Acta Cryst. (2008). E64, m605-m606  [ doi:10.1107/S1600536808007757 ]

catena-Poly[[diaquazinc(II)]--L-cysteinato(2-)-⁴S:S,N,O-[di--sulfido-bis[oxidomolybdate(V)](Mo-Mo)]--L-cysteinato(2-)-⁴S,N,O:S]

T. Shibahara, S. Ogasahara and G. Sakane

Online 2 April 2008

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean (C-C) = 0.003 Å
• R factor = 0.020
• wR factor = 0.049
• Data-to-parameter ratio = 21.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.382     0.727
            Tmin and Tmax expected:      0.316     0.711
            RR =      1.182
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.18      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   S1      ..       6.17 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   S2      ..       7.65 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   S3      ..       7.37 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   S1      ..       5.65 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   O6      ..       8.06 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn1    -   S3      ..       5.10 su   
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  O4      ..       2.75 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O6      ..       2.66 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O8      ..       2.64 Ang. 

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           30.03
           From the CIF: _reflns_number_total               4556
           Count of symmetry unique reflns         2589
           Completeness (_total/calc)            175.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1967
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     ...          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     ...          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         15      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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