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Acta Cryst. (2013). E69, m320-m321
[ doi:10.1107/S1600536813012312 ]

catena-Poly[[[diaquabis(selenocyanato-[kappa]N)iron(II)]-[mu]-1,2-bis(pyridin-4-yl)ethane-[kappa]2N:N'] 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]

S. Wöhlert, I. Jess and C. Näther


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT927_ALERT_1_A Reported and Calculated wR2 Differ by ......... -0.2055
Author Response: The crystal is twinned by pseudo-merohedry (rotation around (1 0 0) and twinning was included in the refinement (Twin law -1 0 0, 0 -1 0, 1 0 1)

Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1O1 .. H2O2 .. 1.98 Ang. PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... -0.0346 PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -1.879
Alert level C PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 44 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 4 PLAT920_ALERT_1_C Theta(Max) in CIF and FCF Differ by ........... 0.12 Deg. PLAT924_ALERT_1_C The Reported and Calculated Rho(min) Differ by . 1.44 eA-3 PLAT925_ALERT_1_C The Reported and Calculated Rho(max) Differ by . 1.14 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.72 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.65 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.63 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.56 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.55 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.51 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.84 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.57 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O2 . -1.01 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 4 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 91
1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 15 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 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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