(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m625-m627 [ doi:10.1107/S1600536804008980 ]

-1,2-Bis(dicyclohexylphosphino)ethane-²P:P'-bis{[1,2-bis(dicyclohexylphosphino)ethane-²P,P']palladium(0)}

R. C. Boyle, J. T. Mague and M. J. Fink

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.089
Data-to-parameter ratio = 37.9

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total              14762
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8645
           Completeness (_total/calc)            170.76%

Author Response: This crystal is twinned and final refinement was executed using a SHELXL HKLF 5 reflection file which sets MERGE 0. Thus, equivalent reflections in the data set were not merged because of possible differing degrees of overlap resulting from the twinning. I believe this is the proper way to refine the twinned data but would welcome a suggestion as to how to obtain the desired reflection count. Also, this alert indicates a value of 0 for the item _diffrn_reflns_theta_full from the CIF but as can be seen just above, this CIF has a value of 27.50 for this item.

 _PLAT094_ALERT_2_C:
 Explanation given in _refine_special_details


Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...       1.71       

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28       
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?

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

   1 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

-1,2-Bis(dicyclohexylphosphino)ethane-2P:P'-bis{[1,2-bis(dicyclohexylphosphino)ethane-2P,P']palladium(0)}

R. C. Boyle, J. T. Mague and M. J. Fink

Key indicators

checkCIF/PLATON results

-1,2-Bis(dicyclohexylphosphino)ethane-²P:P'-bis{[1,2-bis(dicyclohexylphosphino)ethane-²P,P']palladium(0)}