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Structure factors have been supplied for datablock(s) KL_05_019

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

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Structure factor report

Datablock: KL_05_019

Bond precision: C-C = 0.0421 A Wavelength=0.71073

`Cell:`	`a=35.375(3)`	`b=35.375(3)`	`c=59.078(7)`
	`alpha=90`	`beta=90`	`gamma=120`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`64025(13)`	`64025(13)`
`Space group`	`R -3`	`R -3 :H`
`Hall group`	`-R 3`	`-R 3`
`Moiety formula`	`2(C234 H144 Cu12 N24 O96), 3(C16 H11 N) [+ solvent]`	`2(C234 H144 Cu12 N24 O96), 3(C16 H11 N)`
`Sum formula`	`C516 H321 Cu24 N51 O192 [+ solvent]`	`C516 H321 Cu24 N51 O192`
`Mr`	`11832.43`	`11832.18`
`Dx,g cm-3`	`0.921`	`0.921`
`Z`	`3`	`3`
`Mu (mm-1)`	`0.645`	`0.645`
`F000`	`18018.0`	`18018.0`
`F000'`	`18049.98`
`h,k,lmax`	`29,29,49`	`28,28,42`
`Nref`	`8584`	`4829`
`Tmin,Tmax`	`0.891,0.914`	`0.535,0.745`
`Tmin'`	`0.891`

Correction method= # Reported T Limits: Tmin=0.535 Tmax=0.745 AbsCorr = MULTI-SCAN

Data completeness= 0.563 Theta(max)= 17.181

R(reflections)= 0.2126( 3036) wR2(reflections)= 0.4386( 4829)

