check-cif常见a类错误解答

CheckCIF时常遇到的问题1、问题：精修结束时，弹出蓝色对话框提醒有些原子Non-positive definition含义：这些原子的U11、U22及U33中有负值处理方法：ISOR 0.01~0.001 atom names2、问题：Large Hirshfeld Difference C13 -- C14 .. 0.27 Ang.含义：化学键相连的原子在成键方向上温度因子相差太大处理方法：DELU atom names3、问题：D-H Without Acceptor O3W_H3B含义：发现可以形成氢键，但未形成氢键的氢原子处理方法：仔细检查是否存在氢键，若真没有氢键，则不用处理。

4、问题：Short N-C Bond (1.27A) N5-C6含义：键长太短处理方法：用DFIX命令固定键长5、问题：No su's on H-atoms, but refinement reported as . mixed含义：加氢方式与CIF报道不一致（这时结构往往只进行过理论加氢）处理方法：将mixed改为constr6、问题：Short Inter D...A Contact O11 .. N1 .. 2.79 Ang.含义：原子间非键距离太短处理方法：可能是存在氢键，但未确定氢原子位置。

若不是这种情况则要仔细找出原因。

7、问题：Ratio Observed / Unique Reflections too Low .... 41Perc.含义：可观测衍射点数目太少。

处理方法：挑选更好的晶体，重收数据。

8、问题：Ratio of Maximum / Minimum Residual Density .... 2.04含义：残峰太高，有可能存在未指认的原子处理方法：检查残峰的位置，判断是否为重原子附近的鬼峰。

若不是则要给出合理解释。

9、问题：Isotropic non-H Atoms in Main Residue(s) (5)含义：非氢原子只采用了各向同性修正处理方法：将该原子改为各向异性修正10、问题：Atom O19# has ADP max/min Ratio ..... 8.7 prola含义：该原子的U11、U22及U33相差过大处理方法：ISOR 0.01~0.001 atom names11、问题：ADP of Atom O20# is N.P.D. or (nearly) 2D ... ?含义：该原子的U11、U22及U33中有负值或接近于0.处理方法：ISOR 0.01~0.001 atom names12、问题：含义：处理方法：13、问题：含义：处理方法：14、问题：含义：处理方法：15、问题：含义：处理方法：16、问题：含义：处理方法：17、问题：含义：处理方法：。

