(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2893-m2894 [ doi:10.1107/S1600536806041869 ]

Adipatobis(2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene)manganese(II) dihydrate

S.-C. Zhang, J. Sun, Z.-X. Yu and X.-H. Zhao

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.005 Å
R factor = 0.043
wR factor = 0.097
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39     
PLAT415_ALERT_2_C Short Inter D-H..H-X       HW21   ..  H8      ..       2.14 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4      

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               7481
           Count of symmetry unique reflns         4468
           Completeness (_total/calc)            167.44%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3013
           Fraction of Friedel pairs measured     0.674
           Are heavy atom types Z>Si present        yes

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

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