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Acta Cryst. (2007). E63, i158-i159  [ doi:10.1107/S1600536807028164 ]

Redetermination of Ni5P4

M. Zelinska, S. Oryshchyn, O. Zhak, J.-Y. Pivan, M. Potel and H. Noël

Online 15 June 2007

Key indicators

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       2.38 Sigma


Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.557
           From the CIF: _refine_ls_abs_structure_Flack_su    0.016
PLAT731_ALERT_1_C Bond    Calc   2.6350(4), Rep   2.6349(9) ......       2.25 su-Ra
              NI1  -NI1     1.555   3.655                                      
PLAT731_ALERT_1_C Bond    Calc   2.5743(4), Rep   2.5744(9) ......       2.25 su-Ra
              NI3  -NI3     1.555   3.655                                      


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           40.02
           From the CIF: _reflns_number_total               1079
           Count of symmetry unique reflns          561
           Completeness (_total/calc)            192.34%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       518
           Fraction of Friedel pairs measured     0.923
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero.       0.56      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT792_ALERT_1_G Check the Absolute Configuration of P3     = ...          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      


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

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



checkCIF publication errors


Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.
Author Response: I shall specify the role of each of co-authors: Zelinska M. -- the experimental work: synthes and previous investigation of the single crystal; the writing of the publication. Oryshchyn S.V. -- calculation which were concerned with the refinement of the crystal structure of Ni5P4.Zhak O.V. - co-author of the writing this publication;Pivan J-Y. - interpretation and conclusion of the obtained results. Potel M. - the obtaining of the experimental data of NI5P4 by the single crystal method (laboratory of the university Rennes1). Noel H.- confirming the results of the single-crystal diffraction by the EDS-analysis. 



   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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