Acta Cryst. (2004). E60, m1049-m1050  [ doi:10.1107/S1600536804015685 ]

Rerefinement of poly[[tetra--oxo-dioxobis(1,10-phenanthroline-²N,N)dimolybdenum(VI)iron(II)]-di--oxo] in the centrosymmetric space group P2₁/m

X.-M. Zhang, R.-Q. Fang and S. W. Ng

Online 9 July 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• R factor = 0.024
• wR factor = 0.065
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Mo1     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            O3  -MO1 -O2  -FE1     0.00  0.00   1.555   1.555   1.555   3.767   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            O1  -MO1 -O2  -FE1   119.60  0.10   1.555   1.555   1.555   3.767   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10     
            O1  -MO1 -O2  -FE1  -119.60  0.10   4.575   1.555   1.555   3.767   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            O2  -FE1 -N2  -C12   180.00  0.00   3.767   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         25     
            O2  -FE1 -N2  -C9      0.00  0.00   3.767   1.555   1.555   1.555   

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

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

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