No syntax errors found. CIF dictionaryDatablock: c2
Please wait while processing .... Interpreting this report
Bond precision: | C-C = 0.0249 A | Wavelength=1.54178 |
Cell: | a=17.1685(11) | b=17.3485(11) | c=29.534(2) |
alpha=86.396(6) | beta=76.716(5) | gamma=60.913(4) | |
Temperature: | 153 K |
Calculated | Reported | |
Volume | 7469.2(9) | 7469.2(9) |
Space group | P -1 | P -1 |
Hall group | -P 1 | -P 1 |
Moiety formula | C96 H111 Fe7 N18 O20, F6 P, 2(C5 H5 N), 4(B F4), 7(O) [+ solven | C96 H111 Fe7 N18 O20, F6 P, 4(B F4), 7(O), 2(C5 H5 N), 6[C5H5N] |
Sum formula | C106 H121 B4 F22 Fe7 N20 O27 P [+ solvent] | C136 H151 B4 F22 Fe7 N26 O27 P |
Mr | 2990.40 | 3464.98 |
Dx,g cm-3 | 1.330 | 1.541 |
Z | 2 | 2 |
Mu (mm-1) | 6.220 | 6.320 |
F000 | 3056.0 | 3560.0 |
F000' | 3051.57 | |
h,k,lmax | 20,20,34 | 20,20,34 |
Nref | 25490 | 24944 |
Tmin,Tmax | 0.218,0.265 | 0.098,1.000 |
Tmin' | 0.099 |
Correction method= # Reported T Limits: Tmin=0.098 Tmax=1.000 AbsCorr = MULTI-SCAN |
Data completeness= 0.979 | Theta(max)= 65.090 |
R(reflections)= 0.1448( 7830) | wR2(reflections)= 0.4638( 24944) | |
|
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 PLAT084_ALERT_3_A High wR2 Value (i.e. > 0.25) ................... 0.46 Report PLAT910_ALERT_3_A Missing # of FCF Reflection(s) Below Theta(Min). 54 Note 1 0 0, 2 0 0, -1 1 0, 0 1 0, 1 1 0, 2 1 0, 0 2 0, 1 2 0, 2 2 0, -2 -2 1, -1 -2 1, 0 -2 1, -2 -1 1, -1 -1 1, 0 -1 1, 1 -1 1, -1 0 1, 0 0 1, 1 0 1, 2 0 1, -1 1 1, 0 1 1, 1 1 1, 2 1 1,
Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low .. 31% Check PLAT260_ALERT_2_B Large Average Ueq of Residue Including P1 0.319 Check
And 2 other PLAT260 AlertsPLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W CheckPLAT260_ALERT_2_B Large Average Ueq of Residue Including F5 0.422 Check PLAT260_ALERT_2_B Large Average Ueq of Residue Including F9 0.364 Check
And 6 other PLAT306 AlertsPLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0249 Ang. PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C11 - C61 . 1.57 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O2W ..O213 . 2.69 Ang. x,y,z = 1_555 CheckPLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O4W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O5W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O6W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
And 4 other PLAT430 AlertsPLAT430_ALERT_2_B Short Inter D...A Contact O4W ..O233 . 2.79 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O5W ..O253 . 2.74 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O6W ..O243 . 2.72 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O7W ..O223 . 2.84 Ang. x,y,z = 1_555 Check
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.144 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5883 PLAT020_ALERT_3_C The Value of Rint is Greater Than 0.12 ......... 0.144 Report PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low . 0.979 Why? PLAT082_ALERT_2_C High R1 Value .................................. 0.14 Report PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O2W . 6 Check
And 5 other PLAT218 AlertsPLAT230_ALERT_2_C Hirshfeld Test Diff for N622 --C623 . 6.8 s.u.PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O3W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O4W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O5W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O6W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O7W . 6 Check
And 5 other PLAT230 AlertsPLAT234_ALERT_4_C Large Hirshfeld Difference Fe1 --O11 . 0.16 Ang.PLAT230_ALERT_2_C Hirshfeld Test Diff for N632 --C633 . 5.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for N652 --C653 . 5.9 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for N662 --C654 . 5.1 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C11P --C12P . 5.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C623 --C624 . 5.5 s.u.