A类错误解释-1CheckCif alerts are listed according to Alert Level for each compound. Responses are in bold.COMPOUND 1ALERT LEVEL APLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data / parameter ratio’s that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this.PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup . P-1Our compound is chiral (L-Leu-L-Leu-L-Leu was used) and cannot crystallize in acentrosymmetric space group (i.e. P-1)PLAT213_ALERT_2_A Atom C1A has ADP max/min Ratio ............. 5.90 oblatPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.32 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.21 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.17 RatioPLAT413_ALERT_2_A Short Inter XH3 .. XHn H5PA .. H33E .. 1.86 Ang.PLAT432_ALERT_2_A Short Inter X...Y Contact C14 .. C12P .. 2.23 Ang.PLAT432_ALERT_2_A Short Inter X...Y Contact C14 .. C11P .. 2.28 Ang.These alerts are generated because there is a large amount of disorder in the structure. In particular the disordered side-chains are very dynamic and may be considered as a solvent. Short contacts between disordered fragments are to be expected.ALERT LEVEL BTHETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575Calculated sin(theta_max)/wavelength = 0.5556See PLAT027_ALERT_3_A, from abovePLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !It may be indicated this would only serves to speed up calculations and artificially improve the redundancy. Failure to merge the data ill not compromise the analysis. Mathematically there should be no difference in the derived results.PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 PerFiSee PLAT113_ALERT_2_A, from abovePLAT213_ALERT_2_B Atom C16A has ADP max/min Ratio ............. 4.10 prolaPLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang (12)These alerts are generated because there is a large amount of disorder in the structure ALERT LEVEL CREFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for anon-centrosymmetric structure, where ZMAX < 18sine(theta)/lambda 0.5556Proportion of unique data used 1.0000Ratio reflections to parameters 6.3713See above response (PLAT 027 ALERT 3A) Checkcif does not properly account for restraints / constraints. The proper data / parameter ratio (including restraints) is > 9.0.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.37See REFNR01_ALERT_3_CPLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 400 Deg.The su’s are the true valuesPLAT213_ALERT_2_C Atom O2A has ADP max/min Ratio ............. 3.10 prolaPLAT213_ALERT_2_C Atom O22A has ADP max/min Ratio ............. 3.90 prolaPLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.80 RatioPLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15APLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36APLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C23PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C14PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C2PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C4PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C3PPLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc.PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) (22)PLAT420_ALERT_2_C D-H Without Acceptor >N21 - >H21C ... ?These alerts are generated because there is a large amount of disorder in the structure. This disorder is greater on attached side-chains.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (19)Not worthy of a responseCOMPOUND 2ALERT LEVEL APLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91The completeness of data is less than the usual 99-100% for this compound, however it is only the very high angle data that is incomplete and above 0.75 angstroms we have 100% coverage. This will always be a problem with area detector data that is not truncated.PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.75 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.25 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.90 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.30 RatioThese alerts are generated because there is a large amount of disorder in the structure. Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit such unusual ratios.ALERT LEVEL BPLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !It may be indicated this would only serves to speed up calculations and artificially improve the redundancy. Failure to merge the data ill not compromise the analysis. Mathematically there should be no difference in the derived results.PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C16These alerts are generated because there is a large amount of disorder in the structure. Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit such unusual ratios.ALERT LEVEL CPLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.80 mmLong needle. SADABS will account for the resulting variation in exposed crystal volume.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?There are partially occupied water moleculesPLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.10 prolaPLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.41PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc.PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 2.00 Perc.PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C16PPLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26PPLAT480_ALERT_4_C Long H...A H-Bond Reported H21B .. O23 .. 2.63 Ang.These alerts are generated because there is a large amount of disorder in the structure COMPOUND 3ALERT LEVEL ATHETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550Calculated sin(theta_max)/wavelength = 0.5262PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 21.96 Deg.A full set of data was collected, however the very high angle data was poor and was omitted A full set of data was collected, however the very high angle data was dominated by noise[I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data / parameter ratio’s that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. PLAT213_ALERT_2_A Atom O4 has ADP max/min Ratio ............. 5.80 oblatPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.60 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 RatioPLAT413_ALERT_2_A Short Inter XH3 .. XHn H6PB .. H33E .. 