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

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

H. Görls, J. Notni and E. Anders


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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

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