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Acta Cryst. (2012). E68, m64  [ doi:10.1107/S1600536811053773 ]

{(1R,2R)-N,N'-Bis[2-(N-methylanilino)benzylidene]cyclohexane-1,2-diamine-[kappa]2N,N'}dichloridoiron(II)

Y. Zhang, Q. Wu and Y. Mu

Online 17 December 2011


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Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C17 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C24 -- C25 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 -- C29 .. 5.5 su PLAT413_ALERT_2_C Short Inter XH3 .. XHn H20B .. H34B .. 2.13 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 32 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 5 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
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 27.48 From the CIF: _reflns_number_total 8057 Count of symmetry unique reflns 4524 Completeness (_total/calc) 178.09% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3533 Fraction of Friedel pairs measured 0.781 Are heavy atom types Z>Si present yes PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- Cl2 .. 5.3 su PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C34 PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 281 A   3 PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed ! PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 0 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 4 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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