1.70 Ang.PLAT413_ALERT_2_A Short Inter XH3 .. XHn H6PC .. H37D .. 1.58 Ang.These alerts are generated because there is a large amount of disorder in the structure (see response to similar alerts above).ALERT LEVEL BRFACR01_ALERT_3_B The value of the weighted R factor is > 0.35Weighted R factor given 0.367We made several attempts to obtain better quality data for this structure however, due to twinning, disorder, poor crystal quality etc. the R2 value is high. This structure wasincluded for comparison with the other 3 similar compounds. We are confidant thestructural characterization is valid.PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !See response to this alert above.PLAT084_ALERT_2_B High R2 Value .................................. 0.37See RFACR01_ALERT_3_B, from abovePLAT213_ALERT_2_B Atom O1 has ADP max/min Ratio ............. 4.70 oblatPLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C12PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C16PLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang (19)PLAT413_ALERT_2_B Short Inter XH3 .. XHn H6PC .. H37B .. 2.08 Ang.PLAT413_ALERT_2_B Short Inter XH3 .. XHn H23C .. H38E .. 1.98 Ang.PLAT413_ALERT_2_B Short Inter XH3 .. XHn H24A .. H29E .. 2.03 Ang These alerts are generated because there is a largeamount of disorder in the structure (as above)ALERT LEVEL CREFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for anon-centrosymmetric structure, where ZMAX < 18sine(theta)/lambda 0.5262Proportion of unique data used 1.0000Ratio reflections to parameters 7.8968See REFNR01_ALERT_3_C, for compound 1RFACG01_ALERT_3_C The value of the R factor is > 0.10R factor given 0.129See RFACR01_ALERT_3_B, abovePLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 RatioOur reported value of Z should be consistent with thePLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT082_ALERT_2_C High R1 Value .................................. 0.13See RFACR01_ALERT_3_B, abovePLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.90 See REFNR01_ALERT_3_C, for compound 1 PLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.50 oblatPLAT213_ALERT_2_C Atom O21 has ADP max/min Ratio ............. 3.60 oblatPLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ............. 3.40 oblatPLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ............. 3.70 oblatPLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.30 prolaPLAT214_ALERT_2_C Atom C26P (Anion/Solvent) ADP max/min Ratio 4.50 oblat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.05 RatioPLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32APLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36APLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C4PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C24PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C2PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C3PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C5PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C22PPLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.86PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.65PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.66PLAT318_ALERT_2_C Check Hybridisation of >N23 in Main Residue . ?PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26PPLAT411_ALERT_2_C Short Inter H...H Contact H1PB .. H32B .. 2.11 Ang.These alerts are generated because there is a large amount of disorder in the structure PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (20)PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2C6 H7 NPLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3C6 H7 NCOMPOUND 4ALERT LEVEL APLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.87This may occur with area detector data. The higher angle (less well determined) may not be complete but this alone is not sufficient reason to ignore the data. If we impose a more rigid (lower) high angle cutoff we will achieve 100% coverage. Merging of the Freidel pairs would also push this number well above the arbitrary 0.90 level that triggers this alert.PLAT213_ALERT_2_A Atom O1 has ADP max/min Ratio ............. 5.10 prolaPLAT213_ALERT_2_A Atom O1A has ADP max/min Ratio ............. 5.10 prolaPLAT213_ALERT_2_A Atom O22 has ADP max/min Ratio ............. 5.20 prolaPLAT213_ALERT_2_A Atom O22A has ADP max/min Ratio ............. 5.20 prolaPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.66 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.77 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.65 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.50 RatioThese alerts are generated because there is a large amount of disorder in the structure (see above responses to this alert) ALERT LEVEL BPLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !See response to this alert above.PLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT432_ALERT_2_B Short Inter X...Y Contact C34 .. C4P .. 2.94 Ang.These alerts are generated because there is a large amount of disorder in the structure ALERT LEVEL CPLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 RatioOur reported Z refers to the number of tripeptide molecules in the unit cell.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?See PLAT041_ALERT_1_C, abovePLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?There are partial occupancy water molecules in the structurePLAT213_ALERT_2_C Atom O23 has ADP max/min Ratio ............. 3.10 prolaPLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 49.00 Perc.PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O1PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....PLAT420_ALERT_2_C D-H Without Acceptor >N1 - >H1B ... ?PLAT420_ALERT_2_C D-H Without Acceptor >N1 - >H1C ... ?PLAT432_ALERT_2_C Short Inter X...Y Contact C11P .. O1W .. 2.92 Ang.PLAT432_ALERT_2_C Short Inter X...Y Contact C11P .. N1A .. 2.98 Ang.PLAT432_ALERT_2_C Short Inter X...Y Contact C37 .. C10A .. 3.17 Ang.These alerts are generated because there is a large amount of disorder in the structure(see similar responses above). PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (30)。

关于CIF检测中出现的A,B等类错误的说明，共8 份1-3关于CIF检测中出现的A,B等类错误的说明，共8 份-1般分为8 类，分别为：# _0xx - general # _1xx - cell/symmetry # _2xx - adp-related # _3xx - intra geometry # _4xx - inter geometry # _5xx - coordination geometry # _6xx - void tests# 7xx -various test面我们分几次把问题的简要说明翻译成献给大家，希望能对您有所帮助！_201 检测分子结构主体中各向同性的非氢原子，各向同性在通常的精修中并不常用，只是在处理无序是才用到。

202 检测溶剂分子或阴离子中各向同性的非氢原子211检测主体分子的NPD ADP's 。

检测主体分子中各相异性参数中负值部分212检测溶剂或阴离子分子的NPD ADP's 。

检测溶剂或阴离子分子中各相异性参数中负值部213主体分子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。

_214 溶剂或阴离子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。

_220 检测主体结构非氢原子Ueq(max)/Ueq(Min) 范围。

对比平常之大的比值发出警报。

太高或太低的值表明原子可能定错(i.e. Br versusAg)_221 检测非主体结构非氢原子Ueq(max)/Ueq(Min) 范围。

对比平常之大的比值发出警报_222 检测主体结构氢原子Ueq(max)/Ueq(Min) 范围。

对比平常之大的比值发出警报_223 检测非主体结构氢原子Ueq(max)/Ueq(Min) 范围。

对比平常之大的比值发出警报_230, _233 : Hirschfield 刚性键检查。

相近化学特征的原子应具有相同程度的各相异性参数，无序或过度精修可能会导致大小不一。

关于CIF检测中出现的A,B等类错误的说明，共8份----1-3关于CIF检测中出现的A,B等类错误的说明，共8份-1一般分为8类，分别为：# _0xx - general# _1xx - cell/symmetry# _2xx - adp-related# _3xx - intra geometry# _4xx - inter geometry# _5xx - coordination geometry# _6xx - void tests# _7xx –various test下面我们分几次把问题的简要说明翻译成献给大家，希望能对您有所帮助！_201 检测分子结构主体中各向同性的非氢原子，各向同性在通常的精修中并不常用，只是在处理无序是才用到。

_202 检测溶剂分子或阴离子中各向同性的非氢原子检测主体分子中各相异性参数中。

NPD ADP's 检测主体分子的_211 负值部分_212 检测溶剂或阴离子分子的NPD ADP's 。

检测溶剂或阴离子分子中各相异性参数中负值部_213 主体分子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。

_214 溶剂或阴离子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。

_220 检测主体结构非氢原子Ueq(max)/Ueq(Min)范围。

对比平常之大的比值发出警报。

太高或太低的值表明原子可能定错(i.e. Br versus Ag)_221 检测非主体结构非氢原子Ueq(max)/Ueq(Min)范围。

对比平常之大的比值发出警报_222 检测主体结构氢原子Ueq(max)/Ueq(Min)范围。

对比平常之大的比值发出警报范围。

对比平常之Ueq(max)/Ueq(Min)检测非主体结构氢原子_223 大的比值发出警报_230, _233 : Hirschfield 刚性键检查。

相近化学特征的原子应具有相同程度的各相异性参数，无序或过度精修可能会导致大小不一。

合同的成立和生效必须采用书面形式，任何形式的电报或电传、电子邮件等，都不足以构成订单。

正确答案:B试题解析：合同的形式是由合同及内容决定的。

对于比较复杂的合同，法律一般规定采用书面形式，其他合同可以采取书面形式也可以采取其他形式。

电子合同、口头合同在国际贸易中也经常使用。

题目说法错误。

(1分)•A、正确•B、错误错误：买方来电表示接受卖方发盘，但要求将D/P即期改为D/P远期，卖方缄默，此时合同成立。

正确答案:B试题解析：买方的还盘中对发盘表示接受，但要求把D/P即期改为D/P远期，这是对发盘条件的实质性变更。

《联合国国际货物销售合同公约》中规定，除非受盘人毫不迟延的以口头或书面方式表示接受，否则该接受无效。

缄默并不等于接受。

因此本题中的情况合同不成立。

题目说法错误。

(1分)•A、正确•B、错误错误：在信用证业务中，受益人收到信用证修改通知书后，如不同意修改，应立即将信用证修改书退回通知行，否则视为同意接受。

正确答案:B试题解析：UCP600第十条c款规定：“在受益人告知通知修改的银行其接受该修改之前，原信用证（或含有先前被接受的修改的信用证）的条款对受益人仍然有效。

受益人应提供接受或拒绝修改的通知。

如果受益人未能给予通知，当交单与信用证以及尚未表示接受的修改的要求一致时，即视为受益人已作出接受修改的通知，并且从此时起，该信用证被修改。

”受益人接受或者拒绝的方式是提供接受或拒绝的通知，如果未给予通知，视为接受。

题目说法错误。

(1分)•A、正确•B、错误按INCOTERMS2000的规定，以C组贸易术语成交签订的合同都属于装运合同。

正确答案:A 试题解析：装运合同就是只管按时装运,不管货物何时到达。

按照INCOTERMS2000的解释，以C组贸易术语成交，风险划分界限均在装运地点，即装运港或其它装运地点，之后的风险由买方承担。

因此，C组贸易术语成交签订的合同都属于装运合同。

题目说法正确。

(1分)•A、正确•B、错误上海一公司以CIF条件从国外进口一批货物，货物在运输途中遭遇飓风，全部损失，几天后，对方凭包括正本提单在内的全套合格单据要求我方付款，我方以货物灭为由拒绝付款，这种做法是合理的。

Check cif1 吸收校正问题Info on Absorption Correction Method Missing ... ?解决：将cif文件中的_exptl_absorpt_correction_type ?问号改为multi-scan（一般是改为这个）同时，将cif文件中的_exptl_absorpt_process_details ?问号改为SADABS只改第一项，会出现这样的错误提示：An _exptl_absorpt_correction_type has been givenwithout a literature citation. This should be containedin the exptl_absorpt_process_details field. Absorptioncorrection given as multi-scan2 空间群问题No _symmetry_space_group_name_H-M Given ........ ?解决：在ins或是res中找，titl一栏就是空间群名称，一般没有做过空间群的转换，这里就是了。

最保险的方法是在生成的check cif页面上就有，例如Space group C 2/m 这个绝对不会搞错3 No su's on H-atoms, but refinement reported as . mixed报告中显示对H原子的修正方法是混合模式但没有列出H原子相关的偏差。

解决：将mixed改为constr如果H只是通过Hadd加到C上，而没有H加到游离的氧原子上，则Refine-ls-hydrogen-treatment constr(而不是填写mixed)4Ratio of Maximum / Minimum Residual Density .... 2.72正负残留峰的双值应该接近1，出现这样的错误表明精修不到位，可能还有残余峰。

CIF常见错误及应对策略checkCIF/PLATON reportNo syntax errors found. CIF dictionary Interpreting this report Datablock: 4-926Bond precision:C-C = 0.0104 A Wavelength=0.71073 Cell:a=8.1996(12)b=24.564(4)c=15.512(2) alpha=90beta=95.884(3)gamma=90Calculated ReportedVolume3107.9(8)3107.9(8)Space group P 21/c P2(1)/cHall group-P 2ybc ?Moiety formula C25 H36 B Ir N6 O4, C H2Cl2C25 H36 B Ir N6 O4, C H2Cl2Sum formula C26 H38 B Cl2 Ir N6 O4C26 H38 B Cl2 Ir N6 O4Mr772.55772.53Dx,g cm-3 1.651 1.651Z44Mu (mm-1) 4.509 4.509F0001536.01536.0F000’1532.02h,k,lmax11,34,2111,34,21Nref9072 8739Tmin,Tmax0.258,0.6970.280,0.700Tmin’0.258Correction method= ’MULTI-SCAN’Data completeness= Ratio = 0.963Theta(max)= 30.010R(reflections)= 0.0536( 6904)wR2(reflections)= 0.1269( 8739)S = 1.043Npar= 369The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level BPLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C53 - C54 ... 1.29 Ang.Author Response: C53-C54 is a eta2-bonded olefin ligand with C(sp2)=C(sp2) disposition.Alert level CABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10Tmin and Tmax reported: 0.280 0.700Tmin and Tmax expected: 0.250 0.697RR = 1.114Please check that your absorption correction is appropriate.Author Response: The absorption correcttion (SADABS, multi-scan) wasfound to be appropriate, PLATON necessarily overestimates absorptioneffects.PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96Author Response: Due to broad reflections, some of them had to be removedbecause of inacceptable disagreement with equivalents.PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ir - C51 .. 7.22 su Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (10)Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A**3 Author Response: The structure contains continuous channels extending atx,0.5,0 and x,0,0.5 along the a-axis. These channels are loosely filled withcomparatively well ordered CH2Cl2. The remaining voids between theCH2Cl2 molecules (51 \%A^3^ per cavity, four equivalent cavities per unitcell) might be suitable to take up further solvent (crystals from CH2Cl2 /pentane), but none was seen in difference Fourier syntheses and squeezingwith program PLATON did not give significant improvement or change.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (3)0 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem8 ALERT level C = Check and explain0 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data4 ALERT type 2 Indicator that the structure model may be wrong or deficient4 ALERT type 3 Indicator that the structure quality may be low1 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkDatablock: 6-897Bond precision:C-C = 0.0086 A Wavelength=0.71073Cell:a=13.7032(12)b=13.9350(12)c=15.1568(14)alpha=90beta=90gamma=90Calculated ReportedVolume2894.3(4)2894.3(4)Space group P 21 21 21 P2(1)2(1)2(Hall group P 2ac 2ab ?Moiety formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Sum formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Mr709.04709.02Dx,g cm-3 1.627 1.627Z44Mu (mm-1) 4.745 4.745F0001400.01400.0F000’1395.42h,k,lmax19,19,2119,19,21Nref4696( 8475)8304Tmin,Tmax0.418,0.5660.330,0.570Tmin’0.063Correction method= ’MULTI-SCAN’Data completeness= 1.77(0.98)Theta(max)= 30.040R(reflections)= 0.0381( 6683)wR2(reflections)= 0.0680( 8304)S = 0.996Npar= 345The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level APLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.11 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level BPLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.21 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level CPLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (9)Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 58.00 A**3 Author Response: The structure was apparently a solvate, crystallized fromdichloromethane / pentane, and has largely lost the solvent prior to X-raymeasurement during transport. 4 separate symmetry equivalent solventcavities of 58.00 A**3 each exist in the unit cell. Application of procedureSQUEEZE (program PLATON) did not bring about a significant improval ofrefinement results and therefore was not retained for the final refinement. Thecompound is therefore considered as a DESOLVATE with no solvent contentgiven in chemical formula and quantities derived thereof.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (4)Alert level GREFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the_publ_section_exptl_refinement section of the submitted CIF.From the CIF: _diffrn_reflns_theta_max 30.04From the CIF: _reflns_number_total 8304Count of symmetry unique reflns 4696Completeness (_total/calc) 176.83%TEST3: Check Friedels for noncentro structureEstimate of Friedel pairs measured 3608Fraction of Friedel pairs measured 0.768Are heavy atom types Z>Si present yesAuthor Response: The estimate ic correct. Note that the compound was aracemate which crystallized in a chiral space group. Absolute configurationis therefore not of importance.1 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem3 ALERT level C = Check and explain1 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data2 ALERT type 2 Indicator that the structure model may be wrong or deficient2 ALERT type3 Indicator that the structure quality may be low2 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkPublication of your CIF in IUCr journalsA basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.Publication of your CIF in other journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. PLATON version of 09/07/2006; check.def file version of 27/06/2006。

