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Acta Cryst. (2013). E69, m234-m235
[ doi:10.1107/S1600536813008040 ]

(Butane-1,4-diyl)(trimethylphosphane-[kappa]P)[tris(3,5-dimethylpyrazol-1-yl-[kappa]N2)hydroborato]iridium(III)

M. Gómez, L. L. Santos, M. Paneque and K. Mereiter


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT413_ALERT_2_B Short Inter XH3 .. XHn H1C .. H17B .. 2.09 Ang.
Author Response: The iridacyclopentane ring (Ir1, C16, C17, C18, C19) is conformationally disordered with a 1:1 ratio. It has an envelope conformation with alternatively C17A or C18B as flap atoms while the rest Ir1, C16A, C18A, C19A or Ir1, C16B, C17B, C19B ist flat. Positions C16A and C16B are identical and C19A and C19B as well; they are needed to define corrresponding non-identical hydrogen atom positions. This disorder is responsible for four short H...H contacts (one intermolecular, three intramolecular). The short intramolecular H...H contacts (PLAT412_ALERT_2_C) involve hydrogen atoms of methyl groups the orientation of which was refined with AFIX 137. It can be assumed that in case of such close approach the corresponding methyl groups adopt a slightly different orientation.

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.70 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H1A .. H19D .. 1.82 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H6A .. H16A .. 1.82 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H17A .. H20B .. 1.84 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8
Author Response: Concerns PLAT002, PLAT003, and PLAT301: For the disorder of the iridacyclopentane ring (Ir1, C16, C17, C18, C19) see PLAT413. For the splitted position pairs C17A / C17B and C18A / C18B, the following restraints were applied during least-squares refinement: delu 0.001 0.001 C16a C17a C18a C19a // delu 0.001 0.001 C16b C17b C18b C19b // exyz c16A c16B // eadp c16A c16B // exyz c19A c19B // eadp c19A c19B // eadp c18A c18B // sadi .0001 c16a c17a c17a c18a c18a c19a c16b c17b c17b c18b c18b c19b
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          8      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         13 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         25      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          2      

0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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