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[求助]
求解晶体已有1人参与
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| 求大神结晶体，按Pna21解出来的和粉末XRD不一样。 |
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2楼2015-04-15 16:31:53
wang#zheng 
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【答案】应助回帖
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感谢参与，应助指数 +1
jzwell: 金币+30 2015-04-17 08:56:21
感谢参与，应助指数 +1
jzwell: 金币+30 2015-04-17 08:56:21
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你这对称性 极其高 按照你说的 解析不对 Bond precision: Zn- O = 0.0075 A Wavelength=0.71073 Cell: a=10.009(2) b=4.939(1) c=6.6545(13) alpha=90 beta=90 gamma=90 Temperature: 293 K Calculated Reported Volume 328.96(11) 328.95(11) Space group P n a 21 ? Hall group P 2c -2n ? Moiety formula O4 P Zn, Li ? Sum formula Li O4 P Zn C0 H0 Li N0 O4 P Zn Mr 167.30 167.28 Dx,g cm-3 3.378 3.378 Z 4 4 Mu (mm-1) 7.785 7.785 F000 320.0 320.0 F000' 321.70 h,k,lmax 12,6,8 12,6,8 Nref 723[ 393] 631 Tmin,Tmax Tmin' Correction method= Not given Data completeness= 1.61/0.87 Theta(max)= 26.980 R(reflections)= 0.0439( 573) wR2(reflections)= 0.1186( 631) S = 1.048 Npar= 64 -------------------------------------------------------------------------------- The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. --------------------------------------------------------------------------------Alert level A SYMM001_ALERT_1_A _symmetry_cell_setting is missing The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic The following tests will not be performed. SYMMS_01,SYMMS_02 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! --------------------------------------------------------------------------------Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 %Fit --------------------------------------------------------------------------------Alert level C PLAT036_ALERT_1_C No s.u. Given for Flack Parameter .............. Please Do ! PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 6.14 Note |
3楼2015-04-15 19:56:04
4楼2015-04-15 21:59:35