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Acta Cryst. (2004). E60, m231-m233  [ doi:10.1107/S1600536804001722 ]

Tris(tetraethylammonium) tris([mu]3-sulfido)bis[bromocopper(I)][dibromocopper(I)]oxomolybdate(VI) acetone solvate

A. Beheshti, N. R. Brooks, W. Clegg and R. Khorrmdin

Online 30 January 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.39 Deg.
Author Response: Data beyond 0.9 Angstroms resolution were discarded as a result of careful analysis of the measured data. Because of the extensive disorder and twinning, and despite low-temperature data collection, the higher-angle data are weak (rapidly rising SHELXL Rsigma values beyond this angle) and give a poor internal consistency (Rint values rise in parallel with Rsigma). Inclusion of the higher-angle data avoids this alert at the expense of reducing the overall quality of the structure determination, and so has been rejected. The data/parameter ratio is still very high. 

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5586
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.39 Deg.  
PLAT213_ALERT_2_B Atom C4      has ADP max/min Ratio .............       4.70 prolat
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C2S     
PLAT301_ALERT_3_B Main Residue  Disorder .........................      33.00 Perc. 


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.87 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.78 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N1'     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C25     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C27     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.36       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         20       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         26       


   1 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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