checkCIF/PLATON report (publication check) 

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: 02sot051
Bond precision: C-C = 0.0105 A Wavelength=0.71073
Cell: a=8.9559(4) b=9.0489(4) c=24.0779(13)
alpha=85.016(2) beta=88.2630(10) gamma=87.538(2)
Calculated Reported
Volume 1941.43(16) 1941.43(16)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C18 H28 N2 O2 S Si ?
Sum formula C18 H28 N2 O2 S Si C18 H28 N2 O2 S Si
Mr 364.58 364.57
Dx,g cm-3 1.247 1.247
Z 4 4
Mu (mm-1) 0.241 0.241
F000 784.0 784.0
F000' 785.08
h,k,lmax 11,11,31 11,10,31
Nref 8887 6515
Tmin,Tmax 0.960,0.976 0.931,0.976
Tmin' 0.930
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.73 Theta(max)= 27.45
R(reflections)= 0.0984( 5157) wR2(reflections)= 0.2550( 6515)
S = 1.050 Npar= 442 
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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.45
           From the CIF: _diffrn_reflns_theta_full          27.45
           From the CIF: _reflns_number_total               6515
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8887
           Completeness (_total/calc)             73.31%
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   0.230
            Additional refinement cycles may be required.
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.73       
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.73       
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.23       

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.846
            Test value =      1.600
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.85 e/A**3
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.51 Ratio 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C26    -   C32     ..       7.80 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C27    -   C28     ..       8.72 su    
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors  for        C27     
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors  for        C32     
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         11       
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1     ..  H6      ..       2.09 Ang.  

Alert level C
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.255
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.68       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom C31     has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C32     has ADP max/min Ratio .............       3.10 prolat
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.28 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    -   C14     ..       6.05 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C31    -   C33     ..       6.53 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C14     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C28     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N4     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C26     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C29     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C26    -   C27    ...       1.38 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C27    -   C28    ...       1.37 Ang.  
PLAT363_ALERT_2_C Long   C(sp3)-C(sp2) Bond  C31    -   C32    ...       1.66 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C31    -   C33    ...       1.23 Ang.  
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H27A   ..  H35B    ..       2.11 Ang.  

   5 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  21 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  25 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
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_email, _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
            missing. This is required for a full paper submission (but is
            optional for an electronic paper).
PUBL017_ALERT_1_G The _publ_section_references section is missing or
            empty.

   7 ALERT level A = Data missing that is essential or data in wrong format
   2 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, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be assessed by a Validation Co-editor who will decide whether your paper is suitable for publication in its present form.

You are also encouraged to complete a VRF for submissions to Acta Crystallographica Section E. The VRF will be considered as part of the review process. In addition, the VRF responses are included in the checkCIF/PLATON report which is available online for all papers published in Section E

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,
RESPONSE: ...
;
_vrf_PUBL005_GLOBAL
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: ...
;
_vrf_PUBL006_GLOBAL
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
;
_vrf_PUBL008_GLOBAL
;
PROBLEM: _publ_section_title is missing. Title of paper.
RESPONSE: ...
;
_vrf_PUBL009_GLOBAL
;
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
RESPONSE: ...
;
_vrf_PUBL010_GLOBAL
;
PROBLEM: _publ_author_address is missing. Author(s) address(es).
RESPONSE: ...
;
_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: ...
;
_vrf_REFLT03_02sot051
;
PROBLEM: Reflection count < 85% complete (theta max?)
RESPONSE: ...
;
_vrf_SHFSU01_02sot051
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: ...
;
_vrf_PLAT022_02sot051
;
PROBLEM: Ratio Unique / Expected Reflections too Low ....       0.73       
RESPONSE: ...
;
_vrf_PLAT029_02sot051
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......       0.73       
RESPONSE: ...
;
_vrf_PLAT080_02sot051
;
PROBLEM: Maximum Shift/Error ............................       0.23       
RESPONSE: ...
;
# 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 your CIF via our web site.
PLATON version of 12/07/2004; check.def file version of 12/07/2004
Datablock 02sot051 - ellipsoid plot
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