S = 1.411 Npar= 1180

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
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4156
PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.42 Ang-1 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low .      0.563 Why?  
PLAT082_ALERT_2_A High R1 Value ..................................       0.21 Report
PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       4.09 Note  
Alert level B
PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ...................       0.44 Report
PLAT242_ALERT_2_B Low   MainResAtom  Ueq as Compared to Neighbours         N4 Check 
PLAT260_ALERT_2_B Large Average Ueq of Residue Including       N11      0.567 Check 
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.04208 Ang.  
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C17      - C18      .       1.58 Ang.  
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O18      --H18A     .     Please Check 
And 3 other PLAT420 Alerts
More ...PLAT420_ALERT_2_B D-H Bond Without Acceptor  O18      --H18B     .     Please Check 
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O19      --H19A     .     Please Check 
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O19      --H19B     .     Please Check 
PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L=    0.416       3490 Report
                0  3  0,  -1  5  0,  -5  7  0,  -4  8  0,  -1  8  0, -10 11  0, 
              -20 22  0,  -2 22  0, -22 23  0, -19 23  0,  -4 23  0,  -1 23  0, 
              -18 24  0, -15 24  0,  -3 24  0,   0 24  0, -23 25  0, -17 25  0, 
              -14 25  0, -11 25  0,  -5 25  0,  -2 25  0, -22 26  0, -19 26  0, 
              -13 26  0,  -4 26  0, -21 27  0, -18 27  0, -15 27  0, -12 27  0, 
                   ( 3460 More NOT listed: see .ckf listing file)               
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.147
PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than  0.12      0.147 Report
PLAT160_ALERT_4_C max(sig)/min(sig) ratio x,y,z > 3 for N1              13.75 Check 
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        4.1 Ratio 
PLAT220_ALERT_2_C NonSolvent   Resd 2  O   Ueq(max)/Ueq(min) Range        3.3 Ratio 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C46 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N3 Check 
And 4 other PLAT242 Alerts
More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N2 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N8 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N9 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        N10 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.143 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu3      0.210 Check 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O21 Check 
And 3 other PLAT309 Alerts
More ...PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O22 Check 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O27 Check 
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O28 Check 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C41      - C42      .       1.56 Ang.  
PLAT372_ALERT_2_C Short  C(sp)-C(sp)   Bond  C8       - C16      .       1.08 Ang.  
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H14      ..H54B     .       2.09 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N11      --H11A     .     Please Check 
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N11      --H11B     .     Please Check 
PLAT722_ALERT_1_C Angle   Calc      122(9), Rep      120.00 Dev...       2.00 Degree
              C86     -C87     -C88        1_555  1_555  1_555     #  390 Check 
PLAT722_ALERT_1_C Angle   Calc      118(9), Rep      120.00 Dev...       2.00 Degree
              C89     -C88     -C87        1_555  1_555  1_555     #  393 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      7.940 Check 
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          6 Check 
                0  2  1, -11  9  1,  -5  4  3, -11  9  4,  -3  6 12,   0  4 14, 
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  1.09Ang From O13     .      -0.55 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H50E      .      -0.33 eA-3  
And 3 other PLAT977 Alerts
More ...PLAT977_ALERT_2_C Check Negative Difference Density on H54A      .      -0.46 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H54B      .      -0.50 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H76       .      -0.32 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        139 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        143 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
              H18A    H18B    H19A    H19B    H11A    H11B                      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    9999.00 Why ? 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N2               7.16 Check 
And 36 other PLAT160 Alerts
More ...PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O21              7.27 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O22              6.67 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N3               6.36 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N4               7.00 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C55              8.00 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C56              8.89 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C57              8.75 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C58              7.78 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C59              7.27 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C60              7.78 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C61              7.27 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C62              7.00 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C63              7.27 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C64              6.36 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C65              8.75 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C66             10.00 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O27              3.58 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O28              3.34 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N9               4.55 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O30              3.33 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N10              7.59 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O32              5.01 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C67              4.18 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C68              4.55 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C69              4.55 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C70              4.18 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C71              4.55 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C72              3.85 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C73              4.55 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C74              4.18 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C75              3.58 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C76              4.77 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C77              4.77 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C78              4.77 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C79              3.33 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C84              3.75 Check 
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          9 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records         12 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records         14 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          5 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              N7      N7B     C49     C49B    C50     C50B    C51     C51B      
