Acta Cryst. (2005). E61, m1398-m1400  [ doi:10.1107/S160053680501932X ]

(2-Methylpropane-1,2-diamine-²N,N')[tris(2-aminoethyl)amine-⁴N,N',N'',N''']nickel(II) diperchlorate

Y.-C. Lin, T.-H. Lu, C.-Y. Li, F.-L. Liao and C.-S. Chung

Online 24 June 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.008 Å
• Disorder in main residue
• R factor = 0.039
• wR factor = 0.116
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Ni     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         O5     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O6A     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O7A     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O4A     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O4B     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      23.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O7B     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT410_ALERT_2_C Short Intra H...H Contact  H4C    ..  H6BD    ..       1.96 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6A    ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6A    ..  O8      ..       2.65 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

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           28.30
           From the CIF: _reflns_number_total               4172
           Count of symmetry unique reflns         2584
           Completeness (_total/calc)            161.46%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1588
           Fraction of Friedel pairs measured     0.615
           Are heavy atom types Z>Si present        yes

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

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

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