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Acta Cryst. (2006). E62, i222-i223 [ doi:10.1107/S1600536806043042 ]
Reinvestigation of Ni3TeO6
Online 25 October 2006
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(i-O) = 0.006 Å
- R factor = 0.024
- wR factor = 0.059
- Data-to-parameter ratio = 15.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... n
| Author Response: The n glides would give rise to a C centring and 335 reflexes,
some as strong as above 60 sigma, breake this symmetry.
|
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... n
| Author Response: The n glides would give rise to a C centring and 335 reflexes,
some as strong as above 60 sigma, breake this symmetry.
|
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem... n
| Author Response: The n glides would give rise to a C centring and 335 reflexes,
some as strong as above 60 sigma, breake this symmetry.
|
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup . R-3c
| Author Response: The c centring is not possible due to the present 335 reflexes
that breaks this symmetry. The centrosymmetry can not exist as two of the
Ni atoms can not relate and merge into a single one.
|
Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 PerFi
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.77
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.02
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 32.87
From the CIF: _reflns_number_total 514
Count of symmetry unique reflns 269
Completeness (_total/calc) 191.08%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 245
Fraction of Friedel pairs measured 0.911
Are heavy atom types Z>Si present yes
4 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
2 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
7 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
0 ALERT type 5 Informative message, check
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