checkCIF/PLATON report (basic structural check)

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

Datablock: 2002src584

Bond precision: C-C = 0.0120 A Wavelength=0.71069

`Cell:`	`a=10.0140(8)`	`b=12.399(1)`	`c=13.8330(14)`
	`alpha=110.048(3)`	`beta=92.914(4)`	`gamma=113.510(3)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1444.0(2)`	`1444.0(2)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P1`
`Moiety formula`	`C37 H27 N O4 P`	`C37 H27 N O4 P`
`Sum formula`	`C37 H27 N O4 P`	`C37 H27 N O4 P`
`Mr`	`580.57`	`580.57`
`Dx,g cm-3`	`1.335`	`1.335`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.139`	`0.139`
`F000`	`606.0`	`606.0`
`F000'`	`606.47`
`h,k,lmax`	`12,14,16`	`12,14,16`
`Nref`	`5325`	`5042`
`Tmin,Tmax`	`0.987,0.992`	`0.973,0.992`
`Tmin'`	`0.973`

Correction method= MULTI-SCAN

Data completeness= 0.947 Theta(max)= 25.440

R(reflections)= 0.1081( 2686) wR2(reflections)= 0.2989( 5042)

S = 1.031 Npar= 388

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
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C20     
PLAT412_ALERT_2_A Short Intra XH3 .. XHn     H33    ..  H37C    ..       1.59 Ang. 
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     --  C37     ..      12.58 su   
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O3     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C22     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C21     
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C32    -   C33    ...       1.59 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C20    ..  C22     ..       2.91 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C21    ..  C21     ..       2.99 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C21    ..  C22     ..       3.08 Ang. 
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.44
           From the CIF: _diffrn_reflns_theta_full          25.44
           From the CIF: _reflns_number_total               5042
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5325
           Completeness (_total/calc)             94.69%
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.108
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.299
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT084_ALERT_2_C High R2 Value ..................................       0.30      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.47      
PLAT213_ALERT_2_C Atom C20             has ADP max/min Ratio .....       3.10 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C33    --  C34     ..       6.21 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C27     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C32     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C34     
PLAT432_ALERT_2_C Short Inter X...Y Contact  C20    ..  C21     ..       3.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O3     --  C34     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C32    --  C33     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C34    --  C35     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C35    --  C36     ..       0.21 Ang. 
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.12      
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C31    -C36           0.32 Ang. 
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C29      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
   2 ALERT level A = In general: serious problem
  10 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  27 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   5 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 13/08/2009; check.def file version of 12/08/2009

Datablock 2002src584 - ellipsoid plot

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