[Open access]

Acta Cryst. (2013). E69, i15-i16
[ doi:10.1107/S1600536813003164 ]

Lanthanite-(Nd), Nd2(CO3)3·8H2O

S. M. Morrison, M. B. Andrade, M. D. Wenz, K. J. Domanik and R. T. Downs


Key indicators

checkCIF/PLATON results

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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.953 PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... OW4
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 612.64 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 3.00 36.03 O 16.00 17.00 271.98 Nd 144.24 2.00 288.48 H 1.01 0.00 0.00 Calculated formula weight 596.50 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 612.64 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ..... 3.1 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 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 .......... . 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 .......... . PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.405 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 45 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT975_ALERT_2_C Positive Residual Density at 0.92A from OW3 . 0.63 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.82A from OW2 . 0.61 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.80A from OW1 . 0.61 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.77A from OW1 . 0.50 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.77A from OW1 . 0.41 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.04A from OW3 . 0.41 eA-3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C3 H16 Nd2 O17 Atom count from the _atom_site data: C3 Nd2 O17 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C3 H16 Nd2 O17 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 12.00 12.00 0.00 H 64.00 0.00 64.00 Nd 8.00 8.00 0.00 O 68.00 68.00 0.00 CHEMS02_ALERT_1_G Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI or EI for inorganic; FM or CM or EM for metal-organic; FO or CO or EO for organic. From the CIF: _publ_requested_category FI From the CIF: _chemical_formula_sum:C3 H16 Nd2 O17 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT040_ALERT_1_G No H-atoms in this Carbon Containing Compound .. ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 5.48 PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nd1 -- OW1 .. 5.4 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nd1 -- OW2 .. 5.6 su PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.20 Ratio PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 20
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 35 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 25 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 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 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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