(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1060-m1062 [ doi:10.1107/S1600536804015764 ]

Pentaaqua(dichloromethylenebisphosphonato)strontium(II)

M. Kontturi, S. Peräniemi, J. J. Vepsäläinen and M. Ahlgrén

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (P-C) = 0.004 Å
R factor = 0.019
wR factor = 0.047
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....        100 PerFit
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup .       Pnma     

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.504
           From the CIF: _refine_ls_abs_structure_Flack_su    0.005
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.50       
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.84       
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  Cl2     ..       3.28 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           25.99
           From the CIF: _reflns_number_total               2674
           Count of symmetry unique reflns         1414
           Completeness (_total/calc)            189.11%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1260
           Fraction of Friedel pairs measured     0.891
           Are heavy atom types Z>Si present          yes

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion