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Acta Cryst. (2008). E64, i18-i19 [ doi:10.1107/S1600536808003425 ]
The solid solution Na0.39(NH4)1.61SO4·Te(OH)6
Online 6 February 2008
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(S-O) = 0.005 Å
- Disorder in main residue
- R factor = 0.032
- wR factor = 0.044
- Data-to-parameter ratio = 6.1
checkCIF/PLATON results
No syntax errors found
Alert level B
REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a
centrosymmetric structure
sine(theta)/lambda 0.7072
Proportion of unique data used 0.7515
Ratio reflections to parameters 6.1346
PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 6.13
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 100 Ang.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4
PLAT301_ALERT_3_C Main Residue Disorder ......................... 9.00 Perc.
PLAT416_ALERT_2_C Short Intra D-H..H-D H4 .. H5 .. 1.97 Ang.
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT716_ALERT_1_C H...A Unknown or Inconsistent Label .......... .
PLAT755_ALERT_4_C D-H Calc 0.92000, Rep 0.924(4) ...... Senseless su
O2 -H2 1.555 1.555
PLAT755_ALERT_4_C D-H Calc 0.98000, Rep 0.985(5) ...... Senseless su
O3 -H3 1.555 1.555
PLAT755_ALERT_4_C D-H Calc 0.94000, Rep 0.937(3) ...... Senseless su
O4 -H4 1.555 1.555
PLAT755_ALERT_4_C D-H Calc 0.96000, Rep 0.963(4) ...... Senseless su
O6 -H6 1.555 1.555
PLAT756_ALERT_4_C H...A Calc 1.79000, Rep 1.787(4) ...... Senseless su
H2 -O9 1.555 3.554
PLAT756_ALERT_4_C H...A Calc 1.87000, Rep 1.871(5) ...... Senseless su
H3 -O8 1.555 3.564
PLAT756_ALERT_4_C H...A Calc 1.80000, Rep 1.798(3) ...... Senseless su
H4 -O7 1.555 1.575
PLAT756_ALERT_4_C H...A Calc 1.71000, Rep 1.706(4) ...... Senseless su
H6 -O10 1.555 3.564
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
O4 S
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4
N0.74 Na0.26
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5
N0.87 Na0.13
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 30.17
From the CIF: _reflns_number_total 849
From the CIF: _diffrn_reflns_limit_ max hkl 14. 7. 5.
From the CIF: _diffrn_reflns_limit_ min hkl -16. -7. -5.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 19. 9. 16.
Calculated minimum hkl -19. -9. -16.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
29 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
15 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
5 ALERT type 3 Indicator that the structure quality may be low
12 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
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