Acta Cryst. (2006). E62, m608-m610  [ doi:10.1107/S1600536806006131 ]

Bis(ethylenediamine-²N,N')(2-oxido-5-sulfonatobenzoato-²O¹,O²)chromium(III) dihydrate

B. Liu, Z.-J. Wang, S.-P. Huang and B.-S. Yang

Online 24 February 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.009 Å
• R factor = 0.087
• wR factor = 0.152
• Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O8     -   H23    ...          ?       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H5     ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13    ..  S2      ..       2.98 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  S2      ..       2.98 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21    ..  S2      ..       2.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported N2     ..  S2      ..       3.87 Ang.  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C11 H23 Cr1 N4 O8 S1
            Atom count from _chemical_formula_moiety:C11 H27 Cr1 N4 O10 S1

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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