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[Contents scheme]

Acta Cryst. (2012). E68, m1531
[ doi:10.1107/S1600536812047289 ]

Tris(thiocyanato-[kappa]N)tris(triphenylphosphine oxide-[kappa]O)terbium(III)

L. N. Pham, A. T. Thames, F. D. White, K. R. Xiang and R. E. Sykora


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A PLAT900_ALERT_1_A No Matching Reflection File Found .............. !
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for P4 -- C65 .. 9.7 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C75
Alert level C PLAT213_ALERT_2_C Atom S1 has ADP max/min Ratio ..... 3.3 prola PLAT213_ALERT_2_C Atom C75 has ADP max/min Ratio ..... 3.2 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 -- C2 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S3 -- C3 .. 7.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Tb1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Tb2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C71 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C29 -C34 1.37 Ang.
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 25.35 From the CIF: _reflns_number_total 13045 Count of symmetry unique reflns 6535 Completeness (_total/calc) 199.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 6510 Fraction of Friedel pairs measured 0.996 Are heavy atom types Z>Si present yes 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 .. -0.028 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 17.39 PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 2 Units
1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 19 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 22 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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