(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o682-o684 [ doi:10.1107/S160053680600198X ]

N,N'-Bis(4-methoxyphenyl)-3-oxapentanediamide

Y.-H. Wen, H.-L. Wen, S.-S. Zhang, X.-M. Li and K. Zhang

Online 25 January 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.058
wR factor = 0.163
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.897
            Test value =      0.800
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.15       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.90 e/A   3

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            plate
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C18 H20 N2 O5                                                     

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   6 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion