Acta Cryst. (2011). E67, m549-m550  [ doi:10.1107/S1600536811012396 ]

{2-[(⁵-Cyclopentadienyl)diphenylmethyl]-1H-imidazolido-N}bis(N,N-diethylamido)titanium(IV)

X. Cai, Y. Xu, W. Nie and M. V. Borzov

Online 7 April 2011

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.005 Å
• R factor = 0.040
• wR factor = 0.102
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         88 Perc.

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           26.00
           From the CIF: _reflns_number_total               4906
           Count of symmetry unique reflns         2697
           Completeness (_total/calc)            181.91%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2209
           Fraction of Friedel pairs measured     0.819
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   1 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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