              H49     H49B    H50A    H50B    H50C    H50D    H50E    H50F      
              H51A    H51B    H51C    H51D    H51E    H51F    N11     C79       
              C80     C81     C82     C83     C84     C85     C86     C87       
              C88     C89     C90     C91     C92     C93     C94     H11A      
              H11B    H80     H82     H87     H88     H89     H91     H92       
              H93     H94                                                       
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)         7% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note  
PLAT343_ALERT_2_G Unusual sp?      Angle Range in Main Residue for        C32 Check 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4       - C8       .       1.46 Ang.  
And 2 other PLAT371 Alerts
More ...PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C13      - C16      .       1.46 Ang.  
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C36      - C40      .       1.46 Ang.  
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C50 Check 
And 5 other PLAT380 Alerts
More ...PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....       C50B Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C51 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....       C51B Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C53 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C54 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O6       ..C88      .       2.97 Ang.  
                                                 1-x,1-y,-z  =     10_665 Check 
And 6 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  O23      ..C86      .       2.75 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O23      ..C87      .       2.96 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O23      ..C85      .       3.01 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O24      ..C89      .       2.85 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O24      ..C88      .       2.85 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O26      ..C54      .       2.99 Ang.  
                                       4/3-y,2/3+x-y,-1/3+z  =      8_654 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O29      ..C50B     .       2.59 Ang.  
                                        2/3-x+y,4/3-x,1/3+z  =      6_565 Check 
And 15 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  N3       ..C89      .       2.94 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  N3       ..C88      .       3.02 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  N3       ..C90      .       3.02 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C29      ..C49      .       3.06 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C56      ..C94      .       3.11 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C57      ..C94      .       3.08 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C60      ..C93      .       2.94 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C61      ..C93      .       2.84 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C61      ..C90      .       2.97 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C61      ..C89      .       3.08 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C62      ..C90      .       2.81 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C62      ..C93      .       3.08 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C62      ..C89      .       3.16 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C62      ..C85      .       3.16 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C64      ..C80      .       3.09 Ang.  
                                                 1-x,1-y,-z  =     10_665 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT721_ALERT_1_G Bond    Calc     0.92000, Rep     0.95000 Dev...       0.03 Ang.  
              C88      -H88             1_555   1_555 ........     #  223 Check 
PLAT721_ALERT_1_G Bond    Calc     0.93000, Rep     0.95000 Dev...       0.02 Ang.  
              C91      -H91             1_555   1_555 ........     #  228 Check 
PLAT722_ALERT_1_G Angle   Calc      111.00, Rep      109.50 Dev...       1.50 Degree
              N7      -C51     -H51B       1_555  1_555  1_555     #  172 Check 
And 4 other PLAT722 Alerts
More ...PLAT722_ALERT_1_G Angle   Calc      108.00, Rep      109.50 Dev...       1.50 Degree
              H51A    -C51     -H51C       1_555  1_555  1_555     #  175 Check 
PLAT722_ALERT_1_G Angle   Calc      118.00, Rep      120.00 Dev...       2.00 Degree
              C86     -C87     -H87        1_555  1_555  1_555     #  391 Check 
PLAT722_ALERT_1_G Angle   Calc      122.00, Rep      120.00 Dev...       2.00 Degree
              C89     -C88     -H88        1_555  1_555  1_555     #  394 Check 
PLAT722_ALERT_1_G Angle   Calc      118.00, Rep      120.10 Dev...       2.10 Degree
              C91     -C92     -H92        1_555  1_555  1_555     #  407 Check 
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         28 Check 
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       2384 Note  
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still       100% Note  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.37 Note  
               -1  2  0,  -1  1  1,   0  1  2,   0  0  3,                       
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note  
                1  3  4,                                                        
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         50 Note  
               -3  4  2,   1  5  2,  -7  4  4,  -3  3 12,  -1  8  0,  -1  5  0, 
               -8  5  2,  -4  8  6,  -7  9  8,   0  9  3,   3  3  6,  -5  4  6, 
               -6  9  3,   1  6  4,  -5  7  0,   2  4 10,  -2  5  8,  -6  4  2, 
              -10  8  6,   1  5  8,   0  0  6,   1  9  4,   3  6  6,  -3  7  8, 
               -1  6  2,  -3  5  4,  -5  3 10,  -3  2  4, -10 11  0,  -7  4 10, 
                2 10 10,  -4  8  0,   1  3  4,  -2  8  8,   0  0 18,   0  3  0, 
               -2  6  4,   0  3 12, -14  9 10,   0  1  8,  -2 17  8, -10  8  3, 
                3  5  1,  -2  8  2,   3  4  8,  -1 10  4,  -2  2  2,  -2  5  2, 
               -7 10  1,  -5  5  2,                                             
PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax  Differ          7 Units 
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax  Differ          7 Units 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      8.149 Note  
              Predicted wR2: Based on SigI**2  5.38 or SHELX Weight 31.09 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info  
   5 ALERT level A = Most likely a serious problem - resolve or explain
  10 ALERT level B = A potentially serious problem, consider carefully
  31 ALERT level C = Check. Ensure it is not caused by an omission or oversight
 111 ALERT level G = General information/check it is not something unexpected

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

Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

Validation response form

Please find below a validation response form (VRF) that can be filled in and pasted into your CIF.

# start Validation Reply Form
_vrf_THETM01_KL_05_019
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...
;
_vrf_PLAT023_KL_05_019
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.42 Ang-1 
RESPONSE: ...
;
_vrf_PLAT029_KL_05_019
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.563 Why?  
RESPONSE: ...
;
_vrf_PLAT082_KL_05_019
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: ...
;
_vrf_PLAT088_KL_05_019
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.09 Note  
RESPONSE: ...
;
# end Validation Reply Form

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 23/04/2026; check.def file version of 30/03/2026

Datablock KL_05_019 - ellipsoid plot

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