Mar 27, 2017 - 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 ...
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 PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found.
CIF dictionary
Interpreting this report
Datablock: 1010267 Bond precision:
= 0.0000 A
Cell:
a=3.173(2) alpha=90 0 K
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’
Calculated 40.46(7) P -3 m 1 -P 3 2" Co6 O Co6 O 369.58 30.340 2 119.093 340.0 344.28
Wavelength=0.71073 b=3.173(2) beta=90
Reported 41 P -3 m 1 -P 3 2" ? Co H2 O2 0.00 0.000 1 0.000 0.0
Correction method= Not given Data completeness=
Theta(max)=
R(reflections)=
wR2(reflections)=
S =
Npar=
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.
c=4.640(4) gamma=120
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. ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing Label identifying the atom site 1. GEOM003_ALERT_1_A _geom_bond_distance is missing Distance between atom sites 1 and 2. GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. GEOM007_ALERT_1_A _geom_angle_atom_site_label_3 is missing Label identifying the atom site 3. CELLV01_ALERT_1_A The supplied cell volume differs from that calculated from the cell parameters. Ratio outside the range 0.999 < > 1.001 Calculated cell volume = 40.457 Cell volume given = 40.500 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.000 PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 369.58 PLAT075_ALERT_1_A Occupancy 12.000 greater than 1.0 for ...... CO1 PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please 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 PLAT880_ALERT_1_A Missing datum for _diffrn_reflns_number ........ Please PLAT881_ALERT_1_A Missing datum for _diffrn_reflns_av_R_equivalents Please
Note Check Check Do ! Do ! Do ! Add Add Check Check
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ... PLAT151_ALERT_1_C No s.u. (esd) Given on Volume ..................
Please Check 40.50 Ang-3 Please Do !
Alert level G FORMU01_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:H2 Co1 O2 Atom count from the _atom_site data: Co1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 1 From the CIF: _chemical_formula_sum Co H2 O2 TEST: Compare cell contents of formula and atom_site data WARNING: Unexpected atom type is in site list: Co2+ WARNING: Unexpected atom type is in site list: O2WARNING: Unexpected atom type is in site list: H1+ WARNING: Formula and atom_type_symbol element names mismatch. atom Z*formula cif sites Co 1.00 0.00 H 2.00 0.00 O 2.00 0.00 WARNING: Site labels do not
Polymeric Structure Found with Maximum Dimension No Embedded Refinement Details found in the CIF Check Consistency of Scattering Type O2for Calculated and Reported Z Differ by a Factor ... Number of Unusual/Non-Standard Labels .......... No Parseable SHELXL Style Weighting Scheme Found Missing datum for _diffrn_reflns_av_unetI/netI . No non-zero f" Anomalous Scattering Values Found No non-zero f’ Anomalous Scattering Values Found
1 2 3 4 5
= = = =
2 Please O1 2.00 1 Please Please Please Please
Info Do ! Check Note Check Check Check Check
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
CIF construction/syntax error, inconsistent or missing data 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_1010267 ; PROBLEM: _exptl_crystal_description is missing
RESPONSE: ... ; _vrf_DIFF003_1010267 ; PROBLEM: _diffrn_measurement_device_type is missing RESPONSE: ... ; _vrf_ATOM007_1010267 ; PROBLEM: _atom_site_aniso_label is missing RESPONSE: ... ; _vrf_GEOM001_1010267 ; PROBLEM: _geom_bond_atom_site_label_1 is missing RESPONSE: ... ; _vrf_GEOM003_1010267 ; PROBLEM: _geom_bond_distance is missing RESPONSE: ... ; _vrf_GEOM006_1010267 ; PROBLEM: _geom_angle_atom_site_label_2 is missing RESPONSE: ... ; _vrf_GEOM007_1010267 ; PROBLEM: _geom_angle_atom_site_label_3 is missing RESPONSE: ... ; _vrf_CELLV01_1010267 ; PROBLEM: The supplied cell volume differs from that calculated from RESPONSE: ... ; _vrf_PLAT029_1010267 ; PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.000 RESPONSE: ... ; _vrf_PLAT043_1010267 ; PROBLEM: Calculated and Reported Mol. Weight Differ by .. 369.58 RESPONSE: ... ; _vrf_PLAT075_1010267 ; PROBLEM: Occupancy 12.000 greater than 1.0 for ...... CO1 RESPONSE: ... ; _vrf_PLAT091_1010267 ; PROBLEM: No Wavelength found in CIF - 0.71073 Ang Assumed Please RESPONSE: ... ; _vrf_PLAT183_1010267 ; PROBLEM: Missing _cell_measurement_reflns_used value .... Please RESPONSE: ... ;
Note
Check
Check
Do !
_vrf_PLAT184_1010267 ; PROBLEM: Missing _cell_measurement_theta_min value ...... RESPONSE: ... ; _vrf_PLAT185_1010267 ; PROBLEM: Missing _cell_measurement_theta_max value ...... RESPONSE: ... ; _vrf_PLAT197_1010267 ; PROBLEM: Missing _cell_measurement_temperature Datum .... RESPONSE: ... ; _vrf_PLAT198_1010267 ; PROBLEM: Missing _diffrn_ambient_temperature Datum .... RESPONSE: ... ; _vrf_PLAT880_1010267 ; PROBLEM: Missing datum for _diffrn_reflns_number ........ RESPONSE: ... ; _vrf_PLAT881_1010267 ; PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents RESPONSE: ... ; _vrf_PLAT041_1010267 ; PROBLEM: Calc. and Reported SumFormula Strings Differ RESPONSE: ... ; _vrf_PLAT150_1010267 ; PROBLEM: Volume as Calculated Differs from that Given ... RESPONSE: ... ; _vrf_PLAT151_1010267 ; PROBLEM: No s.u. (esd) Given on Volume .................. RESPONSE: ... ; # end Validation Reply Form
PLATON version of 27/03/2017; check.def file version of 24/03/2017
