(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m465-m467 [ doi:10.1107/S1600536804006610 ]

Bis{-N-[(1-methylimidazol-2-yl)methyl]--alanine}bis[dichlorozinc(II)] dihydrate

S.-P. Yang, H.-M. Chen, F. Zhang, Q. Q. Chen and X.-B. Yu

Online 27 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.012 Å
R factor = 0.083
wR factor = 0.233
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT355_ALERT_3_A Long    O-H Bond (0.82A)   O1W    -   H1WA   ...       1.17 Ang.  

Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.97 Deg.  
PLAT213_ALERT_2_B Atom C1      has ADP max/min Ratio .............       4.10 prolat

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.18       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.59       
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1W    -   H1WB   ...       1.02 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C16 H30 Cl4 N6 O6 Zn2
            Atom count from _chemical_formula_moiety:C16 H30 Cl4 N6 O10 Zn2

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

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