checkCIF/PLATON (full publication check)
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Datablock: I
Bond precision: / C-C = 0.0058 A / Wavelength=0.71073Cell: / a=15.1451(3) / b=15.1703(3) / c=26.1615(5)
alpha=90 / beta=90 / gamma=90
Temperature: / 296 K
Calculated / Reported
Volume / 6010.8(2) / 6010.8(2)
Space group / P b c a / Pbca
Hall group / -P 2ac 2ab / ?
Moiety formula / C29 H26.50 N4 O2 Zn, F6 P, H2 O / ?
Sum formula / C29 H28.50 F6 N4 O3 P Zn / C29 H29 F6 N4 O3 P Zn
Mr / 691.42 / 691.89
Dx,g cm-3 / 1.528 / 1.489
Z / 8 / 8
Mu (mm-1) / 0.946 / 0.941
F000 / 2828.0 / 2752.0
F000' / 2832.60
h,k,lmax / 19,19,33 / 19,19,33
Nref / 6777 / 6716
Tmin,Tmax / 0.883,0.945 / 0.834,0.946
Tmin' / 0.828
Correction method= NONE
Data completeness= 0.991 / Theta(max)= 27.300
R(reflections)= 0.0481( 4257) / wR2(reflections)= 0.1729( 6716)
S = 1.056 / Npar= 443
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 B
PLAT420_ALERT_2_B D-H Without Acceptor O6 - H120 ... Please Check
Alert level C
ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none.
However values have been given for Tmin and Tmax. Remove
these if an absorption correction has not been applied.
From the CIF: _exptl_absorpt_correction_T_min 0.834
From the CIF: _exptl_absorpt_correction_T_max 0.946
DENSD01_ALERT_1_C The ratio of the submitted crystal density and that
calculated from the formula is outside the range 0.99 > 1.01
Crystal density given = 1.489
Calculated crystal density = 1.529
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT044_ALERT_1_C Calculated and Reported Density Dx Differ by .. 0.0391 Check
PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent .... 1.529
PLAT048_ALERT_1_C MoietyFormula Not Given ...... Please Do !
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... Please Do !
PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14B .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference P1 -- F1 .. 0.16 Ang.
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C13 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C15 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C17 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C27 Check
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of F1 Check
PLAT245_ALERT_2_C U(iso) H120 Smaller than U(eq) O6 by ... 0.017 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 Note
PLAT303_ALERT_2_C Full Occupancy H-Atom H114 with # Connections 1.25 Check
PLAT350_ALERT_3_C Short C-H (X0.96,N1.08A) C13 - H114 ... 0.81 Ang.
PLAT350_ALERT_3_C Short C-H (X0.96,N1.08A) C15 - H112 ... 0.83 Ang.
PLAT354_ALERT_3_C Short O-H (X0.82,N0.98A) O6 - H120 ... 0.70 Ang.
PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...... Please Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles ...... Please Check
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:C29 H29 F6 N4 O3 P1 Zn1
Atom count from the _atom_site data: C29 H28.498 F6 N4 O3 P1 Zn1
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 8
From the CIF: _chemical_formula_sum C29 H29 F6 N4 O3 P Zn
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 232.00 232.00 0.00
H 232.00 227.98 4.02
F 48.00 48.00 0.00
N 32.00 32.00 0.00
O 24.00 24.00 0.00
P 8.00 8.00 0.00
Zn 8.00 8.00 0.00
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 Report
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4 Note
PLAT231_ALERT_4_G Hirshfeld Test (Solvent) F1 -- F8B .. 13.1 su
PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 Check
PLAT301_ALERT_3_G Main Residue Disorder ...... Percentage = 3 Note
PLAT302_ALERT_4_G Anion/Solvent Disorder ...... Percentage = 13 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ...... 12 Note
PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note