checkCIF/PLATON report

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 PLAT602_ALERT_2_A Solvent Accessible VOID(S) in Structure ........ ! Check

Alert level B SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a cubic cell Cell 11.1888 11.1888 29.4859 Angles 90.0000 90.0000 90.0000 PLAT049_ALERT_1_B Calculated Density Less Than 1.0 gcm-3 ......... 0.4749 Check PLAT111_ALERT_2_B ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem 4 100 %Fit

And 4 other PLAT112 Alerts

PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit

PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Space Group P4/mmm Check Check Model Parameter Symmmetry for Reflection Data Support

Alert level C CELLK01_ALERT_1_C Check that the cell measurement temperature is in Kelvin. Value of measurement temperature given = 5.000 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low . 0.970 Why? PLAT034_ALERT_1_C No Flack Parameter Given. Z > Si, NonCentro .... Please Do ! PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing .............. 0.00000 Ang. PLAT142_ALERT_4_C s.u. on b - Axis Small or Missing .............. 0.00000 Ang. PLAT143_ALERT_4_C s.u. on c - Axis Small or Missing .............. 0.00000 Ang. PLAT144_ALERT_4_C s.u. on alpha Small or Missing .............. 0.0000 Degree PLAT145_ALERT_4_C s.u. on beta Small or Missing .............. 0.0000 Degree PLAT146_ALERT_4_C s.u. on gamma Small or Missing .............. 0.0000 Degree PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do ! PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.0 Note

Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do ! PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with P1 Check PLAT110_ALERT_2_G ADDSYM Detects Potential Lattice Translation ... ? Check PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem C 100 %Fit

And 14 other PLAT112 Alerts

PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem sub 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem b/2 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 361 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem a/2 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 311 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 631 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 131 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 331 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 121 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 221 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 521 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 151 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 251 100 %Fit PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem 551 100 %Fit

PLAT721_ALERT_1_G Bond Calc 9.88409, Rep 2.00000 Dev... 7.88 Ang. MN1 -B1 1_555 1_555 ........ # 2 Check

And 3 other PLAT721 Alerts

PLAT721_ALERT_1_G Bond Calc 10.64960, Rep 2.00000 Dev... 8.65 Ang. MN1 -B2 1_555 1_555 ........ # 3 Check PLAT721_ALERT_1_G Bond Calc 1.96152, Rep 2.00000 Dev... 0.04 Ang. B6 -NI1 1_555 1_555 ........ # 5 Check PLAT721_ALERT_1_G Bond Calc 2.77582, Rep 2.80000 Dev... 0.02 Ang. MN7 -NI1 1_555 1_555 ........ # 6 Check

PLAT722_ALERT_1_G Angle Calc 15.07, Rep 26.50 Dev... 11.43 Degree B1 -MN1 -B2 1_555 1_555 1_555 # 1 Check PLAT722_ALERT_1_G Angle Calc 16.30, Rep 89.80 Dev... 73.50 Degree MN1 -B1 -MN2 1_555 1_555 1_555 # 2 Check PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check PLAT881_ALERT_1_G No Datum for _diffrn_reflns_av_R_equivalents ... Please Do ! PLAT882_ALERT_1_G No Datum for _diffrn_reflns_av_unetI/netI ...... Please Do ! PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary . Please Do ! PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ... Please Check

1 ALERT level A = Most likely a serious problem - resolve or explain 9 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 30 ALERT level G = General information/check it is not something unexpected 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 25 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

`Cell:`	`a=11.18878`	`b=11.18878`	`c=29.48594`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`5 K`

	`Calculated`	`Reported`
`Volume`	`3691.310`	`3691`
`Space group`	`P 1`	`P 1`
`Hall group`	`P 1`	`P 1`
`Moiety formula`	`B16 Mn15 Ni`	`?`
`Sum formula`	`B16 Mn15 Ni`	`Mn15B16Ni`
`Mr`	`1055.75`	`1055.70`
`Dx,g cm-3`	`0.475`	`0.000`
`Z`	`1`	`1`
`Mu (mm-1)`	`1.354`	`0.000`
`F000`	`483.0`	`0.0`
`F000'`	`488.41`
`h,k,lmax`
`Nref`
`Tmin,Tmax`
`Tmin'`