[Open access]

Acta Cryst. (2013). E69, i19
[ doi:10.1107/S1600536813005497 ]

Redetermination of Nd2Ti2O7: a non-centrosymmetric structure with perovskite-type slabs

N. Ishizawa, K. Ninomiya, T. Sakakura and J. Wang


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by . 85.60 eA-3
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT925_ALERT_1_A The Reported and Calculated Rho(max) Differ by .      82.61 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       6.90 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       6.75 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       6.73 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       6.56 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       6.35 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       5.84 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       5.83 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT971_ALERT_2_A Large Calcd. Non-Metal Positive Residual Density       5.64 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -7.38 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -7.28 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -6.95 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -6.83 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -6.08 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -6.06 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -5.89 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -5.87 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT972_ALERT_2_A Large Calcd. Non-Metal Negative Residual Density      -5.73 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT974_ALERT_2_A Large Calcd. Negative Residual Density on    Nd2     -87.17 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT974_ALERT_2_A Large Calcd. Negative Residual Density on    Nd3     -78.99 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT974_ALERT_2_A Large Calcd. Negative Residual Density on    Nd4     -77.24 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT974_ALERT_2_A Large Calcd. Negative Residual Density on    Nd1     -58.97 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.80A from O11    .       6.90 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.72A from O4     .       6.75 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.59A from O8     .       6.73 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.90A from O2     .       6.56 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.59A from O1     .       6.35 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.94A from O9     .       5.84 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.78A from O5     .       5.83 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.
PLAT975_ALERT_2_A Positive Residual Density at 0.44A from O14    .       5.64 eA-3 
Author Response: The present cyrstal is twinned. See the Refinemnt section.

Alert level C PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P 2zc PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT033_ALERT_4_G Flack x Value Deviates .gt. 2*sigma from Zero .. 0.220 PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT128_ALERT_4_G Alternate Setting of Space-group P21 ....... P1121 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 49 PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked !
31 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 29 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 4 ALERT type 5 Informative message, check

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