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Acta Cryst. (2013). E69, m47-m48
[ doi:10.1107/S160053681204901X ]

A dimer of bis(N-heterocyclic carbene)rhodium(I) centres spanned by a dibenzo-18-crown-6 bridge from synchrotron radiation

S. Shrestha, M. Bhadbhade, C. Gimbert-Suriñach and S. B. Colbran


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checkCIF/PLATON results

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Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.938
Author Response: The alert arises because of the one circle goniometer geometry (Phi scans) at the synchrotron beam line (see: http://www.synchrotron.org.au/index.php/aussyncbeamlines/macromolecular- crystallography/protein-micro-crystal-and-small-molecule-x-ray-diffraction).

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.1 Ratio PLAT231_ALERT_4_B Hirshfeld Test (Solvent) P1C -- F31C .. 10.0 su PLAT415_ALERT_2_B Short Inter D-H..H-X H4A2 .. H1MB .. 1.98 Ang. PLAT420_ALERT_2_B D-H Without Acceptor *O1W - *H1WB ... ? PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.595 751 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 9
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 15.02 Cell volume su given = 12.00 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 11473 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 12225 Completeness (_total/calc) 93.85% PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 3 PLAT213_ALERT_2_C Atom C7C has ADP max/min Ratio ..... 3.1 prola PLAT231_ALERT_4_C Hirshfeld Test (Solvent) P1B -- F23B .. 6.1 su PLAT234_ALERT_4_C Large Hirshfeld Difference P1B -- F21B .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference P1B -- F31B .. 0.17 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3E PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4E PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7E PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8E PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1B PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.9 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C3E - C4E ... 1.41 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H3E1 .. H4E2 .. 1.99 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H3E2 .. H4E1 .. 1.99 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT974_ALERT_2_C Large Calcd. Negative Residual Density on Rh1 -1.20 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.69A from O1W . 0.57 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.68A from O1W . 0.52 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.53A from O2W . 0.49 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.49A from O1W . 0.46 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.69A from N1BN . -0.57 eA-3
Alert level G ABSMU01_ALERT_1_G Calculation of _exptl_absorpt_correction_mu not performed for this radiation type. PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 36 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 36 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... m PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. C2/m PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 3 Units PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 4 PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C2CN PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 56 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 54 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 270 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 78 Perc. PLAT984_ALERT_1_G The Rh-f'= -1.118 Deviates from the B&C-Value -1.096
1 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 29 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 26 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 138 hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaene-\ If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C PUBL023_ALERT_1_A There is a mismatched ^ on line 308 Hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaene- If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
2 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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