Checkcif所有检测内容汇总以下内容均基于IUCr官方网站的说明，同Platon软件有少许差别，请注意分辨。

ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan.警告原因：采用了吸收校正，但是没有给出吸收校正细节和参考文献。

解决方法：在_exptl_absorpt_process_details项下给出吸收校正文献和细节。

如果没做吸收校正_exptl_absorpt_correction_type后面改成none。

CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside。

警告原因：分子式和Z值没有给对。

解决方法：在ins里给对分子式和Z值重新精修生成cif。

CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier.警告原因：cif中使用的单词无法被识别。

解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。

CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.警告原因：晶体颜色描述无法被cif识别。

解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。

数据检查cif文件时常见问题及解决办法一、需要修改参数和添加命令进行精修的问题1、Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 77.73 %问题：理论计算的单胞线性吸收系数与cif文件中不一致2、Check R eported M olecular Weight ................ 78.48问题：分子式不正确。

3、Reported F000 D iffers f r om C alcd (o r M issing)... ? Check问题：单胞中的电子数不正确。

解决方法：根据空间群修改res文件中晶胞内原子个数及Z值。

4、Minimum Crystal Dimension M issing (o r E rror) ... ? D o !5、Medium Crystal D imension M issing (o r E rror) ... ? D o !6、Maximum Crystal D imension M issing (o r E rror) ... ? D o !问题：Cif文件中没有晶体尺寸。

解决办法：在res文件中加入SIZE命令和晶体尺寸进行精修。

7、CIF Contains no X-H Bonds ...................... ? C heck8、CIF Contains no X-Y-H or H-Y-H Angles .......... ? C heck问题：cif文件中没有与氢原子有关的键长和键角。

解决办法：在res文件中添加BOND $H 和CONF 命令进行精修。

9、Centre of G ravity not Within U nit Cell: R esd. # 1问题：分子不在晶胞内。

解决办法：将分子移到晶胞内进行精修。

10、The absolute value of parameter shift to su ratio > 0.2011、Absolute value of the parameter shift to su ratio given 5.41312、Additional refinement cycles may be required.Maximum Shift/Error ............................ 5.41问题：参与精修的参数没有收敛。