(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, m2505 [ doi:10.1107/S1600536807043346 ]

Bis(-{(1,3-phenylene)[tert-butyl(pyrazol-1-yl)borato][tert-butyl(dipyrazol-1-yl)borato]})dihydroxydiiron(II) tetrahydrofuran disolvate

F. Zhang, H.-W. Lerner and M. Bolte

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.010 Å
R factor = 0.062
wR factor = 0.155
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT411_ALERT_2_B Short Inter H...H Contact  H15    ..  H52A    ..       2.07 Ang. 
PLAT411_ALERT_2_B Short Inter H...H Contact  H34    ..  H53B    ..       2.09 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1     ...          ?      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        200 Ang. 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N31     ..       5.25 su   
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O51     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C53     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C54     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C52     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C55     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         10      
PLAT731_ALERT_1_C Bond    Calc     1.49(3), Rep    1.485(9) ......       3.33 su-Ra
              C52  -C53     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.49(3), Rep   1.491(10) ......       3.00 su-Ra
              C53  -C54     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.47(2), Rep    1.472(9) ......       2.22 su-Ra
              C54  -C55     1.555   1.555                                      

Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1         (9)       2.32      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

   4 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check