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Acta Cryst. (2014). E70, o19  [ doi:10.1107/S1600536813032650 ]

5-(3,5-Di­fluoro­phen­yl)-1-(4-fluoro­phen­yl)-3-tri­fluoro­methyl-1H-pyrazole

K. E. Manoj Kumar, P. A. Suchetan, B. S. Palakshamurthy, S. Madan Kumar, N. K. Lokanath and S. Sreenivasa


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Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.933
Author Response: Crystals were weakly diffracting and this is reflected in the low fraction of measured reflections. Although recrystallization and data collection for different crystals was attempted repeatedly, but this structure represents the best of the all.

Alert level B PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.587 157
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5868 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 81 % PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 1
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 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 3 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 7 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
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Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: SS and KEM synthesized and characterized the compound. SMK and NKL collected the crystal data. PAS and BSP solved and analyzed the data.

1 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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