(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2009). E65, i42 [ doi:10.1107/S1600536809014652 ]

Lithium diaquanickel(II) catena-borodiphosphate(V) monohydrate

J. Zheng and A. Zhang

Online 7 May 2009

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (O-B) = 0.007 Å
R factor = 0.026
wR factor = 0.065
Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P 65 2 ( 0   
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O1      ..       2.66 Ang. 
PLAT731_ALERT_1_C Bond    Calc   3.137(18), Rep    3.137(5) ......       3.60 su-Ra
              NI1  -LI      1.555   3.665                                      
PLAT731_ALERT_1_C Bond    Calc     2.11(3), Rep   2.113(13) ......       2.31 su-Ra
              O2   -LI      1.555   3.665                                      
PLAT731_ALERT_1_C Bond    Calc     2.11(3), Rep   2.113(13) ......       2.31 su-Ra
              LI   -O2      1.555   2.654                                      
PLAT731_ALERT_1_C Bond    Calc   3.137(13), Rep    3.137(5) ......       2.60 su-Ra
              LI   -NI1     1.555   2.654                                      
PLAT732_ALERT_1_C Angle   Calc     43.5(2), Rep    43.50(9) ......       2.22 su-Ra
              O3   -NI1  -LI      1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc     93.9(4), Rep   93.87(18) ......       2.22 su-Ra
              NI1  -O3   -LI      1.555   1.555   1.555                        
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          3      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           29.46
           From the CIF: _reflns_number_total                708
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   11.   14.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.   -8.  -18.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   12.   12.   21.
           Calculated minimum hkl  -12.  -12.  -21.
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           29.46
           From the CIF: _reflns_number_total                708
           Count of symmetry unique reflns          717
           Completeness (_total/calc)             98.74%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.96      

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check