(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m1539-m1541 [ doi:10.1107/S1600536804023104 ]

Bis(tetraphenylphosphonium) bis(tetraselenomolybdato)palladate(II)

Z. J. Shiffler, S. M. Baldwin, J. M. Keane, B. L. Belz, M. L. Barr, E. R. Slavin, M. E. Kastner and C. H. Mahler

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.013 Å
R factor = 0.053
wR factor = 0.152
Data-to-parameter ratio = 20.6

checkCIF/PLATON results

No syntax errors found



Alert level A
REFI017_ALERT_1_A  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02
REFI018_ALERT_1_A  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       
PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given .          ?
PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?
PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?
PLAT095_ALERT_1_A No Residual Density Maximum Given ..............          ?
PLAT096_ALERT_1_A No Residual Density Minimum Given ..............          ?

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C11     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        Se1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         Pd     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               5698
           From the CIF: _diffrn_reflns_limit_ max hkl    1.   14.   16.
           From the CIF: _diffrn_reflns_limit_ min hkl  -12.  -14.  -16.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   12.   16.   16.
           Calculated minimum hkl  -12.  -16.  -16.

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

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