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Acta Cryst. (2005). E61, o2525-o2527  [ doi:10.1107/S1600536805021859 ]

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

M. Odabasoglu, O. Büyükgüngör and Ç. Albayrak

Online 13 July 2005


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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for Cl1 - P1 .. 7.89 su PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 12
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.390 From the CIF: _refine_ls_abs_structure_Flack_su 0.160 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.39 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - P1 .. 6.32 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT732_ALERT_1_C Angle Calc 96.8(3), Rep 96.81(8) ...... 3.75 su-Rat O2 -P1 -O1 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 114.40(10), Rep 114.41(4) ...... 2.50 su-Rat CL1 -P1 -S1 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 4235 Count of symmetry unique reflns 2216 Completeness (_total/calc) 191.11% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2019 Fraction of Friedel pairs measured 0.911 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

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