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[求助]
SQUEEZE結(jié)果 為什么會有這么多電子？
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做了一個ATG 初步計算 大概是10個水 2個DMF.晶體結(jié)構(gòu)解出來之后溶劑分子定不了 squeez之后無A類錯誤 R為0.5 Z等于6.....可是這個電子數(shù)怎么解釋。。。暈了。。。一直懷疑是不是晶體數(shù)據(jù)有誤。。。請指教。。。謝謝 # 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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【答案】應助回帖
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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，這個晶體有18個對稱元素。所以要除以18。 |
8樓2012-09-20 11:05:59
2樓2012-09-19 22:56:52
3樓2012-09-19 23:04:11
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