checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0208 A Wavelength=0.71069
Cell: a=19.220(7) b=9.315(3) c=29.605(10)
alpha=90 beta=99.710(9) gamma=90
Temperature: 293 K
Calculated Reported
Volume 5224(3) 5224(3)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C25 H36 Br Fe Mn O3 P2 ?
Sum formula C25 H36 Br Fe Mn O3 P2 C50 H72 BR2 FE2 MN2 O6 P4
Mr 637.17 1274.36
Dx,g cm-3 1.620 1.620
Z 8 4
Mu (mm-1) 2.716 2.716
F000 2608.0 2608.0
F000' 2613.53
h,k,lmax 22,11,35 21,10,35
Nref 4606 3675
Tmin,Tmax 0.526,0.581
Tmin' 0.438
Correction method= Not given
Data completeness= 0.798 Theta(max)= 25.020
R(reflections)= 0.1044( 2054) wR2(reflections)= 0.2982( 3675)
S = 0.948 Npar= 306

The following ALERTS were generated. Each ALERT has the format
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 25.02 From the CIF: _diffrn_reflns_theta_full 25.02 From the CIF: _reflns_number_total 3675 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4606 Completeness (_total/calc) 79.79% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.80 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.80
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.40 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.40 Ratio PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Br1 -- Mn1 .. 27.67 su PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 21
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unknown CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.104 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.298 PLAT084_ALERT_2_C High R2 Value .................................. 0.30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn1 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C29 - C30 ... 1.42 Ang. PLAT361_ALERT_2_C Long C(sp3)-C(sp3) Bond C26 - C28 ... 1.66 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT234_ALERT_4_C Large Hirshfeld Difference Mn1 -- C11 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C28 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C29 -- C31 .. 0.17 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C25 H36 Br Fe Mn O3 P2
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.18 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 156 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
3 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 4 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 journals

Please 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
Datablock s92 - ellipsoid plot

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