(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m179-m180 [ doi:10.1107/S1600536807065877 ]

trans-Carbonylchloridobis(ethyldiphenylphosphine-P)rhodium(I)

F. Lorenzini, B. O. Patrick and B. R. James

Online 12 December 2007

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.037
wR factor = 0.080
Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.701     0.940
            Tmin(prime) and Tmax expected:      0.872     0.940
            RR(prime) =      0.804
            Please check that your absorption correction is appropriate.
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H22    ..  O2      ..       2.64 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H48    ..  O1B     ..       2.68 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  O1B     ..       2.71 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C29 H30 Cl O P2 Rh                                               

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           28.02
           From the CIF: _reflns_number_total              12665
           Count of symmetry unique reflns         6618
           Completeness (_total/calc)            191.37%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6047
           Fraction of Friedel pairs measured     0.914
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

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