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Acta Cryst. (2012). E68, o97-o98  [ doi:10.1107/S1600536811051567 ]

6,12,18,24-Tetramethoxy-4,10,16,22-tetrakis[(methoxycarbonyl)methoxy]-2,8,14,20-tetrakis(2-phenylethyl)resorcin[4]arene

P. B. Pansuriya, H. B. Friedrich and G. E. M. Maguire

Online 10 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.3 Ratio PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.9 Ratio PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.6 Ratio PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 5.5 Ratio PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.7 Ratio PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.6 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Uiso(max)/Uiso(min) .. 7.4 Ratio PLAT728_ALERT_1_B D-H..A Calc 144.00, Rep 141.00 Dev... 3.00 Deg. C56C -H56H -O7B 1.555 1.555 2.747 # 1248
Alert level C PLAT213_ALERT_2_C Atom C53B has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom C74C has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom C53D has ADP max/min Ratio ..... 3.2 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.4 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 6.8 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.9 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C62A -- C63A .. 6.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O10B -- C54B .. 6.0 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C66C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C74C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C61D PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C74D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C55A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O9B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O12B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C43B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O14C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C55C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C67C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C55D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C59D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C71D PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0058 Ang PLAT413_ALERT_2_C Short Inter XH3 .. XHn H21C .. H65L .. 2.14 Ang. PLAT707_ALERT_1_C D...A Calc 3.261(9), Rep 3.251(8), Dev.. 1.11 Sigma C56D -O15A 1.555 2.757 # 720 PLAT726_ALERT_2_C H...A Calc 2.53000, Rep 2.55000 Dev... 0.02 Ang. H56H -O7B 1.555 2.747 # 720 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 64 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
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 28.34 From the CIF: _reflns_number_total 33391 Count of symmetry unique reflns 33465 Completeness (_total/calc) 99.78% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT791_ALERT_4_G Note: The Model has Chirality at C7A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C7B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C7C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C7D (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C14C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C14D (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C21A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C21B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C21C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C21D (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C28A (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C28B (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C28C (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C28D (Verify) R PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found ?
0 ALERT level A = Most likely a serious problem - resolve or explain 8 ALERT level B = A potentially serious problem, consider carefully 33 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 30 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 18 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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