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DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.651 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. ÈçºÎÔÚ'_publ_section_exptl_refinement'ÖнâÊÍÄØ£¿ Ò»°ãÇé¿öÏÂthe location and subsequent refinement of the O-H and N-H protons£¬Õâ¸ö¼ÓÇâģʽÊDz»ÊÇÒ²ÒªÌØ±ðÌá³öÀ´µÄ£¿ |
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xi2004
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- CMEI: 10
- Ó¦Öú: 125 (¸ßÖÐÉú)
- ½ð±Ò: 16769.9
- É¢½ð: 12393
- ºì»¨: 221
- Ìû×Ó: 4161
- ÔÚÏß: 436.9Сʱ
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¡ï
waiy2001(½ð±Ò+1,VIP+0):ллÁË,ͬʱѧϰÁË 4-25 13:16
waiy2001(½ð±Ò+1,VIP+0):ллÁË,ͬʱѧϰÁË 4-25 13:16
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ÄãÕâ¸öÊÇÓлú·Ö×Ó. ¶øÇÒÆäËû²ÐÓà·å¾ùÔÚ0.2ÒÔÏÂ. ËùÒÔÕâ¸ö0.65µÄ²ÐÓà·åÊDz»ÄܺöÂÔµÄ. ÎÒ¸øÄã×öÁËÎÞÐò´¦Àí, ¼´ÈÏΪÄǸö¼×»ùÊÇÔÚÁ½¸ö¿ÉÄܵÄλÖÃ. ÕâÑùËùÓеÄÏà¹Øalert¶¼ÏûʧÁË. ´Ó½á¹¹µÄ½Ç¶ÈÀ´Ëµ,ÎÒÈÏΪÕâÑùÊÇ×î¼Ñ´¦ÀíÁË. µ«ÄãÈÏΪ´ÓºÏ³ÉµÄ½Ç¶ÈºÍÓлú»¯Ñ§½Ç¶ÈÀ´¿´,¼×»ùÊÇÄÜΨһȷ¶¨µÄ,Ö»ÄÜÔÚÔÀ´È·¶¨µÄÄǸöÓëC13ÏàÁ¬µÄλÖÃ, ÄÇô,ÉÏÊö˵µ½µÄÄÄЩalert cÊDz»¿ÉÄܽâ¾öµÄ. ¶øÄãµÄ½á¹¹²»Ã»ÓÐÖØÔ×Ó, ËùÒÔÒ²²»ÄÜÏóÒ»°ãÕâÖÖÇé¿öÏÂ˵µÄÄÇÑù" the maximum residual electron density of 0.65 e/a3 is located near C12 with a distance of 1.39 angstrom and shows no feature. " ×ܶøÑÔÖ®, ÎÒÈÏΪҪôÄãtakeÎҵĴ¦Àí, Ҫô¾Í²»ÄܽâÊÍÕâЩalert. Çë´ÓºÏ³ÉµÄ½Ç¶ÈÔÙÏëÏë. |

7Â¥2009-04-24 11:45:43
lizuoxi
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sym1979(½ð±Ò+1):лл²ÎÓë
paopaomeng(½ð±Ò+1,VIP+0):лл½»Á÷ 4-22 19:55
sym1979(½ð±Ò+1,VIP+0): 4-22 20:04
sym1979(½ð±Ò+1):лл²ÎÓë
paopaomeng(½ð±Ò+1,VIP+0):лл½»Á÷ 4-22 19:55
sym1979(½ð±Ò+1,VIP+0): 4-22 20:04
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_publ_section_exptl_refinement ¾«ÐÞģʽ£¬×îС¶þ³Ë·¨ |
2Â¥2009-04-22 19:25:41
sym1979
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
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- Ìû×Ó: 846
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- ÐÔ±ð: GG
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3Â¥2009-04-22 22:00:47
sym1979
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 37 (СѧÉú)
- ½ð±Ò: 5320.9
- É¢½ð: 68
- ºì»¨: 3
- Ìû×Ó: 846
- ÔÚÏß: 595.3Сʱ
- ³æºÅ: 241878
- ×¢²á: 2006-04-10
- ÐÔ±ð: GG
- רҵ: ÂÌÉ«Óлú»¯Ñ§
|
The maximum residual electron density is larger than normally expected, even after making an allowance for the heaviest element in the structure. This is often an indication that (a) the absorption corrections are inadequate; (b) the overall quality of the data may be poor, leading to spurious peaks and holes of residual electron density; (c) there is twinning which has not been allowed for where overlap from the second twin domain (which may have been ignored in the data collection) causes errors in the intensities of some reflections; (d) the model is incorrect or incomplete in terms of incorrect element assignment, missing atoms or unmodelled or inadequately modelled disorder or solvent atoms. If you believe you have eliminated all potential causes of this alert, but the maximum residual electron density still remains larger than normally expected, you must specify the name of the nearest atom to this minimum and its distance from the minimum. ÔÚÏß¼ì²âÊÇÕâ¸ö´ð°¸£¬´ó¼Ò¶¼ÊÇÔõô½â¾öµÄÄØ |
4Â¥2009-04-22 22:06:34














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