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checkCIF/PLATON report

You have not supplied any structure factors. As a result the full set of tests cannot be run.

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

No syntax errors found. CIF dictionary Interpreting this report

Datablock: stepanovite_synthetic

Bond precision: C-C = 0.0080 A Wavelength=0.71073

Cell: a=9.887(13) b=9.887(13) c=37.03(5)alpha=90 beta=90 gamma=120

Temperature: 100 K

Calculated ReportedVolume 3135(11) 3135(9)Space group R 3 c R 3 c :h Hall group R 3 -2"c R 3 -2"c

Moiety formulaC6 Fe Na O12, H12 Mg O6,3(H2 O)

?

Sum formula C6 H18 Fe Mg Na O21 C6 H18 Fe Mg Na O21Mr 529.35 529.35Dx,g cm-3 1.682 1.682Z 6 6Mu (mm-1) 0.868 0.868F000 1626.0 1626.0F000’ 1629.76h,k,lmax 12,12,47 12,12,47Nref 1532[ 769] 1459 Tmin,Tmax 0.739,0.771 0.294,0.746Tmin’ 0.641

Correction method= # Reported T Limits: Tmin=0.294 Tmax=0.746AbsCorr = MULTI-SCAN

Data completeness= 1.90/0.95 Theta(max)= 26.981

R(reflections)= 0.0521( 1365) wR2(reflections)= 0.1369( 1459)

S = 1.063 Npar= 116

http://www.iucr.org/iucr-top/cif/cif_core/definitions/index.html

http://journals.iucr.org/services/cif/checking/checkcifreport.html

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 CRINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.137PLAT019_ALERT_1_C _diffrn_measured_fraction_theta_full/_max < 1.0 0.997 ReportPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 6.63 Note PLAT148_ALERT_3_C su on the a - Axis is (Too) Large ........ 0.013 Ang. PLAT148_ALERT_3_C su on the c - Axis is (Too) Large ........ 0.050 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0080 Ang.

Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.39 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 102 Check O1 -C1 -NA1 1.555 1.555 1.555 44.10 Deg.

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected

2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Datablock: stepanovite_natural



Temperature: 296 K

http://journals.iucr.org/services/cif/checking/RINTA_01.html

http://journals.iucr.org/services/cif/checking/PLAT019.html









Calculated ReportedVolume 3092.3(11) 3092.2(9)Space group R 3 c R 3 c :h Hall group R 3 -2"c R 3 -2"c

Moiety formulaC6 Fe Na O12, H9 Mg O6, 3(O)

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Sum formula C6 H9 Fe Mg Na O21C2 H6 Fe0.33 Mg0.33 Na0.33 O7

Mr 520.28 176.45Dx,g cm-3 1.676 1.706Z 6 18Mu (mm-1) 0.879 0.880F000 1572.0 1626.0F000’ 1575.76h,k,lmax 12,12,47 12,12,47Nref 1580[ 793] 1359 Tmin,TmaxTmin’ 0.641

Correction method= Not given



S = 1.197 Npar= 105


Alert level BPLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 9.07 Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... Ow1 Check PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0200 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact Ow1 .. O6 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact Ow1 .. O4 .. 2.77 Ang.

Alert level CCHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 18 From the CIF: _chemical_formula_weight 176.45 TEST: Calculate formula weight from _atom_site_* atom mass num sum O 16.00 7.00 111.99 C 12.01 2.00 24.02 Na 22.99 0.33 7.66 Mg 24.31 0.33 8.10 Fe 55.85 0.33 18.62






http://journals.iucr.org/services/cif/checking/CHEMW_03.html

H 1.01 3.00 3.02 Calculated formula weight 173.42CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. yellowishDIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 2.376 Test value = 1.950DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified.RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.293PLAT034_ALERT_1_C No Flack Parameter Given. Z > Si, NonCentro .... Please Do ! PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please CheckPLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please CheckPLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please CheckPLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please CheckPLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please CheckPLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.29 ReportPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.55 Note PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.32 ReportPLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 2.38 eA-3 PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O6 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 Note

Alert level GFORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C2 H6 Fe0.33 Mg0.33 Na0.33 O7 Atom count from the _atom_site data: C2 H3 Fe0.333333 Mg0.333333 NaCELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 18 From the CIF: _chemical_formula_sum C2 H6 Fe0.33 Mg0.33 Na0.33 O7 TEST: Compare cell contents of formula and atom_site data

atom Z*formula cif sites diff C 36.00 36.00 0.00 H 108.00 54.00 54.00 Fe 5.94 6.00 -0.06 Mg 5.94 6.00 -0.06 Na 5.94 6.00 -0.06 O 126.00 126.00 0.00PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 5 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.33 Ratio PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.16 ReportPLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 48.59 Why ? PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 ReportPLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.26 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 106 Check O6 -C1 -NA 1.555 1.555 1.555 42.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 112 Check O1 -C2 -NA 1.555 1.555 1.555 44.50 Deg. PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 4 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info

http://journals.iucr.org/services/cif/checking/CRYSC_01.html

http://journals.iucr.org/services/cif/checking/DIFMX_01.html

http://journals.iucr.org/services/cif/checking/DIFMX_02.html

http://journals.iucr.org/services/cif/checking/RFACR_01.html














http://journals.iucr.org/services/cif/checking/FORMU_01.html

http://journals.iucr.org/services/cif/checking/CELLZ_01.html

http://journals.iucr.org/services/cif/checking/CELLZ_01.html
















Datablock: zhemchuzhnikovite_60-40_synthetic



Temperature: 293 K

Calculated ReportedVolume 3113.9(10) 3113.8(9)Space group P 3 c 1 P 3 c 1 Hall group P 3 -2"c P 3 -2"c

Moiety formulaC6 Al0.60 Fe0.40 Na O12,H12 Mg O6, 3(H2 O)

?

Sum formulaC6 H18 Al0.60 Fe0.40 Mg Na O21

C6 H18 Al0.60 Fe0.40 Mg Na O21

Mr 512.03 512.03Dx,g cm-3 1.638 1.638Z 6 6Mu (mm-1) 0.497 0.000F000 1579.2 1579.0F000’ 1581.95h,k,lmax 21,21,16 21,21,16Nref 4550[ 2280] 4540 Tmin,Tmax 0.497,0.746Tmin’ 0.641




S = 1.100 Npar= 343


Alert level BPLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ..... 4.3 Ratio

Alert level CPLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. Please CheckPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 6.65 Note PLAT245_ALERT_2_C U(iso) H8 Smaller than U(eq) O14 by ... 0.016 AngSq PLAT245_ALERT_2_C U(iso) H4 Smaller than U(eq) O16 by ... 0.011 AngSq PLAT245_ALERT_2_C U(iso) H6 Smaller than U(eq) O17 by ... 0.022 AngSq PLAT354_ALERT_3_C Short O-H (X0.82,N0.98A) O15 - H5 .. 0.65 Ang. PLAT355_ALERT_3_C Long O-H (X0.82,N0.98A) O14 - H8 .. 1.01 Ang. PLAT355_ALERT_3_C Long O-H (X0.82,N0.98A) O16 - H4 .. 1.02 Ang. PLAT355_ALERT_3_C Long O-H (X0.82,N0.98A) O17 - H6 .. 1.02 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H11 .. H18 .. 2.12 Ang.

Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT111_ALERT_2_G ADDSYM Detects (Pseudo) Centre of Symmetry ..... 90 %Fit PLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... c/2 Check PLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... sub Check PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space group. P-3c1 Check PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O1 .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O1 .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O2 .. 6.3 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O7_b .. 5.3 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O8_b .. 5.7 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O12_c .. 6.3 su PLAT300_ALERT_4_G Atom Site Occupancy of <Fe1 is Constrained at 0.400 Check PLAT300_ALERT_4_G Atom Site Occupancy of >Al1 is Constrained at 0.600 Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 5 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.27 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 114 Check FE1 -O1 -AL1 1.555 1.555 1.555 5.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 118 Check O9 -C1 -NA1 1.555 1.555 1.555 44.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 138 Check AL1 -O2 -FE1 1.555 1.555 1.555 5.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 142 Check O10 -C2 -NA1 1.555 1.555 1.555 43.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 165 Check O3 -C4 -NA1 1.555 1.555 1.555 44.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 172 Check O4 -C5 -NA1 1.555 1.555 1.555 44.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 178 Check FE1 -O7 -AL1 3.675 1.555 3.675 6.10 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 181 Check AL1 -O8 -FE1 3.675 1.555 3.675 5.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 185 Check O5 -C8 -NA1 1.555 1.555 1.555 44.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 198 Check AL1 -O11 -FE1 2.655 1.555 2.655 6.10 Deg.







































PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 201 Check FE1 -O12 -AL1 2.655 1.555 2.655 5.30 Deg.



Datablock: zhemchuznikovite_76-24_synthetic



Temperature: 100 K

Calculated ReportedVolume 3059.8(3) 3059.8(3)Space group P 3 c 1 P 3 c 1 Hall group P 3 -2"c P 3 -2"c


?


C6 H18 Al0.24 Fe0.76 Mg Na O21

Mr 522.43 522.43Dx,g cm-3 1.701 1.705Z 6 6Mu (mm-1) 0.736 0.000F000 1607.3 1607.0F000’ 1610.63h,k,lmax 24,24,18 24,23,18Nref 6962[ 3487] 6458 Tmin,Tmax 0.697,0.746Tmin’ 0.641





S = 1.058 Npar= 273


Alert level BPLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.62 ReportPLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 96 %Fit PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... c/2 Check PLAT417_ALERT_2_B Short Inter D-H..H-D H21 .. H221 .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H31 .. H192 .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H52 .. H191 .. 2.07 Ang.

Alert level CSTRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.320 From the CIF: _refine_ls_abs_structure_Flack_su 0.030PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. Please CheckPLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0083 Ang.

Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 18 ReportPLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... sub Check PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 1 ReportPLAT300_ALERT_4_G Atom Site Occupancy of >Fe1 is Constrained at 0.760 Check PLAT300_ALERT_4_G Atom Site Occupancy of <Al1 is Constrained at 0.240 Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 4 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.16 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 116 Check O6 -C10 -NA1 2.655 1.555 2.655 42.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 136 Check O13 -C2 -NA1 1.555 1.555 4.565 43.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 172 Check O17 -C3 -NA1 1.555 1.555 1.555 42.20 Deg.



Datablock: zhemchuzhnikovite_natural








http://journals.iucr.org/services/cif/checking/STRVA_01.html















Temperature: 293 K

Calculated ReportedVolume 3097(3) 3097(3)Space group P 3 c 1 P 3 c 1 Hall group P 3 -2"c P 3 -2"c


?


C36 H108 Al4.10 Fe1.90 Mg6Na6 O126

Mr 509.58 3057.75Dx,g cm-3 1.639 1.639Z 6 1Mu (mm-1) 0.446 0.447F000 1572.6 1573.0F000’ 1575.18h,k,lmax 20,20,15 20,20,15Nref 3802[ 1906] 3278 Tmin,TmaxTmin’ 0.641

Correction method= Not given



S = 1.058 Npar= 327


Alert level BPLAT090_ALERT_3_B Poor Data / Parameter Ratio (Zmax > 18) ........ 5.83 Note PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 96 %Fit PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... c/2 Check PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Space group. P-3c1 Check PLAT230_ALERT_2_B Hirshfeld Test Diff for O7 -- C8 .. 11.7 su PLAT230_ALERT_2_B Hirshfeld Test Diff for O9 -- C1 .. 10.0 su PLAT230_ALERT_2_B Hirshfeld Test Diff for O10 -- C2 .. 12.0 su PLAT417_ALERT_2_B Short Inter D-H..H-D H14A .. H19A .. 1.84 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H17A .. H21A .. 2.04 Ang. PLAT936_ALERT_2_B The Embedded RES File Includes a DAMP Command .. 1000.0 Report

Alert level CCRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier.











http://journals.iucr.org/services/cif/checking/CRYSC_01.html

greenishSTRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.490 From the CIF: _refine_ls_abs_structure_Flack_su 0.080PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please CheckPLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please CheckPLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please CheckPLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please CheckPLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. Please CheckPLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.89 ReportPLAT230_ALERT_2_C Hirshfeld Test Diff for O3 -- C4 .. 6.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 -- C5 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O5 -- C8 .. 6.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C4 -- C5 .. 5.2 su PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O3 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O4 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O5 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O6 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O9 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O10 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Na1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C1 Check PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of Mg3 Check PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0070 Ang.

Alert level GFORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C36 H108 Al4.1 Fe1.9 Mg6 Na6 O Atom count from the _atom_site data: C36 H108 Al4.11 Fe1.89 Mg6 Na6PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 27 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 6.00 Ratio PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please CheckPLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... sub Check PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 1 ReportPLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 3 ReportPLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O2 .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O11_c .. 10.1 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O2 .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Al1 -- O11_c .. 10.1 su PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 2 Note PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.16 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 101 Check O9 -C1 -NA1 1.555 1.555 1.555 44.10 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 123 Check O10 -C2 -NA1 1.555 1.555 1.555 42.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 146 Check O3 -C4 -NA1 1.555 1.555 1.555 44.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 159 Check FE1 -O7 -AL1 3.675 1.555 3.675 0.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 162 Check FE1 -O8 -AL1 3.675 1.555 3.675 0.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 166 Check O5 -C8 -NA1 1.555 1.555 1.555 43.60 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 179 Check

http://journals.iucr.org/services/cif/checking/STRVA_01.html























http://journals.iucr.org/services/cif/checking/FORMU_01.html























FE1 -O11 -AL1 2.655 1.555 2.655 0.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 182 Check FE1 -O12 -AL1 2.655 1.555 2.655 0.00 Deg. PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 19 Note



It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.

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 CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal 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 toCIF submission.

PLATON version of 21/06/2015; check.def file version of 21/06/2015



http://journals.iucr.org/services/cif/checking/checkform.html

Datablock stepanovite_synthetic - ellipsoid plot

Datablock stepanovite_natural - ellipsoid plot

Datablock zhemchuzhnikovite_60-40_synthetic - ellipsoid plot

Datablock zhemchuznikovite_76-24_synthetic - ellipsoid plot

Datablock zhemchuzhnikovite_natural - ellipsoid plot

checkcif/platon report - science advances...checkcif/platon report you have not supplied any...

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