(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m164-m165 [ doi:10.1107/S1600536804000480 ]

Carbonyldichlorohydridobis(trimethylphosphine)iridium(III)

J. P. H. Charmant, N. C. Norman, A. G. Orpen and G. R. Whittell

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (O-C) = 0.011 Å
R factor = 0.042
wR factor = 0.100
Data-to-parameter ratio = 24.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         P2     

Alert level C
PLAT128_ALERT_4_C Non-standard setting of Space group Pc      ....    Pn            
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio 
PLAT731_ALERT_1_C Bond    Calc     1.60(7), Rep     1.60(2) ......       3.50 su-Rat
              IR1  -H1      1.555   1.555                                       

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           27.57
           From the CIF: _reflns_number_total               3176
           Count of symmetry unique reflns         1694
           Completeness (_total/calc)            187.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1482
           Fraction of Friedel pairs measured     0.875
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion