(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, m2556 [ doi:10.1107/S1600536807045096 ]

(Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate

H. Görls, J. Notni and E. Anders

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.007 Å
R factor = 0.036
wR factor = 0.077
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1T     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1N1   ...          ?      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C N S                                                            

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               4132
           Count of symmetry unique reflns         2271
           Completeness (_total/calc)            181.95%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1861
           Fraction of Friedel pairs measured     0.819
           Are heavy atom types Z>Si present        yes
PLAT794_ALERT_5_G Check Predicted Bond Valency for Zn          (2)       1.88      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check