Acta Cryst. (2006). E62, m500-m501  [ doi:10.1107/S1600536806004466 ]

Chloro[(4R,9R,14R,19R)-24-chloro-2,21-dimethyl-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^4,9.0^14,19]hexacosa-1(26),2(3),20(21),22(23),24-pentaene](methoxo)manganese(II) chloride monohydrate

H.-Y. Tu, C.-J. Wang, X.-G. Meng and A.-D. Zhang

Online 15 February 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.045
• wR factor = 0.096
• Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.52 Ratio 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn1    -   N2      ..       5.18 su    
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  O1      ..       3.02 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  CL3     ..       2.87 Ang.  

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           27.00
           From the CIF: _reflns_number_total               6158
           Count of symmetry unique reflns         3520
           Completeness (_total/calc)            174.94%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2638
           Fraction of Friedel pairs measured     0.749
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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