checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2008src0009

Bond precision: C-C = 0.0056 A Wavelength=0.71073

`Cell:`	`a=18.3051(5)`	`b=8.1390(1)`	`c=39.2691(9)`
	`alpha=90`	`beta=101.662(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`5729.7(2)`	`5729.7(2)`
`Space group`	`P 21/n`	`P2(1)n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C5 H13 Cl3 N5 O P3`	`?`
`Sum formula`	`C5 H13 Cl3 N5 O P3`	`C5 H13 Cl3 N5 O P3`
`Mr`	`358.46`	`358.46`
`Dx,g cm-3`	`1.662`	`1.662`
`Z`	`16`	`16`
`Mu (mm-1)`	`0.966`	`0.966`
`F000`	`2912.0`	`2912.0`
`F000'`	`2924.46`
`h,k,lmax`	`23,10,51`	`23,10,50`
`Nref`	`13163`	`11550`
`Tmin,Tmax`	`0.793,0.953`	`0.774,0.953`
`Tmin'`	`0.763`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.877 Theta(max)= 27.500

R(reflections)= 0.0542( 7530) wR2(reflections)= 0.1337( 11550)

S = 1.076 Npar= 649

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
SYMMG01_ALERT_1_A          Unrecognised _symmetry_space_group_name_H-M
            International Tables space group number is not in the CIF
           From the CIF: _symmetry_space_group_name_H-M      P2(1)n
           Int. Tables space group number for P2(1)n is   0
SYMMG02_ALERT_1_A        Supplied _symmetry_space_group_name_H-M not recognised
           From the CIF: _symmetry_equiv_pos_as_xyz
                                             x, y, z
                                             -x+1/2, y+1/2, -z+1/2
                                             -x, -y, -z
                                             x-1/2, -y-1/2, z-1/2
           These symops generate the Hall space group symbol   -p_2yn
            which is equivalent to the H-M space group symbol  p_21/n
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.88      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.12 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
PLAT129_ALERT_4_A Unusual Space-group Specified ..................       P21N     
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total              11550
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        13163
           Completeness (_total/calc)             87.75%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.88      
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.10 Ratio
PLAT245_ALERT_2_C U(iso) H14N    Smaller than U(eq) N14     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H19N    Smaller than U(eq) N19     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H20N    Smaller than U(eq) N20     by ...       0.01 AngSq
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N4     -   H4N    ...       0.76 Ang. 
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N5     -   H5N    ...       0.76 Ang. 
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N10    -   H10N   ...       0.73 Ang. 
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N20    -   H20N   ...       0.76 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4N    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N14    -   H14N   ...          ?      
PLAT120_ALERT_1_C Reported SPGR P21n    Inconsistent with Explicit      P21/n      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C5 H13 Cl3 N5 O P3                                               
Alert level G
PLAT793_ALERT_4_G Check the Absolute Configuration of P1     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of P2     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of P4     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of P5     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of P7     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of P8     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of P10    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of P11    .....          R      
   6 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
  11 ALERT type 3 Indicator that the structure quality may be low
  10 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 29/04/2008; check.def file version of 22/04/2008

Datablock 2008src0009 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry