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Acta Cryst. (2005). E61, o2528-o2530  [ doi:10.1107/S1600536805021860 ]

O,O-Bis(2-tert-butyl-4-methoxyphenyl) chlorothiophosphonate

M. Odabasoglu, O. Büyükgüngör and C. Albayrak

Online 13 July 2005


Key indicators

checkCIF/PLATON results

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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for Cl1 - P1 .. 18.55 su PLAT230_ALERT_2_B Hirshfeld Test Diff for S1 - P1 .. 17.74 su
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.64 mm PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 - C8 .. 6.77 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 - C27 .. 5.42 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C27 - C29 .. 5.20 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C27 - C30 .. 5.22 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT732_ALERT_1_C Angle Calc 97.13(18), Rep 97.13(5) ...... 3.60 su-Rat O3 -P1 -O1 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 113.24(5), Rep 113.24(2) ...... 2.50 su-Rat S1 -P1 -CL1 1.555 1.555 1.555
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 26.00 From the CIF: _reflns_number_total 4630 Count of symmetry unique reflns 2327 Completeness (_total/calc) 198.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2303 Fraction of Friedel pairs measured 0.990 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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