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Acta Cryst. (2007). E63, m929-m930  [ doi:10.1107/S1600536807007611 ]

Bis(tetraethylammonium) [mu]-tetrathiomolybdenio(VI)-[kappa]4S,S':S'':S'''-bis[(4-hydroxybenzenethiolato-[kappa]S)cuprate(I)]

Z.-H. Li, S.-W. Du and S. W. Ng

Online 2 March 2007


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Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.705 1.000 Tmin and Tmax expected: 0.474 0.746 RR = 1.110 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.12 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.75 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.65 mm PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent S Ueq(max)/Ueq(min) ... 2.57 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S3 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.840(10) ...... 3.00 su-Ra O1 -H1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(3), Rep 0.840(10) ...... 3.00 su-Ra O1 -H1 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.36(3), Rep 2.350(10) ...... 3.00 su-Ra H1 -S3 1.555 14.554
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.746 Tmax scaled 0.746 Tmin scaled 0.526 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 27.50 From the CIF: _reflns_number_total 4244 Count of symmetry unique reflns 2300 Completeness (_total/calc) 184.52% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1944 Fraction of Friedel pairs measured 0.845 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 0 ALERT type 5 Informative message, check

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