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  • ¸½¼þ 1 : cmh1071.rar
  • 2015-11-13 19:58:37, 128.71 K

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2Â¥2015-11-14 09:11:36
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Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ÊÝ£¬¹»ÁË at 2015-11-14 09:11:36
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3Â¥2015-11-14 11:08:15
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κÁ¬Í¨: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-11-14 13:54:34
ÒýÓûØÌû:
3Â¥: Originally posted by κÁ¬Í¨ at 2015-11-14 11:08:15
¿ÉÄܵĽṹ

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...

Õâ¸öÊÇCHECK CIFµÄ±¨¸æ ûÓÐAB´í »¹ÓÐÄã¸øµÄ¿ÉÄܽṹ²»¶Ô
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

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

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  • 2015-11-14 13:46:49, 66.12 K
4Â¥2015-11-14 13:47:25
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κÁ¬Í¨

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ÊÝ£¬¹»ÁË at 2015-11-14 13:47:25
Õâ¸öÊÇCHECK CIFµÄ±¨¸æ ûÓÐAB´í »¹ÓÐÄã¸øµÄ¿ÉÄܽṹ²»¶Ô
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 ...

ÐÁ¿àÁË¡£¸ø³öµÄ½á¹¹ÊDz»¶Ô¡£¡£Ð»Ð»
5Â¥2015-11-14 13:54:28
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ÊÝ£¬¹»ÁË

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by κÁ¬Í¨ at 2015-11-14 13:54:28
ÐÁ¿àÁË¡£¸ø³öµÄ½á¹¹ÊDz»¶Ô¡£¡£Ð»Ð»...

Ó¦¸ÃÊÇÎÒ½âÎö³öÀ´µÄÕâ¸ö½á¹¹°É
6Â¥2015-11-14 14:19:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

caohjdr

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ÊÝ£¬¹»ÁË at 2015-11-14 13:47:25
Õâ¸öÊÇCHECK CIFµÄ±¨¸æ ûÓÐAB´í »¹ÓÐÄã¸øµÄ¿ÉÄܽṹ²»¶Ô
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 ...

R=0.00454¿ÉÒÔÁ˰Ñ
7Â¥2015-11-14 22:36:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

caohjdr

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ÊÝ£¬¹»ÁË at 2015-11-14 13:47:25
Õâ¸öÊÇCHECK CIFµÄ±¨¸æ ûÓÐAB´í »¹ÓÐÄã¸øµÄ¿ÉÄܽṹ²»¶Ô
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 ...

0.0454

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

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  • ¸½¼þ 1 : cmh1071.zip
  • 2015-11-14 22:40:54, 535.72 K
8Â¥2015-11-14 22:41:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÊÝ£¬¹»ÁË

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by caohjdr at 2015-11-14 22:36:20
R=0.00454¿ÉÒÔÁ˰Ñ...

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9Â¥2015-11-14 23:35:03
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