YEJPEM: Space Group: P b c a (61), Cell: a 17.8984(5)Å b 12.1563(3)Å c 18.9956(5)Å, α 90° β 90° γ 90°Crystallographic data (CCDC 2168741) for: Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N., Anđelković, K.,& Čobeljić, B.. (2022) "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation," Journal of Molecular StructureElsevier., 133509. doi:[https://doi.org/10.1016/j.molstruc.2022.133509]Accepted version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/5109]Related crystallographic data (CCDC 2168742): [https://cer.ihtm.bg.ac.rs/handle/123456789/5111

Anđelković, Katarina

Darmanović, Darinka

Gruden, Maja

Jevtović, Mima

Milčić, Miloš

Pevec, Andrej

Radanović, Dušanka

Turel, Iztok

Zlatar, Matija

Čobeljić, Božidar

Đorđević, Nataša

English

Đorđević, Nataša G.

Central Repository of the Institute of Chemistry, Technology and Metallurgy (CER)

No syntax errors found.                               CIF dictionaryPlease wait while processing ....                     Interpreting this reportDatablock: 1 Bond precision: C-C = 0.0040 A Wavelength=0.71073Cell: a=17.8984(5) b=12.1563(3) c=18.9956(5)alpha=90 beta=90 gamma=90Temperature: 293 KCalculated ReportedVolume 4133.03(19) 4133.03(19)Space group P b c a P b c a Hall group -P 2ac 2ab -P 2ac 2ab Moiety formula C12 H14 Co N8 S4, B F4, H2 O ? Sum formula C12 H16 B Co F4 N8 O S4 C12 H16 B Co F4 N8 O S4 Mr 562.31 562.31Dx,g cm-3 1.807 1.807Z 8 8Mu (mm-1) 1.295 1.295F000 2272.0 2272.0F000' 2279.61 h,k,lmax 23,15,24 23,15,24Nref 4742 4739 Tmin,Tmax 0.369,0.772 0.531,1.000Tmin' 0.341Correction method= # Reported T Limits: Tmin=0.531 Tmax=1.000 AbsCorr = MULTI-SCANData completeness= 0.999 Theta(max)= 27.485R(reflections)= 0.0394( 3964) wR2(reflections)= 0.1039( 4739)S = 1.074 Npar= 288The 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 CPLAT260_ALERT_2_C Large Average Ueq of Residue Including       O1W      0.177 Check PLAT355_ALERT_3_C Long   O-H (X0.82,N0.98A)  O1W      - H1W      .       1.02 Ang.  PLAT355_ALERT_3_C Long   O-H (X0.82,N0.98A)  O1W      - H2W      .       1.01 Ang.  PLAT420_ALERT_2_C D-H Bond Without Acceptor  N8       --H8NB     .     Please Check PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.89Ang From O1W     .      -0.59 eA-3  And 2 other PLAT976 AlertsPLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.62Ang From O1W     .      -0.56 eA-3  PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.84Ang From O1W     .      -0.52 eA-3  Alert level GPLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          9 Note  PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 ReportPLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size ..       0.80 mm    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       6.85 Why ? PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 ReportPLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check PLAT244_ALERT_4_G Low    'Solvent' Ueq as Compared to Neighbors of         B1 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4 Note  PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.59 Info  PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          6 Note  PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !  PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note  PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note  PLAT965_ALERT_2_G The SHELXL WEIGHT Optimisation has not Converged     Please Check PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info     0 ALERT level A = Most likely a serious problem - resolve or explain   0 ALERT level B = A potentially serious problem, consider carefully   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight  16 ALERT level G = General information/check it is not something unexpected   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data   9 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   4 ALERT type 4 Improvement, methodology, query or suggestion   2 ALERT type 5 Informative message, checkIt 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. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally 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.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 CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are 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 to CIF submission.PLATON version of 19/02/2022; check.def file version of 19/02/2022 Datablock 1 - ellipsoid plotDownload CIF editor (publCIF) from the IUCr Download CIF editor (enCIFer) from the CCDC Test a new CIF entry 

CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"

YEJPIQ: Space Group: P 1 (2), Cell: a 7.7052(3)Å b 8.6197(6)Å c 14.6157(8)Å, α 78.908(5)° β 84.048(4)° γ 69.181(5)°Crystallographic data (CCDC 2168742) for: Darmanović, D., Radanović, D., Jevtović, M., Turel, I., Pevec, A., Milčić, M., Gruden, M., Zlatar, M., Đorđević, N., Anđelković, K.,& Čobeljić, B.. (2022) "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation," Journal of Molecular StructureElsevier., 133509. doi:[https://doi.org/10.1016/j.molstruc.2022.133509]Accepted version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/5109]Related crystallographic data (CCDC 2168741): [https://cer.ihtm.bg.ac.rs/handle/123456789/5110

No syntax errors found.                               CIF dictionaryPlease wait while processing ....                     Interpreting this reportDatablock: 2 Bond precision: C-C = 0.0031 A Wavelength=0.71073Cell: a=7.7052(3) b=8.6197(6) c=14.6157(8)alpha=78.908(5) beta=84.048(4) gamma=69.181(5)Temperature: 150 KCalculated ReportedVolume 889.73(9) 889.73(9)Space group P -1 P -1 Hall group -P 1 -P 1 Moiety formula C14 H14 Co N13 O ? Sum formula C14 H14 Co N13 O C14 H14 Co N13 O Mr 439.31 439.31Dx,g cm-3 1.640 1.640Z 2 2Mu (mm-1) 1.004 1.004F000 448.0 448.0F000' 448.79 h,k,lmax 10,11,18 10,11,18Nref 4063 4062 Tmin,Tmax 0.747,0.818 0.821,1.000Tmin' 0.733Correction method= # Reported T Limits: Tmin=0.821 Tmax=1.000 AbsCorr = MULTI-SCANData completeness= 1.000 Theta(max)= 27.485R(reflections)= 0.0333( 3447) wR2(reflections)= 0.0738( 4062)S = 1.070 Npar= 263The 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 CPLAT230_ALERT_2_C Hirshfeld Test Diff for    N11      --N12      .        6.1 s.u.  Alert level GPLAT432_ALERT_2_G Short Inter X...Y Contact  C1       ..C3       .       3.15 Ang.                                                  1-x,1-y,1-z  =      2_666 Check PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.53 Info  PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !  PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.5 Low   PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          8 Info     0 ALERT level A = Most likely a serious problem - resolve or explain   0 ALERT level B = A potentially serious problem, consider carefully   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight   6 ALERT level G = General information/check it is not something unexpected   1 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   2 ALERT type 3 Indicator that the structure quality may be low   0 ALERT type 4 Improvement, methodology, query or suggestion   1 ALERT type 5 Informative message, checkIt 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. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally 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.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 CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are 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 to CIF submission.PLATON version of 19/02/2022; check.def file version of 19/02/2022 Datablock 2 - ellipsoid plotDownload CIF editor (publCIF) from the IUCr Download CIF editor (enCIFer) from the CCDC Test a new CIF entry 

CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"

http://cer.ihtm.bg.ac.rs/bitstream/id/22017/2168742_skupni-Co-CIF-data_2_file003.pdf

CCDC 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"

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Central Repository of the Institute of Chemistry, Technology and Metallurgy (CER)

Central Repository of the Institute of Chemistry, Technology and Metallurgy (CER)