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Acta Cryst. (2012). E68, o203  [ doi:10.1107/S1600536811054079 ]

2-(4-Chloro-1H-indol-3-yl)acetonitrile

M.-L. Pan, X. Li and Y.-H. Luo

Online 21 December 2011


Key indicators

checkCIF/PLATON results

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Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.660 From the CIF: _refine_ls_abs_structure_Flack_su 0.100 PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 -- C18 .. 7.0 su PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0059 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3
Alert level G REFLT03_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 27.48 From the CIF: _reflns_number_total 4057 Count of symmetry unique reflns 2089 Completeness (_total/calc) 194.21% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1968 Fraction of Friedel pairs measured 0.942 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.660 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26 C2 -C9 -C10 -N3 21.00 9.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 52 C12 -C19 -C20 -N4 -3.00 20.00 1.555 1.555 1.555 1.555
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Alert level G PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is missing. This is required for a full paper submission (but is optional for an electronic paper).
1 ALERT level A = Data missing that is essential or data in wrong format 1 ALERT level G = General alerts. Data that may be required is missing

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