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Acta Cryst. (2005). E61, o2376-o2378  [ doi:10.1107/S1600536805020398 ]

(S)-(+)-2-[2-(Biphenyl-2-yl)-1-methylethyl]-4,5-dihydro-1H-imidazolium hydrogen oxalate

M. Giannella, F. Gentili, B. Bruni, L. Messori and M. Di Vaira

Online 6 July 2005


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checkCIF/PLATON results

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Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 60.54 Deg.
Author Response: 'see _publ_section_exptl_refinement'

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5647 PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6]..... 60.54 Deg.
Alert level C PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.48 PLAT350_ALERT_3_C Short C-H Bond (0.96A) C18 - H182 ... 0.84 Ang. PLAT355_ALERT_3_C Long O-H Bond (0.82A) O1 - H1O ... 1.01 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C19 - C20 ... 1.53 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C18 H21 N2
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 60.54 From the CIF: _reflns_number_total 2761 Count of symmetry unique reflns 1497 Completeness (_total/calc) 184.44% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1264 Fraction of Friedel pairs measured 0.844 Are heavy atom types Z>Si present no
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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