No syntax errors found. CIF dictionaryDatablock: s92
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Bond precision: | Al- O = 0.0012 A | Wavelength=0.71073 |
Cell: | a=10.0144(3) | b=7.2114(2) | c=24.3118(7) |
alpha=90 | beta=98.868(2) | gamma=90 | |
Temperature: | 120 K |
Calculated | Reported | |
Volume | 1734.76(9) | 1734.76(9) |
Space group | C 2/c | C2/c |
Hall group | -C 2yc | -C 2yc |
Moiety formula | Al H12 O6, O4 S | ? |
Sum formula | Al H12 O10 S | Al H12 O10 S |
Mr | 231.15 | 231.14 |
Dx,g cm-3 | 1.770 | 1.770 |
Z | 8 | 8 |
Mu (mm-1) | 0.504 | 0.504 |
F000 | 968.0 | 968.0 |
F000' | 970.26 | |
h,k,lmax | 12,9,31 | 12,9,31 |
Nref | 1973 | 1844 |
Tmin,Tmax | 0.854,0.932 | 0.855,0.933 |
Tmin' | 0.851 |
Correction method= MULTI-SCAN |
Data completeness= 0.935 | Theta(max)= 27.470 |
R(reflections)= 0.0262( 1693) | wR2(reflections)= 0.0804( 1844) |
S = 0.989 | Npar= 160 |
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 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.94
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _diffrn_reflns_theta_full 27.47 From the CIF: _reflns_number_total 1844 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1973 Completeness (_total/calc) 93.46% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al1 -- O5 .. 6.79 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al1 -- O6 .. 9.49 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al1 -- O7 .. 6.96 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al2 -- O8 .. 8.65 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al2 -- O9 .. 8.47 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Al2 -- O10 .. 6.84 su PLAT354_ALERT_3_C Short O-H Bond (0.82A) O6 - H6B ... 0.66 Ang.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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, 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 journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. PLATON version of 13/08/2009; check.def file version of 12/08/2009
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