And 50 other PLAT234 AlertsPLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Fe7 CheckPLAT234_ALERT_4_C Large Hirshfeld Difference Fe2 --N2P . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Fe4 --N242 . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O14 --C14 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O15 --C15 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O16 --C16 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N1P --C2P . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2P --C1 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2P --C12P . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N3P --C14P . 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N4P --C20P . 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N5P --C30P . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N212 --C211 . 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N242 --C241 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N612 --C624 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N642 --C634 . 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N652 --C651 . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C2P --C3P . 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3P --C4P . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C5P --C6P . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10P --C11P . 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C11 --C61 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C12 --C22 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C12 --C62 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C14 --C24 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C14 --C64 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 --C25 . 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 --C65 . 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C16P --C17P . 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C20P --C21P . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 --C31 . 0.24 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C22 --C32 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C22P --C23P . 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C23 --C33 . 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C23P --C24P . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C24 --C241 . 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 --C35 . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 --C36 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 --C261 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C29P --C30P . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C31 --C41 . 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C32P --C33P . 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C33P --C34P . 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C35 --C45 . 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C42 --C421 . 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C43 --C431 . 0.24 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C45 --C451 . 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C53 --C63 . 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C61 --C611 . 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C64 --C641 . 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C65 --C651 . 0.18 Ang.
And 15 other PLAT241 AlertsPLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O1 CheckPLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O233 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C10P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C15 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C16P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C22P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C41 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C52 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C53 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C54 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C211 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C613 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C623 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C633 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C653 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C663 Check
And 18 other PLAT242 AlertsPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C2 CheckPLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O2 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O3 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O4 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O5 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O7 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O8 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N212 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N632 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N652 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N662 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C3P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C9P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C26P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C36P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C42 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C44 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C51 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C624 Check
And 3 other PLAT243 AlertsPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C17 Check PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C3 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including Fe1 0.149 CheckPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C4 Check PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C6 Check PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of B1 Check
And 11 other PLAT260 AlertsPLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C633 - C634 . 1.39 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C61 - C611 . 1.41 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C62 - C621 . 1.38 Ang. PLAT363_ALERT_2_C Long C(sp3)-C(sp2) Bond C42 - C421 . 1.64 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C9P - C10P . 1.21 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C10P - C11P . 1.54 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C12 - C62 . 1.54 Ang. PLAT420_ALERT_2_C D-H Bond Without Acceptor N642 --H642 . Please Check PLAT430_ALERT_2_C Short Inter D...A Contact O3W ..O263 . 2.86 Ang. x,y,z = 1_555 Check PLAT431_ALERT_2_C Short Inter HL..A Contact F3 ..O1W . 2.77 Ang. x,y,z = 1_555 Check PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -17.077 Report PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.044 Report PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.588 489 Report -2 1 0, 19 5 0, -2 11 0, -6 12 0, -5 12 0, -4 12 0, -3 12 0, -2 12 0, -7 13 0, -6 13 0, -5 13 0, -4 13 0, -3 13 0, -2 13 0, -1 13 0, -5 14 0, -4 14 0, -3 14 0, -2 14 0, -1 14 0, -4 15 0, -3 15 0, -2 15 0, -1 15 0, 0 15 0, -3 16 0, -2 16 0, -1 16 0, 0 16 0, -1 17 0, 0 17 0, 1 17 0, 1 18 0, 16 18 0, -16-18 1, -1-18 1, -1-17 1, 0-17 1, 1-17 1, 0-16 1, 1-16 1, 2-16 1, 3-16 1, 0-15 1, 1-15 1, 2-15 1, 3-15 1, 4-15 1, 1-14 1, 2-14 1, 3-14 1, 4-14 1, 5-14 1, 1-13 1, 2-13 1, 3-13 1, 4-13 1, 5-13 1, 6-13 1, 7-13 1, 2-12 1, 3-12 1, 4-12 1, 5-12 1, -19 -6 1, 12 -1 1, 3 0 1, 19 5 1, -3 11 1, -2 11 1, -8 12 1, -6 12 1, -5 12 1, -4 12 1, -3 12 1, -2 12 1, -7 13 1, -6 13 1, -5 13 1, -4 13 1, -3 13 1, -2 13 1, -1 13 1, -5 14 1, -4 14 1, -3 14 1, -2 14 1, -1 14 1, -4 15 1, -3 15 1, -2 15 1, -1 15 1, 0 15 1, -3 16 1, -2 16 1, -1 16 1, PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 6 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 1 Check 2 -1 6, PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.63Ang From O4W . 1.02 eA-3PLAT260_ALERT_2_C Large Average Ueq of Residue Including N1 0.223 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including N2 0.218 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including F1 0.257 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including F13 0.297 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O1W 0.248 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O2W 0.209 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O3W 0.240 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O4W 0.249 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O5W 0.180 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O6W 0.213 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O7W 0.183 Check
