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# checkCIF/PLATON (full publication check)

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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