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魏連通銀蟲 (小有名氣)
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[求助]
求高手解晶體 已有1人參與
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| 一個簡單小分子,求助、。R值要小 |
銀蟲 (小有名氣)
木蟲 (正式寫手)
木蟲 (正式寫手)
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這個是CHECK CIF的報告 沒有AB錯 還有你給的可能結(jié)構(gòu)不對 Bond precision: C-C = 0.0036 A Wavelength=0.71073 Cell: a=6.3253(8) b=12.4275(16) c=11.7550(16) alpha=90 beta=92.350(5) gamma=90 Temperature: 296 K Calculated Reported Volume 923.3(2) 923.3(2) Space group P 21/n ? Hall group -P 2yn ? Moiety formula C10 H13 N O ? Sum formula C10 H13 N O C10 H13 N O Mr 163.21 163.21 Dx,g cm-3 1.174 1.174 Z 4 4 Mu (mm-1) 0.076 0.076 F000 352.0 352.0 F000' 352.14 h,k,lmax 7,14,13 7,14,13 Nref 1628 1621 Tmin,Tmax Tmin' Correction method= Not given Data completeness= 0.996 Theta(max)= 25.000 R(reflections)= 0.0739( 1371) wR2(reflections)= 0.2538( 1621) S = 1.148 Npar= 110 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 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 |
銀蟲 (小有名氣)
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