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xiaohuiyi

铁虫 (小有名气)

[求助] SQUEEZE结果 为什么会有这么多电子?

做了一个ATG 初步计算 大概是10个水 2个DMF.晶体结构解出来之后溶剂分子定不了 squeez之后无A类错误 R为0.5 Z等于6.....可是这个电子数怎么解释。。。晕了。。。一直怀疑是不是晶体数据有误。。。请指教。。。谢谢


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.080 -0.040 -0.001      4630      3904 ' '
_platon_squeeze_details
;
;
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qiuw001

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【答案】应助回帖

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7楼: Originally posted by jcajcazhzh at 2012-09-20 08:51:54
R-3的Z值是3吧。
例如 J. Am. Chem. Soc. 2011, 133,10018–10021
Crystal data for1 : C 160H 112 Cl 24 N32 Zn12
, Mr = 4118.06; trigonal,R 3; a = b = 37.841(5) Å, c = 15.799(3) &Aring ...

data_CSD_CIF_IYOHIO
_audit_creation_date 2011-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IYOHIO
_database_code_depnum_ccdc_archive 'CCDC 809386'
_chemical_formula_sum 'C85.75 H61.75 Cl29.25 N16 Zn6'
_chemical_formula_moiety
;
(C80 H56 Cl12 N16 Zn6)n,5.75n(C1 H1 Cl3)
;
_journal_coden_Cambridge 4
_journal_volume 133
_journal_year 2011
_journal_page_first 10018
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.Heine"
"J.S.auf der Gunne"
"S.Dehnen"
_chemical_name_systematic
;
catena-[tetrakis(\m~3~-2,4,6-tris(4-Pyridyl)pyridine)-dodecachloro-hexa-zinc(i
i) chloroform solvate]
;
_cell_volume  19592.301
_exptl_crystal_colour 'colorless'
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_refine_special_details
;
Disordered chloroform solvent molecules (determined by elemental analysis)
were not modelled and the disordered density was taken into account using the
SQUEEZE/PLATON procedure. The unit cell was found to contain three voids of
2718-2724 A$3!, each holding 734-735 electrons. One of the central pyridine
rings is disordered by three-fold symmetry. Of the two independent atoms, one
is modelled as a mixed occupancy C:N site with ratio 0.66666:0.33333.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0811
_refine_ls_wR_factor_gt 0.0811
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -2/3-x,-1/3-y,-1/3-z
14 -2/3+y,-1/3-x+y,-1/3-z
15 -2/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,-2/3-y,-2/3-z
17 -1/3+y,-2/3-x+y,-2/3-z
18 -1/3+x-y,-2/3+x,-2/3-z
_cell_length_a 37.841(5)
_cell_length_b 37.841(5)
_cell_length_c 15.799(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
loop_
J. Am. Chem. Soc. 2011, 133,10018–10021,这个晶体有18个对称元素。所以要除以18。
8楼2012-09-20 11:05:59
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qiuw001

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【答案】应助回帖


感谢参与,应助指数 +1
linhua0402313: 金币+1, 恩,感谢回帖交流,欢迎常来晶体板块 2012-09-20 07:47:48
你的Z值恐怕有问题吧。给出你的空间群。看看到底有几重对称。你的东西孔径这么大。稳定么?哈哈。多嘴问一句。
2楼2012-09-19 22:56:52
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xiaohuiyi

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引用回帖:
2楼: Originally posted by qiuw001 at 2012-09-19 22:56:52
你的Z值恐怕有问题吧。给出你的空间群。看看到底有几重对称。你的东西孔径这么大。稳定么?哈哈。多嘴问一句。

R-3 Z值 也是解晶体的时候算出来的。。。或许我应该重新弄个z值算一下?。。。

貌似不是很稳定。。。
3楼2012-09-19 23:04:11
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qiuw001

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【答案】应助回帖

引用回帖:
3楼: Originally posted by xiaohuiyi at 2012-09-19 23:04:11
R-3 Z值 也是解晶体的时候算出来的。。。或许我应该重新弄个z值算一下?。。。

貌似不是很稳定。。。...

R-3应该是18。你的电子是10*10+40*2=180,这样偏差还是比较大。
4楼2012-09-19 23:17:56
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