(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m310-m312 [ doi:10.1107/S1600536803009383 ]

-Aqua-S-citrato(2-)manganese(II)

Y.-F. Deng, Z.-H. Zhou, H.-L. Wan and S. W. Ng

Online 9 May 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.048
wR factor = 0.094
Data-to-parameter ratio = 12.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      2
                   O2  -MN1 -O1  -C1    -60.00  4.00   4.556   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     19
                   O1W -MN1 -O4  -C4     69.70  0.90   1.555   1.555   1.555   1.555

PLAT_731  Alert C Bond    Calc     0.84(3), Rep   0.850(10) ....       3.00 su-Ratio
                     O6   -H6O     1.555   1.555

PLAT_731  Alert C Bond    Calc     0.85(4), Rep   0.850(10) ....       4.00 su-Ratio
                     O1W  -H1W2    1.555   1.555

PLAT_731  Alert C Bond    Calc     0.85(3), Rep   0.850(10) ....       3.00 su-Ratio
                     C3   -H3B     1.555   1.555

PLAT_731  Alert C Bond    Calc     0.85(3), Rep   0.850(10) ....       3.00 su-Ratio
                     C5   -H5B     1.555   1.555

PLAT_733  Alert C Torsion Calc   -7.48(16), Rep    -7.48(7) ....       2.29 su-Ratio
                     O2  -MN1 -O2  -MN1    4.556   1.555   1.555   4.456

PLAT_745  Alert C D-H     Calc     0.84(3), Rep     0.85000 ....    Missing su
                     O1   -H1O     1.555   1.555

PLAT_745  Alert C D-H     Calc     0.84(3), Rep     0.85000 ....    Missing su
                     O6   -H6O     1.555   1.555

PLAT_745  Alert C D-H     Calc     0.85(4), Rep     0.85000 ....    Missing su
                     O1W  -H1W2    1.555   1.555

PLAT_745  Alert C D-H     Calc   0.849(13), Rep     0.85000 ....    Missing su
                     O1W  -H1W1    1.555   1.555

PLAT_746  Alert C H...A   Calc     1.75(3), Rep     1.75000 ....    Missing su
                     H1O  -O5      1.555   3.655

PLAT_746  Alert C H...A   Calc     1.81(3), Rep     1.81000 ....    Missing su
                     H6O  -O5      1.555   2.565

PLAT_746  Alert C H...A   Calc     2.09(4), Rep     2.10000 ....    Missing su
                     H1W2 -O4      1.555   4.556

PLAT_746  Alert C H...A   Calc   1.893(12), Rep     1.90000 ....    Missing su
                     H1W1 -O7      1.555   4.566

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.20                 
         From the CIF: _reflns_number_total               1936                  
         Count of symmetry unique reflns         1232                           
         Completeness (_total/calc)            157.14%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       704                           
         Fraction of Friedel pairs measured     0.571                           
         Are heavy atom types Z>Si present          yes                         
          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.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 15 Alert Level C = Please check