Acta Cryst. (2005). E61, m1774-m1776  [ doi:10.1107/S1600536805025456 ]

Bis[hydrotris(1-pyrazolyl)borato-³N,N',N'']iron(III) tetrachloroferrate(III) acetonitrile solvate

C.-G. Hong, A.-J. Zhou and M.-L. Tong

Online 12 August 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• R factor = 0.047
• wR factor = 0.127
• Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               5080
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5355
           Completeness (_total/calc)             94.86%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C19     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Fe2     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  CL1     ..       2.87 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17    ..  CL2     ..       3.15 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  CL3     ..       2.99 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  CL3     ..       3.10 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  CL4     ..       3.08 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20C   ..  CL4     ..       2.95 Ang.  

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   9 ALERT type 4 Improvement, methodology, query or suggestion

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