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lili8023: ½ð±Ò+8, ¡ï¡ï¡ïºÜÓаïÖú 2015-10-25 09:06:45
Bond precision: C-C = 0.0145 A Wavelength=0.71073
Cell: a=14.450(3) b=20.522(4) c=10.2395(18)
alpha=90 beta=90 gamma=90
Temperature:  566 K   
Calculated Reported
Volume 3036.5(10)  3036.4(10)
Space group P 21 21 21  P212121  
Hall group P 2ac 2ab  ?  
Moiety formula C37 H34 N4 Ni O2  ?  
Sum formula C37 H34 N4 Ni O2  C37 H34 N4 Ni O2  
Mr 625.37 625.39  
Dx,g cm-3 1.368 1.368  
Z 4 4  
Mu (mm-1) 0.680 0.680  
F000 1312.0 1312.0
F000' 1313.77   
h,k,lmax 17,24,12 16,24,12
Nref 5338[ 3019] 4671  
Tmin,Tmax 0.867,0.879 0.870,0.882
Tmin' 0.867  
Correction method= # Reported T Limits: Tmin=0.870 Tmax=0.882 AbsCorr = MULTI-SCAN  
Data completeness= 1.55/0.88 Theta(max)= 25.000
R(reflections)= 0.1082( 4111) wR2(reflections)= 0.3271( 4671)
S = 1.085 Npar= 398

--------------------------------------------------------------------------------

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 C
DIFMN02_ALERT_2_C  The minimum difference density is < -
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[¿¼ÑÐ] 284Çóµ÷¼Á +3 yanzhixue111 2026-03-23 6/300 2026-03-23 22:58 by pswait
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