Acta Cryst. (2006). E62, m3462-m3464  [ doi:10.1107/S1600536806048318 ]

Triaquabis[bis(3,5-dimethyl-1,2,4-triazol-1-yl)methane-N⁴]copper(II) bis(perchlorate)

Q. Xiang, Y. Cheng, Y. Ling, L. Zhang and L.-Y. Shi

Online 24 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.042
• wR factor = 0.119
• Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT221_ALERT_4_B Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       4.41 Ratio

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         O3     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O4'     
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        O6'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O3'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O5'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         O6     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      44.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O6     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O6'     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O6'    ..  C5      ..       2.96 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      36.40 Deg. 
              O3   -CL1  -O3'     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.30 Deg. 
              O5   -CL1  -O5'     1.555   1.555   1.555                        
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.03      

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           25.02
           From the CIF: _reflns_number_total               2815
           Count of symmetry unique reflns         1737
           Completeness (_total/calc)            162.06%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1078
           Fraction of Friedel pairs measured     0.621
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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