Acta Cryst. (2006). E62, m1630-m1632  [ doi:10.1107/S1600536806022938 ]

catena-Poly[benzyltrimethylammonium [cadmium(II)-tri-₂-thiocyanato]]

R. Bala, A. R. Kennedy, K. Saneja and R. P. Sharma

Online 23 June 2006

Key indicators

• Single-crystal X-ray study
• T = 123 K
• Mean (C-C) = 0.009 Å
• Disorder in main residue
• R factor = 0.041
• wR factor = 0.067
• Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N8     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.26       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio 

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           27.08
           From the CIF: _reflns_number_total               7120
           Count of symmetry unique reflns         4046
           Completeness (_total/calc)            175.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3074
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present        yes

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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