checkCIF/PLATON report Structure factors have been supplied for datablock(s) Co110 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: Co110 Bond precision: Cell: Temperature: Volume Space group Hall group Moiety formula Sum formula Mr Dx,g cm-3 Z Mu (mm-1) F000 F000’ h,k,lmax Nref Tmin,Tmax Tmin’ C-C = 0.0033 A a=7.9999(2) alpha=82.625(1) 0 K Wavelength=0.71073 b=9.3718(3) beta=81.527(1) Calculated 1074.89(6) P -1 -P 1 C16 H16 Co F6 N4 O4 S2 C16 H16 Co F6 N4 O4 S2 565.38 1.747 2 1.076 570.0 571.54 10,12,19 4922 c=14.7362(5) gamma=81.726(1) Reported 1074.89(6) P -1 -P 1 C16 H16 Co F6 N4 O4 S2 C16 H16 Co F6 N4 O4 S2 565.39 1.747 2 1.077 571.7 10,12,19 4897 Correction method= Not given Data completeness= 0.995 Theta(max)= 27.480 R(reflections)= 0.0312( 4121) S = 1.043 Npar= 300 wR2(reflections)= 0.0827( 4897) 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 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please PLAT197_ALERT_1_A Missing _cell_measurement_temperature Datum .... Please PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do ! Do ! Do ! Add Add Do ! Alert level B PLAT196_ALERT_1_B No TEMP record and _measurement_temperature .NE. PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 293 Degree 1 Check Alert level C PLAT053_ALERT_1_C PLAT054_ALERT_1_C PLAT055_ALERT_1_C PLAT911_ALERT_3_C PLAT934_ALERT_3_C Minimum Crystal Dimension Missing (or Error) ... Medium Crystal Dimension Missing (or Error) ... Maximum Crystal Dimension Missing (or Error) ... Missing FCF Refl Between Thmin & STh/L= 0.600 Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. Please Please Please 6 1 Check Check Check Report Check Please constr 0.001 Please 1.87 20 3 7 0.3494 0.9721 0.1234 Check Check Degree Note Info Note Check Info Check Check Check Alert level G PLAT068_ALERT_1_G PLAT073_ALERT_1_G PLAT154_ALERT_1_G PLAT769_ALERT_4_G PLAT794_ALERT_5_G PLAT912_ALERT_4_G PLAT960_ALERT_3_G PLAT978_ALERT_2_G PLAT982_ALERT_1_G PLAT983_ALERT_1_G PLAT983_ALERT_1_G 8 2 5 11 ALERT ALERT ALERT ALERT level level level level A B C G Reported F000 Differs from Calcd (or Missing)... H-atoms ref, but _hydrogen_treatment Reported as The s.u.’s on the Cell Angles are Equal ..(Note) CIF Embedded explicitly supplied scattering data Tentative Bond Valency for Co1 (II) . Missing # of FCF Reflections Above STh/L= 0.600 Number of Intensities with I < - 2*sig(I) ... Number C-C Bonds with Positive Residual Density. The Co-f’= 0.3566 Deviates from IT-value = The Co-f"= 0.9658 Deviates from IT-Value = The S-f"= 0.1244 Deviates from IT-Value = = = = = Most likely a serious problem - resolve or explain A potentially serious problem, consider carefully Check. Ensure it is not caused by an omission or oversight General information/check it is not something unexpected 18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 4 2 1 ALERT ALERT ALERT ALERT type type type type 2 3 4 5 Indicator that the structure model may be wrong or deficient Indicator that the structure quality may be low Improvement, methodology, query or suggestion 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. 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. Validation response form Please find below a validation response form (VRF) that can be filled in and pasted into your CIF. # start Validation Reply Form _vrf_EXPT005_Co110 ; PROBLEM: _exptl_crystal_description is missing RESPONSE: ... ; _vrf_DIFF003_Co110 ; PROBLEM: _diffrn_measurement_device_type is missing RESPONSE: ... ; _vrf_PLAT183_Co110 ; PROBLEM: Missing _cell_measurement_reflns_used Value .... RESPONSE: ... ; Please Do ! _vrf_PLAT184_Co110 ; PROBLEM: Missing _cell_measurement_theta_min Value ...... RESPONSE: ... ; _vrf_PLAT185_Co110 ; PROBLEM: Missing _cell_measurement_theta_max Value ...... RESPONSE: ... ; _vrf_PLAT197_Co110 ; PROBLEM: Missing _cell_measurement_temperature Datum .... RESPONSE: ... ; _vrf_PLAT198_Co110 ; PROBLEM: Missing _diffrn_ambient_temperature Datum .... RESPONSE: ... ; _vrf_PLAT699_Co110 ; PROBLEM: Missing _exptl_crystal_description Value ....... RESPONSE: ... ; # end Validation Reply Form PLATON version of 28/11/2022; check.def file version of 28/11/2022 Please Do ! Please Do ! Please Add Please Add Please Do ! Datablock Co110 - ellipsoid plot
