Acta Cryst. (2004). E60, m12-m13  [ doi:10.1107/S1600536803026916 ]

trans-Diaquabis(1H-imidazole-4,5-dicarboxylato-²N³,O⁴)cadmium(II)

X.-M. Zhang, R.-Q. Fang, H.-S. Wu and S. W. Ng

Online 6 December 2003

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.004 Å
• R factor = 0.030
• wR factor = 0.052
• Data-to-parameter ratio = 11.6

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:      0.492     0.752
            Tmin' and Tmax expected:      0.595     0.752
            RR' =      0.827
            Please check that your absorption correction is appropriate.
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.740
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          1       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.850(10) ......       3.00 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C5   -H5      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.850(10) ......       3.00 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.04(3), Rep   2.030(10) ......       3.00 su-Rat
              H2   -O3      1.555   2.465                                       

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

   7 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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