[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Buy article online]

Acta Cryst. (2005). E61, i158-i159  [ doi:10.1107/S1600536805021392 ]

Langbeinite-type mixed-valence (NH4)(H3O)TiIIITiIV(PO4)3

Y.-L. Fu, Z.-W. Xu, J.-L. Ren and S. W. Ng

Online 9 July 2005


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O5 -H3 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.860(10) ...... 5.00 su-Rat O5 -H3 1.555 1.555
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 6.84 Cell volume su given = 4.00 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat N1 -H1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat N1 -H1 1.555 1.555
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 28.40 From the CIF: _reflns_number_total 816 Count of symmetry unique reflns 478 Completeness (_total/calc) 170.71% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 338 Fraction of Friedel pairs measured 0.707 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster