checkcif/platon report · 2018. 7. 4. · checkcif/platon report structure factors have been...

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) 1a, 1b, 2a1, 2a2, 2b, 3a

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: 1a

Bond precision: C-C = 0.0106 A Wavelength=0.71073

Cell: a=10.567(2) b=11.761(2) c=19.903(4)alpha=78.60(3) beta=81.96(3) gamma=74.41(3)

Temperature: 150 K

Calculated ReportedVolume 2325.6(9) 2325.6(8)Space group P -1 P-1 Hall group -P 1 -P 1

Moiety formula2(C40 H68 Cl N2 P2 Si Ti),C5 H12

C40 H69 Cl N2 P2 Si Ti,C2.5 H5

Sum formula C85 H148 Cl2 N4 P4 Si2 Ti2 C42.50 H74 Cl N2 P2 Si TiMr 1572.77 786.42Dx,g cm-3 1.123 1.123Z 1 2Mu (mm-1) 0.365 0.365F000 852.0 852.0F000’ 853.62h,k,lmax 13,14,24 13,14,24Nref 9132 9048 Tmin,Tmax 0.916,0.926Tmin’ 0.916

Correction method= Not given

Data completeness= 0.991 Theta(max)= 26.000

R(reflections)= 0.0822( 4496) wR2(reflections)= 0.2014( 9048)

S = 0.943 Npar= 459

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.

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

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

Alert level BPLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2 ReportPLAT242_ALERT_2_B Low ’MainMol’ Ueq as Compared to Neighbors of C7 Check PLAT242_ALERT_2_B Low ’MainMol’ Ueq as Compared to Neighbors of C37 Check PLAT412_ALERT_2_B Short Intra XH3 .. XHn H35A .. H40A .. 1.71 Ang.

Alert level CPLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.07 ReportPLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 5.5 Ratio PLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 6.4 Ratio PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of Si1 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C10 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C19 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C33 Check PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.01056 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H36C .. H39A .. 1.85 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H8B .. H29C .. 2.04 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H32C .. H45B .. 2.14 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 35.969 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.101 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.798 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 40 Report

Alert level GPLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 5 Note PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please CheckPLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT154_ALERT_1_G The s.u.’s on the Cell Angles are Equal ..(Note) 0.03 DegreePLAT300_ALERT_4_G Atom Site Occupancy of *C41 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *C42 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *C43 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *C44 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *C45 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H41A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H41B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H41C is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H42A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H42B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H43A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H43B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H44A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H44B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H45A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H45B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H45C is Constrained at 0.5 Check PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage = 100 Note PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 8.50) in Resd. # 2 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C25 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C29 Check PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 17 Check PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 8 Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 2 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 42 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density 1 Note

0 ALERT level A = Most likely a serious problem - resolve or explain 4 ALERT level B = A potentially serious problem, consider carefully

http://journals.iucr.org/services/cif/checking/PLAT201.html


















































15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 31 ALERT level G = General information/check it is not something unexpected

3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 23 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Datablock: 1b


Cell: a=10.4471(12) b=18.809(3) c=20.693(2)alpha=90 beta=95.655(9) gamma=90

Temperature: 120 K

Calculated ReportedVolume 4046.4(9) 4046.4(9)Space group P 21/n P 21/n Hall group -P 2yn -P 2yn Moiety formula C38 H64 Cl N2 P2 Si Ti C38 H64 Cl N2 P2 Si TiSum formula C38 H64 Cl N2 P2 Si Ti C38 H64 Cl N2 P2 Si TiMr 722.26 722.29Dx,g cm-3 1.186 1.186Z 4 4Mu (mm-1) 0.414 0.414F000 1556.0 1556.0F000’ 1559.20h,k,lmax 13,24,27 13,24,27Nref 9775 9588 Tmin,Tmax 0.913,0.921 0.899,0.964Tmin’ 0.913

Correction method= # Reported T Limits: Tmin=0.899 Tmax=0.964AbsCorr = INTEGRATION



S = 1.088 Npar= 435


Alert level B

PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min) 47 Note

Alert level CABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as integrationPLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 4.5 Ratio PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 138 ReportPLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check PLAT977_ALERT_2_C Check the Negative Difference Density on H25B -0.38 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H25C -0.44 eA-3

Alert level GPLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1 Note PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ti1 -- P1 .. 6.4 s.u. PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 9 Note PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C25 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C29 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density 2 Note

0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected


Datablock: 2a1



Temperature: 150 K


http://journals.iucr.org/services/cif/checking/ABSTY_02.html














Calculated ReportedVolume 3821.3(3) 3821.3(3)Space group P 21/c P 21/c Hall group -P 2ybc -P 2ybc Moiety formula C37 H59 Cl N2 P2 Ti C37 H59 Cl N2 P2 TiSum formula C37 H59 Cl N2 P2 Ti C37 H59 Cl N2 P2 TiMr 677.12 677.15Dx,g cm-3 1.177 1.177Z 4 4Mu (mm-1) 3.518 3.518F000 1456.0 1456.0F000’ 1463.51h,k,lmax 22,22,16 22,22,16Nref 8741 8705 Tmin,Tmax 0.477,0.478 0.473,0.525Tmin’ 0.361




S = 1.018 Npar= 388


Alert level CABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as integrationPLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.06 ReportPLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 4.1 Ratio PLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 4.7 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C30 -- C31 .. 6.3 s.u. PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C30 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C34 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 36 ReportPLAT977_ALERT_2_C Check the Negative Difference Density on H25A -0.36 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H25B -0.39 eA-3

Alert level GPLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ti1 -- Cl1 .. 8.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ti1 -- P1 .. 6.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ti1 -- P2 .. 6.0 s.u. PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C25 Check
















PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C29 Check PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 1 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density 6 Note



Datablock: 2a2



Temperature: 150 K

Calculated ReportedVolume 1837.6(7) 1837.7(6)Space group P -1 P-1 Hall group -P 1 -P 1 Moiety formula C37 H59 Cl N2 P2 Ti C37 H59 Cl N2 P2 TiSum formula C37 H59 Cl N2 P2 Ti C37 H59 Cl N2 P2 TiMr 677.12 677.15Dx,g cm-3 1.224 1.224Z 2 2Mu (mm-1) 0.420 0.420F000 728.0 728.0F000’ 729.44h,k,lmax 11,11,24 11,11,24Nref 6467 5655 Tmin,Tmax 0.900,0.916Tmin’ 0.900




S = 1.083 Npar= 408






Alert level APLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.874 Note

Alert level BPLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.01568 Ang. PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.595 811 ReportPLAT930_ALERT_2_B Check Twin Law ( 0 0 1)[-1-1 5] Estimated BASF 0.15

Alert level CRFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.110RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.285PLAT082_ALERT_2_C High R1 Value .................................. 0.11 ReportPLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.29 ReportPLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.17 ReportPLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 4.2 Ratio PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 12.061 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.823 Check

Alert level GPLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.10 ReportPLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 6.40 Why ? PLAT154_ALERT_1_G The s.u.’s on the Cell Angles are Equal ..(Note) 0.03 DegreePLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still 31 % PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 1 Note PLAT931_ALERT_5_G Found Twin Law ( 0 0 1)[ ] Estimated BASF 0.15 Check



Datablock: 2b






http://journals.iucr.org/services/cif/checking/RFACG_01.html

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

















Temperature: 150 K

Calculated ReportedVolume 3638.7(3) 3638.7(3)Space group P 21/n P 21/n Hall group -P 2yn -P 2yn Moiety formula C35 H55 Cl N2 P2 Ti C35 H55 Cl N2 P2 TiSum formula C35 H55 Cl N2 P2 Ti C35 H55 Cl N2 P2 TiMr 649.07 649.10Dx,g cm-3 1.185 1.185Z 4 4Mu (mm-1) 0.421 0.421F000 1392.0 1392.0F000’ 1394.86h,k,lmax 12,26,20 12,26,20Nref 6906 6850 Tmin,Tmax 0.912,0.919Tmin’ 0.912




S = 0.869 Npar= 374


Alert level CPLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.8 Ratio PLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 5.5 Ratio PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 9 ReportPLAT977_ALERT_2_C Check the Negative Difference Density on H25A -0.33 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H25B -0.33 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H25C -0.43 eA-3

Alert level GPLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1 Note PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C25 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C29 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 45 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density 5 Note















Datablock: 3a



Temperature: 120 K

Calculated ReportedVolume 6033.2(4) 6033.2(4)Space group P -1 P -1 Hall group -P 1 -P 1

Moiety formulaC40 H67 N2 P2 Si Ti, C16H32 Li O4

?

Sum formula C56 H99 Li N2 O4 P2 Si Ti C56 H99 Li N2 O4 P2 Si TiMr 1009.21 1009.24Dx,g cm-3 1.111 1.111Z 4 4Mu (mm-1) 0.256 0.256F000 2200.0 2200.0F000’ 2202.93h,k,lmax 22,24,27 22,24,27Nref 29137 28736 Tmin,Tmax 0.945,0.953 0.957,0.980Tmin’ 0.945




S = 1.049 Npar= 1195


Alert level BPLAT230_ALERT_2_B Hirshfeld Test Diff for C82 -- C83 .. 10.5 s.u. PLAT230_ALERT_2_B Hirshfeld Test Diff for C91 -- C92 .. 10.6 s.u. PLAT241_ALERT_2_B High ’MainMol’ Ueq as Compared to Neighbors of O8 Check PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min) 40 Note

Alert level CABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as integrationRFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.330PLAT019_ALERT_1_C _diffrn_measured_fraction_theta_full/*_max < 1.0 0.997 ReportPLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.33 ReportPLAT230_ALERT_2_C Hirshfeld Test Diff for C101 -- C102 .. 5.5 s.u. PLAT234_ALERT_4_C Large Hirshfeld Difference C86 -- C87 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C89 -- C90 .. 0.16 Ang. PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C82 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C86 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C89 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C92 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C102 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C106 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C108 Check PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C110 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of Si1 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C7 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of O3 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C91 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of O7 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C107 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C109 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C112 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of Li2 Check PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00922 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C106 - C107 .. 1.37 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C13 - C14 .. 1.35 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C53 - C54 .. 1.35 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H10H .. H31C .. 2.09 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H10L .. H53C .. 2.03 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H10O .. H57B .. 2.12 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.617 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 324 ReportPLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 5 Check PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 11.79 PLAT973_ALERT_2_C Check Calcd Positive Residual Density on Ti1 1.35 eA-3 PLAT976_ALERT_2_C Check Calcd Residual Density 1.08A From O8 -0.43 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H10L -0.31 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H10S -0.31 eA-3 PLAT977_ALERT_2_C Check the Negative Difference Density on H84B -0.32 eA-3 PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density 0 Note

Alert level G






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








































PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 Note PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.20 ReportPLAT154_ALERT_1_G The s.u.’s on the Cell Angles are Equal ..(Note) 0.003 DegreePLAT328_ALERT_4_G Possible Missing H on sp3? Phosphorus .......... P1 Check PLAT328_ALERT_4_G Possible Missing H on sp3? Phosphorus .......... P3 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C15 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C55 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C13 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C53 Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C57 Check PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 12 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 37 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 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 or IUCrData, you should make sure that full publication checksare run on the final 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 06/05/2016; check.def file version of 05/05/2016















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

Datablock 1a - ellipsoid plot

Datablock 1b - ellipsoid plot

Datablock 2a1 - ellipsoid plot

Datablock 2a2 - ellipsoid plot

Datablock 2b - ellipsoid plot

Datablock 3a - ellipsoid plot

checkcif/platon report · 2018. 7. 4. · checkcif/platon report structure factors have been...

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