# Fileset

[jz5c03174_si_004.pdf](https://mdr.nims.go.jp/filesets/1109658c-6593-43dd-b7c7-caf63d0b45e4/download)

## Creator

[Yuji Isshiki](https://orcid.org/0009-0000-6254-8723), [Donglin Li](https://orcid.org/0009-0001-6866-8715), Saranyan Vijayaraghavan, [Kewei Sun](https://orcid.org/0000-0002-1835-243X), Huynh Thien Ngo, Luiza Buimaga-Iarinca, [Yoshitaka Matsushita](https://orcid.org/0000-0002-4968-8905), Edward A. Neal, Cristian Morari, [Jonathan P. Hill](https://orcid.org/0000-0002-4229-5842), [Shigeki Kawai](https://orcid.org/0000-0003-2128-0120)

## Rights

[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[On-Surface Synthesis of Azobenzene-Linked Porphyrin Derivatives](https://mdr.nims.go.jp/datasets/66a242e7-9bdf-4060-995e-dddd58e61914)

## Fulltext

<Untitled>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 FORPUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.No syntax errors found.        CIF dictionary        Interpreting this reportDatablock: jon1e_0m_pl Bond precision: C-C = 0.0048 A Wavelength=0.71075 Cell: a=10.5717(3) b=16.0616(4) c=19.8423(5) alpha=74.638(1) beta=83.107(1) gamma=87.763(1) Temperature: 110 K Calculated Reported Volume 3225.24(15) 3225.24(15) Space group P -1 P -1 Hall group -P 1 -P 1 Moiety formula C68 H75 N5 O2 Pt [+ solvent] C68 H75 N5 O2 Pt Sum formula C68 H75 N5 O2 Pt [+ solvent] C68 H75 N5 O2 Pt Mr 1189.41 1189.42 Dx,g cm-3 1.225 1.225 Z 2 2 Mu (mm-1) 2.219 2.219 F000 1224.0 1224.0 F000’ 1221.00 h,k,lmax 13,20,24 13,20,24 Nref 13198 13125 Tmin,Tmax 0.821,0.877 0.671,0.980 Tmin’ 0.521 Correction method= # Reported T Limits: Tmin=0.671 Tmax=0.980AbsCorr = MULTI-SCAN Data completeness= 0.994 Theta(max)= 26.372 R(reflections)= 0.0316( 12339) wR2(reflections)=0.0836( 13125) S = 1.063 Npar= 703 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 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 Multi-scanPLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.40 ReportPLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....        3.7 prolatPLAT213_ALERT_2_C Atom C60             has ADP max/min Ratio .....        3.3 prolatPLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.4 Ratio PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.4 Ratio PLAT242_ALERT_2_C Low    ’MainMol’ Ueq as Compared to Neighbors of         N5 Check PLAT242_ALERT_2_C Low    ’MainMol’ Ueq as Compared to Neighbors of        C23 Check PLAT242_ALERT_2_C Low    ’MainMol’ Ueq as Compared to Neighbors of        C57 Check PLAT242_ALERT_2_C Low    ’MainMol’ Ueq as Compared to Neighbors of        C61 Check PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1 Note                C68 H75 N5 O2 Pt                                                   Alert level GPLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       6.11 Why ? PLAT154_ALERT_1_G The s.u.’s on the Cell Angles are Equal ..(Note)      0.001 DegreePLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........          ! Info  PLAT794_ALERT_5_G Tentative Bond Valency for Pt        (II)      .       2.34 Info  PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed          ! Info  PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !  PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         17 Note                  0  1  0,   0 -1  1,   1  0  0,   0 -1  2,   0 -2  2,  -4 18  9,                -2  2  1,   1  0  3,   1 30  0,   0  3  0,  -1 -1  1,   0  0  2,                 0 31  7,  -2  4  3,   2  1  5,  -3  2  0,  -1 27  1,               0 ALERT level A = Most likely a serious problem - resolve or explain   0 ALERT level B = A potentially serious problem, consider carefully  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight   7 ALERT level G = General information/check it is not something unexpected   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data  10 ALERT type 2 Indicator that the structure model may be wrong or deficient   1 ALERT type 3 Indicator that the structure quality may be low   3 ALERT type 4 Improvement, methodology, query or suggestion   1 ALERT type 5 Informative message, checkValidation response formPlease find below a validation response form (VRF) that can be filled in and pasted into your CIF.# start Validation Reply Form_vrf_ABSTY02_jon1e_0m_pl;PROBLEM: An _exptl_absorpt_correction_type has been given withoutRESPONSE: ...;_vrf_PLAT094_jon1e_0m_pl;PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.40 ReportRESPONSE: ...;_vrf_PLAT213_jon1e_0m_pl;PROBLEM: Atom O2              has ADP max/min Ratio .....        3.7 prolatRESPONSE: ...;_vrf_PLAT220_jon1e_0m_pl;PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.4 Ratio RESPONSE: ...;_vrf_PLAT222_jon1e_0m_pl;PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.4 Ratio RESPONSE: ...;_vrf_PLAT242_jon1e_0m_pl;PROBLEM: Low    ’MainMol’ Ueq as Compared to Neighbors of         N5 Check RESPONSE: ...;_vrf_PLAT790_jon1e_0m_pl;PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note  RESPONSE: ...;# end Validation Reply FormIt is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minoralerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, soattention to these fine details can be worthwhile. In order to resolve some of the more serious problemsit may be necessary to carry out additional measurements or structure refinements. However, thepurpose of your study may justify the reported deviations and the more serious of these shouldnormally 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 unusualparameters, but every test has its limitations and alerts that are not important in a particular case mayappear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needingattention. 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 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 checks arerun 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 06/01/2024; check.def file version of 05/01/2024 http://journals.iucr.org/services/cif/checking/checkform.htmlDatablock jon1e_0m_pl - ellipsoid plot