(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, m387-m389 [ doi:10.1107/S1600536804004611 ]

rac-Bis[-N-salicylidene-N'-(-phenylsulfanylmethyl-2-oxidobenzyl)propylenediamine-N,N',O,O,O']nickel(II) dichloromethane solvate

A. Berkessel and M. Bolte

Online 20 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.014 Å
Disorder in solvent or counterion
R factor = 0.127
wR factor = 0.333
Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5315

Author Response: The crystal was just weakly diffracting. Nevertheless, the data-to-parameter ratio is almost ten (9.7). ratio os

PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      55.03 Deg.

Author Response: The crystal was just weakly diffracting. Nevertheless, the data-to-parameter ratio is almost ten (9.7).

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      55.03 Deg.

Author Response: The crystal was just weakly diffracting.Nevertheless, the data-to-parameter ratio is almost ten (9.7).

PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT057_ALERT_3_A Correction for Absorption Required   RT(exp) ...       1.48       

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5315
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.7109
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.127
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.333
PLAT082_ALERT_2_C High R1 Value ..................................       0.13       
PLAT084_ALERT_2_C High R2 Value ..................................       0.33       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.71       
PLAT221_ALERT_4_C Large Solvent/Anion Cl     Ueq(max)/Ueq(min) ...       3.07 Ratio 
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C1L     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      40.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl2    ..  C94     ..       3.20 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           55.03
           From the CIF: _reflns_number_total               2855
           From the CIF: _diffrn_reflns_limit_ max hkl   25.    2.   22.
           From the CIF: _diffrn_reflns_limit_ min hkl  -25.   -8.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   26.    8.   24.
           Calculated minimum hkl  -26.   -8.  -24.

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

   2 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
   9 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion