(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1757-o1759 [ doi:10.1107/S1600536805015059 ]

10-Methoxy-5H-dibenz[b,f]azepine

B. Nagaraj, H. S. Yathirajan and D. E. Lynch

Online 14 May 2005

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.005 Å
R factor = 0.055
wR factor = 0.146
Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O10A   -   C10A    ..       5.75 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O10A   -   C16A    ..       5.80 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O10D   -   C16D    ..       5.98 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O10F   -   C16F    ..       5.59 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT420_ALERT_2_C D-H Without Acceptor       N5A    -   H5A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5B    -   H5B    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5C    -   H5C    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5D    -   H5D    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5E    -   H5E    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N5F    -   H5F    ...          ?       

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               8443
           Count of symmetry unique reflns         8637
           Completeness (_total/calc)             97.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   1 ALERT type 4 Improvement, methodology, query or suggestion