Rec Date 2008/08/01
Chem Name Bis(methylammonium) Dibromodichlorocuprate
Structured ((C H3) N H3)2 (Cu Cl2 Br2)
Sum C2 H12 Br2 Cl2 Cu1 N2
D(calc) 4.58
Title Bis(methylammonium) dibromodichlorocuprate(II)
Author(s) Willett, R.D.
Reference Acta Crystallographica C (39,1983-)
(1991), 47, 1081-1082
Unit Cell 7.358(1) 7.354(1) 19.209(4) 90 90 90
Vol 1039.41
Z 8
Space Group A c a m
SG Number 64
Cryst Sys orthorhombic
Pearson oS168
Wyckoff g9 c
R Value .051
Red Cell A 7.354 7.358 10.284 90 110.948 89.999 519.707
Trans Red 0.000 -1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.500 0.500
Comments X-ray diffraction from single crystal
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Cu 1 +2 8 c 0.50000 0.25000 0.25000 1. 0
Br 1 -1 16 g 0.50000 0.25000 0.1233(1) .5 0
Cl 1 -1 16 g 0.50000 0.25000 0.1225(6) .5 0
Cl 2 -1 16 g 0.71890 0.0309(3) 0.25000 .5 0
Br 2 -1 16 g 0.7279(45) 0.0231(44) 0.25000 .5 0
N 1 -3 16 g 0.00000 0.25000 0.1384(3) 1. 0
C 1 +4 16 g 0.00000 0.25000 0.0650(5) 1. 0
H 1 +1 16 g -0.07580 0.34690 0.15500 1. 0
H 2 +1 16 g 0.12190 0.26720 0.15500 1. 0
H 3 +1 16 g -0.04600 0.13580 0.15500 1. 0
H 4 -1 16 g 0.00000 0.37310 0.04840 1. 0
H 5 -1 16 g -0.10660 0.18840 0.04840 1. 0
H 6 -1 16 g 0.10660 0.18840 0.04840 1. 0
Std. Notes Transformation Method: Tidy
REMARK Transformed from setting A c a m.--> C m c a
TRANS c,-b,a origin 0 1/2 0
Std. Cell 19.2090 7.3540 7.3580 90 90 90
Std. Vol. 1039.41
Std. Z 8
Std. SG CMCA
Std. Atom
Atom # OX SITE x y z SOF
Cu 1 +2 8 c .25 .25 0 1.
Br 1 -1 16 g .12330 .25000 .00000 .500
Cl 1 -1 16 g .12250 .25000 .00000 .500
Cl 2 -1 16 g .25000 .03090 .21890 .500
Br 2 -1 16 g .25000 .02310 .22790 .500
N 1 -3 16 g .13840 .25000 .00000 1.
C 1 +4 16 g .06500 .25000 .00000 1.
H 1 +1 16 g .34500 .34690 .07580 1.
H 2 +1 16 g .15500 .23280 .12190 1.
H 3 +1 16 g .34500 .13580 .04600 1.
H 4 -1 16 g .04840 .12690 .00000 1.
H 5 -1 16 g .04840 .18840 .39340 1.
H 6 -1 16 g .04840 .31160 .10660 1.
*end for ICSD #110677 |
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