(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m908-m910 [ doi:10.1107/S1600536803019767 ]

Tetraaqua(1,10-phenanthroline-N,N')manganese(II) dinitrate

W. Wang, C. Ma, F. Chen, C. Chen and Q. Liu

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.057
wR factor = 0.131
Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.99       

Alert level C
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         Mn     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N2     
PLAT731_ALERT_1_C Bond    Calc     0.81(5), Rep     0.81(2) ......       2.50 su-Rat
              O1   -H1      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.81(5), Rep     0.81(2) ......       2.50 su-Rat
              O2   -H4      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.81(5), Rep     0.81(2) ......       2.50 su-Rat
              O1   -H1      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.81(5), Rep     0.81(2) ......       2.50 su-Rat
              O2   -H4      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.81(5), Rep     0.81(2) ......       2.50 su-Rat
              O2   -H4      1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C12 H16 Mn N2 O4                                                  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              N O3                                                              

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

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