(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m1136-m1137 [ doi:10.1107/S1600536811028509 ]

catena-Poly[[(3-methylpyridine)copper(I)]--cyanido-copper(I)--cyanido]

J.-B. Cai, T.-T. Chen, Z.-Y. Xie and H. Deng

Online 23 July 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.042
wR factor = 0.118
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.599          3      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         15 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.27 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         26     
              N3   -C8   -C8      3.565   1.555   3.565              0.00 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         29     
              N4   -C9   -C9      3.476   1.555   3.476              0.00 Deg. 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          59 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 69
              <i>catena</i>-Poly[[(3-methylpyridine)copper(I)]-\m~-cyanido-copper(I)-\
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 70
              \m~-cyanido]
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 217
              <i>catena</i>-Poly[[(3-methylpyridine)copper(I)]-\m~-cyanido-copper(I)-\
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~
PUBL022_ALERT_1_A There is a mismatched ~ on line 218
              \m~-cyanido]
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   4 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing