Acta Cryst. (2009). E65, m274  [ doi:10.1107/S1600536809004437 ]

Bis(perchlorato-O)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-N)piperazine]cadmium(II)

G. A. Farnum and R. L. LaDuca

Online 13 February 2009

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.007 Å
• R factor = 0.041
• wR factor = 0.084
• Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Cl2     

Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O5     

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Cl3     

Alert level C
            Value of measurement temperature given =   173.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       3.10 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N7     

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N15     

PLAT410_ALERT_2_C Short Intra H...H Contact  H9B    ..  H12     ..       1.96 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H23A   ..  H27     ..       1.95 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H38B   ..  H42     ..       1.94 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H54A   ..  H57     ..       1.93 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N3     --  C9      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N10    --  C36     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C16    --  C17     ..       0.11  Ang.
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          2      
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          2      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.27
           From the CIF: _reflns_number_total              13967
           From the CIF: _diffrn_reflns_limit_ max hkl   44.   12.   30.
           From the CIF: _diffrn_reflns_limit_ min hkl  -44.  -12.  -30.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   46.   12.   32.
           Calculated minimum hkl  -46.  -12.  -32.
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           28.27
           From the CIF: _reflns_number_total              13967
           Count of symmetry unique reflns         7679
           Completeness (_total/calc)            181.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6288
           Fraction of Friedel pairs measured     0.819
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero .......      -0.04      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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