(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m532-m534 [ doi:10.1107/S1600536806004971 ]

Tris(ethylenediamine)nickel(II) tetraoxomolybdate(VI)

B.-Z. Lin, G.-H. Han, F. Geng and C. Ding

Online 15 February 2006

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.004 Å
R factor = 0.040
wR factor = 0.153
Data-to-parameter ratio = 21.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ni     -   N2      ..      11.13 su    

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni     -   N1      ..       6.98 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni     -   N3      ..       9.42 su    
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1D    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2D    ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2D    ..  O1      ..       2.64 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N1  -NI  -N1  -C1    -28.01  0.18   4.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N3  -NI  -N2  -C2    -25.60  0.60   4.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12     
            N2  -NI  -N3  -C3    -36.30  0.60   4.555   1.555   1.555   1.555   

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.99
           From the CIF: _reflns_number_total               1785
           From the CIF: _diffrn_reflns_limit_ max hkl   18.   21.   13.
           From the CIF: _diffrn_reflns_limit_ min hkl  -18.  -21.  -13.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   21.   21.   13.
           Calculated minimum hkl  -21.  -21.  -13.

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   4 ALERT type 4 Improvement, methodology, query or suggestion