checkcif/platon report (publication check)

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1 CheckCIF report Click here to download CheckCIF report: halide_water_checkcif.doc checkcif/platon report (publication check) No syntax errors found. Please wait while processing... report Datablock: 237 CIF dictionary Interpreting this Bond precision: C-C = A Wavelength= Cell: a=14.702(8) b=7.726(2) c=4.829(6) alpha=90 beta=96.68(8) gamma=90 Calculated Reported Volume 544.8(8) 544.8(8) Space group C 2 C2 Hall group C 2y? Moiety formula C10 H9 Cl2 Cu N3? Sum formula C10 H9 Cl2 Cu N3 C10 H9 Cl2 Cu N3 Mr Dx,g cm Z 2 2 Mu (mm-1) F F000' h,k,lmax 20,10,6 20,10,6 Nref 848( 1588) 944 Tmin,Tmax 0.863, ,1.000 Tmin' Correction method= AbsCorr=EMPIRICAL Data completeness= 1.11(0.59) Theta(max)= R(reflections)= ( 893) wr2(reflections)= ( 944) S = Npar= 76 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 CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01

2 DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. PLAT761_ALERT_1_A CIF Contains no X-H Bonds...? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles...? Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = Test value = PLAT097_ALERT_2_B Maximum (Positive) Residual Density e/a** PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000). 6 Ang. PLAT149_ALERT_3_B su on the beta Angle is Too Large (x 100).. 8 Deg. PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given PLAT020_ALERT_3_C The value of Rint is greater than PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low PLAT048_ALERT_1_C MoietyFormula Not Given...? PLAT062_ALERT_4_C Rescale T(min) & T(max) by PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density PLAT125_ALERT_4_C No _symmetry_space_group_name_hall Given...? PLAT213_ALERT_2_C Atom N17 has ADP max/min Ratio prola PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling

3 does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported Tmax scaled Tmin scaled REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max From the CIF: _reflns_number_total 944 Count of symmetry unique reflns 848 Completeness (_total/calc) % TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 96 Fraction of Friedel pairs measured Are heavy atom types Z>Si present yes PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1 (2) 2.18 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 4 ALERT level G = General alerts check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check checkcif publication errors Alert level A PUBL004_ALERT_1_A The contact author's name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_ , _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. 'Acta Crystallographica Section C' PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English. Alert level G PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is

4 is missing. This is required for a full paper submission (but optional for an electronic paper). 7 ALERT level A = Data missing that is essential or data in wrong format 1 ALERT level G = General alerts. Data that may be required is missing Publication of your CIF You should always 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 nature of your study may justify the reported deviations from the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission. # start Validation Reply Form _vrf_publ004_global PROBLEM: The contact author's name and address are missing, _vrf_publ005_global PROBLEM: _publ_contact_author_ , _publ_contact_author_fax and _vrf_publ006_global PROBLEM: _publ_requested_journal is missing _vrf_publ008_global PROBLEM: _publ_section_title is missing. Title of paper. _vrf_publ009_global PROBLEM: _publ_author_name is missing. List of author(s) name(s).

5 _vrf_publ010_global PROBLEM: _publ_author_address is missing. Author(s) address(es). _vrf_publ012_global PROBLEM: _publ_section_abstract is missing. _vrf_cell003_237 PROBLEM: _cell_measurement_reflns_used is missing _vrf_cell004_237 PROBLEM: _cell_measurement_theta_min is missing _vrf_cell005_237 PROBLEM: _cell_measurement_theta_max is missing _vrf_diff019_237 PROBLEM: _diffrn_standards_number is missing _vrf_diff020_237 PROBLEM: _diffrn_standards_interval_count and _vrf_diff022_237 PROBLEM: _diffrn_standards_decay_% is missing _vrf_plat761_237 PROBLEM: CIF Contains no X-H Bonds...? _vrf_plat762_237 PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles...? # end Validation Reply Form If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload

6 your CIF via our web site. PLATON version of 23/04/2007 check.def file version of 23/04/2007 Datablock ellipsoid plot Download CIF editor (encifer) from the CCDC Test a new CIF entry

7 checkcif/platon report (full structural check) No syntax errors found. Please wait while processing... Datablock: 259 CIF dictionary Interpreting this report Bond precision: C-C = A Wavelength= Cell: a= (8) b=7.9057(6) c=5.1982(5) alpha=90 beta=94.049(7) gamma=90 Calculated Reported Volume (8) (8) Space group C 2 C2 Hall group C 2y? Moiety formula C10 H9 Br2 Cu N3? Sum formula C10 H9 Br2 Cu N3 C10 H9 Br2 Cu N3 Mr Dx,g cm Z 2 2 Mu (mm-1) F F000' h,k,lmax 20,11,7 20,11,7 Nref 913( 1710) 1409 Tmin,Tmax 0.740, ,1.000 Tmin' Correction method= AbsCorr=EMPIRICAL Data completeness= 1.54(0.82) Theta(max)= R(reflections)= ( 1349) wr2(reflections)= ( 1409) S = Npar= 75 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 CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. PLAT761_ALERT_1_A CIF Contains no X-H Bonds...? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles...? Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = Test value = DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified.

8 PLAT048_ALERT_1_C MoietyFormula Not Given...? PLAT062_ALERT_4_C Rescale T(min) & T(max) by PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density PLAT097_ALERT_2_C Maximum (Positive) Residual Density e/a** PLAT125_ALERT_4_C No _symmetry_space_group_name_hall Given...? PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported Tmax scaled Tmin scaled REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max From the CIF: _reflns_number_total 1409 Count of symmetry unique reflns 913 Completeness (_total/calc) % TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 496 Fraction of Friedel pairs measured Are heavy atom types Z>Si present yes PLAT794_ALERT_5_G Check Predicted Bond Valency for Cu1 (2) 1.77 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 4 ALERT level G = General alerts check 10 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 3 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, check Publication of your CIF A full structural check has been run on your CIF. This includes checks on: CIF syntax and construction Cell and geometry details Space-group symmetry Anisotropic displacement parameters These full checks give an indication of potential problems with your CIF. Please note that if you intend to submit your CIF for publication in Acta Crystallographica Section C or E, you must make sure that full publication checks are run on the final version of the CIF prior to submission. If you intend to submit to another section of Acta Crystallographica, Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least basic structural checks are run on the final version of your CIF prior to submission. To submit your CIF for publication in an IUCr journal click here. PLATON version of 23/04/2007 check.def file version of 23/04/2007 Datablock ellipsoid plot

9 Download CIF editor (encifer) from the CCDC Test a new CIF entry

Supporting Information. Improved Synthesis of Fluticasone Propionate. Key Laboratory for Green Pharmaceutical Technologies and Related Equipment

Supporting Information. Improved Synthesis of Fluticasone Propionate. Key Laboratory for Green Pharmaceutical Technologies and Related Equipment Supporting Information Improved Synthesis of Fluticasone Propionate Jiadi Zhou, Can Jin, Weike Su * Key Laboratory for Green Pharmaceutical Technologies and Related Equipment of Ministry of Education,