Davemaoite Elasticity Reveals Slab-induced Heterogeneity in the Mantle Transition Zone

checkCIF/PLATON report Structure factors have been supplied for datablock(s) 20230824_nonumber_0m_a 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. No syntax errors found. CIF dictionary Interpreting this report Datablock: 20230824_nonumber_0m_a Bond precision: = 0.0000 A Wavelength=0.56086 Cell: a=7.3785(4) b=7.3785(4) c=7.3785(4) alpha=90 beta=90 gamma=90 Temperature: 302 K Calculated Reported Volume 401.70(7) 401.70(7) Space group F m -3 c F m -3 c Hall group -F 4c 2 3 -F 4c 2 3 Moiety formula O24 Si4.56 Ti3.44, 8(Ca) Ca O3 Si0.57 Ti0.43 Sum formula Ca8 O24 Si4.56 Ti3.44 Ca O3 Si0.57 Ti0.43 Mr 997.44 124.69 Dx,g cm-3 4.123 4.123 Z 1 8 Mu (mm-1) 2.395 2.367 F000 491.5 492.0 F000’ 493.88 h,k,lmax 12,12,12 11,12,12 Nref 53 51 Tmin,Tmax 0.893,0.910 Tmin’ 0.888 Correction method= Not given Data completeness= 0.962 Theta(max)= 27.540 R(reflections)= 0.0470( 36) wR2(reflections)= 0.0906( 51) S = 1.294 Npar= 5 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 C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 2.395 Value of mu given = 2.367 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check Calc: Ca8 O24 Si4.56 Ti3.44 Rep.: Ca O3 Si0.57 Ti0.43 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check Calc: O24 Si4.56 Ti3.44, 8(Ca) Rep.: Ca O3 Si0.57 Ti0.43 PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT077_ALERT_4_C Unit-Cell Contains Non-integer Number of Atoms . Please Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of O003 Check PLAT767_ALERT_4_C INS Embedded LIST 6 Instruction Should be LIST 4 Please Check PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -40.780 Report PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report 1 3 5, 1 5 7, Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT019_ALERT_1_G _diffrn_measured_fraction_theta_full/*_max < 1.0 0.949 Report PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.125 Check PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 30.05 Why ? PLAT168_ALERT_4_G The CIF-Embedded .res File Contains EXYZ Records 1 Report PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 1 Report PLAT300_ALERT_4_G Atom Site Occupancy of Ti02 Constrained at 0.4301 Check PLAT300_ALERT_4_G Atom Site Occupancy of Si02 Constrained at 0.57 Check PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 86% Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 Note Ca01 Si02 Ti02 O003 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT883_ALERT_1_G Absent Datum for _atom_sites_solution_primary .. Please Do ! PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 2 Note 1 3 5, 1 5 7, PLAT969_ALERT_5_G The ’Henn et al.’ R-Factor-gap value ........... 5.598 Note Predicted wR2: Based on SigI**2 1.62 or SHELX Weight 7.00 PLAT982_ALERT_1_G The Ca-f’= 0.1624 Deviates from IT-Value = 0.1611 Check PLAT982_ALERT_1_G The Ti-f’= 0.2074 Deviates from IT-Value = 0.2060 Check PLAT983_ALERT_1_G The Ca-f"= 0.1939 Deviates from IT-Value = 0.1926 Check PLAT983_ALERT_1_G The Ti-f"= 0.2846 Deviates from IT-Value = 0.2830 Check 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check It is advisable to 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. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. PLATON version of 26/09/2025; check.def file version of 20/09/2025 duplicate check No duplication found Datablock 20230824_nonumber_0m_a - ellipsoid plot