[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1555
[ doi:10.1107/S1600536812047721 ]

Bis(1,10-phenanthroline-[kappa]2N,N')(sulfato-O)copper(II) propane-1,3-diol monosolvate

K.-L. Zhong


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 94 PerFi PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 46 Perc.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.560 From the CIF: _refine_ls_abs_structure_Flack_su 0.010 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.979 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0074 Ang PLAT414_ALERT_2_C Short Intra D-H..H-X H5B .. H25A .. 1.99 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 22
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 4049 Count of symmetry unique reflns 2825 Completeness (_total/calc) 143.33% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1224 Fraction of Friedel pairs measured 0.433 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group. C2/c PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C3 H8 O2 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.22 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 25 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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