And 3 other PLAT975 AlertsPLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.41Ang From O7W . 0.58 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.60Ang From O7W . 0.54 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.56Ang From O2W . 0.45 eA-3
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:C136 H151 B4 F22 Fe7 N26 O27 P1 Atom count from the _atom_site data: C106 H121 B4 F22 Fe7 N20 O27 P1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C136 H151 B4 F22 Fe7 N26 O27 P TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 272.00 212.00 60.00 H 302.00 242.00 60.00 B 8.00 8.00 0.00 F 44.00 44.00 0.00 Fe 14.00 14.00 0.00 N 52.00 40.00 12.00 O 54.00 54.00 0.00 P 2.00 2.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 33 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 179 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 12 Report H1 H2 H3 H4 H5 H6 H612 H622 H632 H642 H652 H662 PLAT041_ALERT_1_G Calc. and Reported SumFormula Strings Differ Please Check Calc: C106 H121 B4 F22 Fe7 N20 O27 P Rep.: C136 H151 B4 F22 Fe7 N26 O27 P PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check Calc: C96 H111 Fe7 N18 O20, F6 P, 2(C5 H5 N), 4(B F4), 7(O) Rep.: C96 H111 Fe7 N18 O20, F6 P, 4(B F4), 7(O), 2(C 5 H5 N), 6[C5H5N] PLAT051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 1.59 % PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.20 Report PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 2 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 4 Report PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 14 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 7 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 3 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 5 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.2000 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.2000 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report
And 6 other PLAT191 AlertsPLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F18 . 7.2 s.u.PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report
And 3 other PLAT231 AlertsPLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O5 . 7.7 s.u.PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F19 . 12.8 s.u. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F21 . 6.8 s.u. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F22 . 12.0 s.u.
And 14 other PLAT232 AlertsPLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 CheckPLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O253 . 5.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --N212 . 8.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 --O7 . 6.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe3 --O1 . 9.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O4 . 7.6 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O8 . 11.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O14 . 15.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe5 --O3 . 9.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe6 --O8 . 6.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe6 --O243 . 6.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O1 . 6.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O2 . 6.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O3 . 12.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O5 . 10.8 s.u.
And 2 other PLAT244 AlertsPLAT300_ALERT_4_G Atom Site Occupancy of H612 Constrained at 0.5 CheckPLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of B3 Check PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of B4 Check
And 5 other PLAT300 AlertsPLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C451 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H61A ..H612 . 2.14 Ang. x,y,z = 1_555 CheckPLAT300_ALERT_4_G Atom Site Occupancy of H622 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H632 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H642 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H652 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H662 Constrained at 0.5 Check
And 3 other PLAT414 AlertsPLAT432_ALERT_2_G Short Inter X...Y Contact F2 ..C7 . 2.78 Ang. x,y,z = 1_555 Check PLAT432_ALERT_2_G Short Inter X...Y Contact F5 ..C5 . 2.93 Ang. 1+x,y,z = 1_655 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O4W ..C654 . 2.90 Ang. x,y,z = 1_555 Check PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........ ! Info PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C5 H5 NPLAT414_ALERT_2_G Short Intra D-H..H-X H63F ..H642 . 2.07 Ang. x,y,z = 1_555 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H64B ..H642 . 1.92 Ang. x,y,z = 1_555 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H66A ..H662 . 2.10 Ang. x,y,z = 1_555 Check
And 3 other PLAT790 AlertsPLAT794_ALERT_5_G Tentative Bond Valency for Fe1 (III) . 3.10 InfoPLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note C5 H5 N PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note B F4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 Note B F4
And 6 other PLAT794 AlertsPLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1523 Note PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed ! Info PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 6 Note 3 1 3, -3 -2 3, 3 0 1, -2 1 0, -5 -4 2, 3 5 11, PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 3.9 Low PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 3.38 Note Predicted wR2: Based on SigI**2 13.71 or SHELX Weight 40.14 PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 0 InfoPLAT794_ALERT_5_G Tentative Bond Valency for Fe2 (III) . 3.14 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe3 (III) . 3.36 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe4 (III) . 2.99 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe5 (III) . 3.17 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe6 (III) . 3.35 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe7 (III) . 3.73 Info
2 ALERT level A = Most likely a serious problem - resolve or explain 18 ALERT level B = A potentially serious problem, consider carefully 140 ALERT level C = Check. Ensure it is not caused by an omission or oversight 80 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 112 ALERT type 2 Indicator that the structure model may be wrong or deficient 30 ALERT type 3 Indicator that the structure quality may be low 84 ALERT type 4 Improvement, methodology, query or suggestion 9 ALERT type 5 Informative message, check
It is advisable to 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 purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. Publication of your CIF in IUCr journalsA 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 or IUCrData, 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. |
Datablock c2 - ellipsoid plot |
|