Acta Cryst. (2006). E62, m2435-m2436  [ doi:10.1107/S1600536806034842 ]

[(R,R)-2-Amino-1-(p-tolylsulfonylamido)cyclohexane-²N,N']chloro(⁵-pentamethylcyclopentadienyl)iridium(III) chloroform solvate

J. Canivet, B. Therrien and G. Süss-Fink

Online 6 September 2006

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.009 Å
• R factor = 0.028
• wR factor = 0.059
• Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom C3      has ADP max/min Ratio .............       4.30 prola

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.19      
PLAT213_ALERT_2_C Atom C8      has ADP max/min Ratio .............       3.40 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.23 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C24     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?      

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      1.191
            Tmax scaled      0.664 Tmin scaled      0.428
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           25.94
           From the CIF: _reflns_number_total               5576
           Count of symmetry unique reflns         3173
           Completeness (_total/calc)            175.73%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2403
           Fraction of Friedel pairs measured     0.757
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          R      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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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