checkCIF/PLATON report (basic structural check)

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Datablock: s93
Bond precision: C-C = 0.0091 A Wavelength=0.71073
Cell: a=25.808(5) b=11.9889(8) c=17.384(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 5378.8(14) 5378.8(15)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n P 2c -2n
Moiety formula C44 H36 Co2 N16, 4(Cl O4), 5(O) ?
Sum formula C44 H36 Cl4 Co2 N16 O21 C44 H46 CL4 CO2 N16 O21
Mr 1384.55 1394.63
Dx,g cm-3 1.710 1.722
Z 4 4
Mu (mm-1) 0.911 0.912
F000 2808.0 2848.0
F000' 2814.43
h,k,lmax 33,15,22 33,15,22
Nref 6371[ 12335] 12146
Tmin,Tmax 0.769,0.864 0.735,0.868
Tmin' 0.720
Correction method= MULTI-SCAN
Data completeness= 1.91/0.98 Theta(max)= 27.480
R(reflections)= 0.0568( 9321) wR2(reflections)= 0.1512( 12146)
S = 1.022 Npar= 786

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 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O51 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O52 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O53 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O54 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O55
Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 94 PerFi PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... a PLAT430_ALERT_2_B Short Inter D...A Contact O13 .. O55 .. 2.81 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O21 .. O52 .. 2.78 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O33 .. O52 .. 2.82 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O51 .. O55 .. 2.78 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O52 .. O53 .. 2.70 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O53 .. O54 .. 2.73 Ang.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.480 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl21 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl31
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C44 H46 Cl4 Co2 N16 O21 Atom count from the _atom_site data: C44 H36 Cl4 Co2 N16 O21 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C44 H46 Cl4 Co2 N16 O21 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 176.00 176.00 0.00 H 184.00 144.00 40.00 Cl 16.00 16.00 0.00 Co 8.00 8.00 0.00 N 64.00 64.00 0.00 O 84.00 84.00 0.00 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 27.48 From the CIF: _reflns_number_total 12146 Count of symmetry unique reflns 6371 Completeness (_total/calc) 190.65% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5775 Fraction of Friedel pairs measured 0.906 Are heavy atom types Z>Si present yes PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 11.90 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 71 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.48
5 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 5 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 s93 - ellipsoid plot

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