(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1538-o1540 [ doi:10.1107/S1600536804019658 ]

3-Methoxysalicylaldehyde 4-methoxybenzoylhydrazone monohydrate

L.-H. Huo, S. Gao, H. Zhao, J.-G. Zhao, S. M. Zain and S. W. Ng

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.102
Data-to-parameter ratio = 9.2

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.830     0.979
            Tmin' and Tmax expected:      0.960     0.979
            RR' =      0.864
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.860(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.860(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.860(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

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           27.50
           From the CIF: _reflns_number_total               2073
           Count of symmetry unique reflns         2082
           Completeness (_total/calc)             99.57%
           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
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion