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hwkai

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虫号: 1581651
注册: 2012-01-18
专业: 能源化工

[求助] 单晶解析如何看Checkcif！

小哥最近才刚刚开始接触单晶，学习如何解析。由于基础薄，刚刚开始。目前尝试解析晶体，Checkcif提示如下
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.890

Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 32.15
From the CIF: _diffrn_reflns_theta_full 32.15
From the CIF: _reflns_number_total 8607
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 9673
Completeness (_total/calc) 88.98%
Crystal system given = monoclinic
PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.9 Ratio

Alert level C
PLAT213_ALERT_2_C Atom C1J has ADP max/min Ratio ..... 3.2 prola
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.4 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C1J .. 0.16 Ang.
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1 - C1J ... 1.42 Ang

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 32.15
From the CIF: _reflns_number_total 8607
From the CIF: _diffrn_reflns_limit_ max hkl 15. 23. 21.
From the CIF: _diffrn_reflns_limit_ min hkl -9. -25. -20.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 15. 27. 21.
Calculated minimum hkl -15. -27. -21.
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ru1 -- Cl4 .. 5.6 su
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 9
PLAT951_ALERT_5_G Reported and Calculated Kmax Values Differ by .. 2

请各位专家帮帮忙，最好能逐条给我作下解释，如何进一步修正请赐教。在这谢谢各位专家和前辈指点，路过的也观注一下，相互学习学习！非常感谢

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