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125402404新蟲 (著名寫手)
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[求助]
求大神幫我解單晶,萬分感謝! 已有2人參與
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| 求高手幫我解解單晶吧! |
用戶注銷 (知名作家)
精修問題可私信
捐助貴賓 (著名寫手)
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6號(hào)數(shù)據(jù)已經(jīng)解析好,見附件。 Bond precision: C-C = 0.0118 A Wavelength=0.71073 Cell: a=11.5968(2) b=19.0967(4) c=24.3525(5) alpha=90 beta=98.367(2) gamma=90 Temperature: 293 K Calculated Reported Volume 5335.72(18) 5335.72(18) Space group P 21 P21 Hall group P 2yb ? Moiety formula C60 H48 Cu2 I2 P4 ? Sum formula C60 H48 Cu2 I2 P4 C60 H48 Cu2 I2 P4 Mr 1273.77 1273.76 Dx,g cm-3 1.586 1.586 Z 4 4 Mu (mm-1) 2.113 2.113 F000 2528.0 2528.0 F000' 2529.01 h,k,lmax 13,22,28 13,22,28 Nref 18813[ 9714] 15751 Tmin,Tmax 0.635,0.684 0.654,0.702 Tmin' 0.622 Correction method= # Reported T Limits: Tmin=0.654 Tmax=0.702 AbsCorr = MULTI-SCAN Data completeness= 1.62/0.84 Theta(max)= 25.000 R(reflections)= 0.0384( 13564) wR2(reflections)= 0.0780( 15751) S = 1.051 Npar= 1202 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 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 Alert level C PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 8.08 Note PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ..... 3.4 prolat PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.3 prolat |
新蟲 (著名寫手)
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