Datablock: Salt II
Bond precision: / C-C = 0.0089 A / Wavelength=0.71073Cell: / a=7.5510(12) / b=10.474(2) / c=13.943(3)
alpha=98.763(16) / beta=95.754(15) / gamma=97.518(15)
Temperature: / 296 K
Calculated / Reported
Volume / 1072.3(4) / 1072.4(3)
Space group / P -1 / P-1
Hall group / -P 1 / ?
Moiety formula / C9 H8 O5, C9 H7 O5, C5 H6 N / ?
Sum formula / C23 H21 N O10 / C23 H21 N O10
Mr / 471.41 / 471.41
Dx,g cm-3 / 1.460 / 1.460
Z / 2 / 2
Mu (mm-1) / 0.116 / 0.116
F000 / 492.0 / 492.0
F000' / 492.31
h,k,lmax / 9,12,16 / 9,12,16
Nref / 3890 / 3879
Tmin,Tmax / 0.966,0.974 / 0.966,0.974
Tmin' / 0.966
Correction method= # Reported T Limits: Tmin=0.966 Tmax=0.974 AbsCorr = MULTI-SCAN
Data completeness= 0.997 / Theta(max)= 25.250
R(reflections)= 0.0860( 1811) / wR2(reflections)= 0.1834( 3879)
S = 1.111 / Npar= 310
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 %
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.55 Report
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.0089 Ang.
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ...... 4 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT093_ALERT_1_G No su's on H-positions, refinement reported as .mixed Check
PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
Datablock: Cocrystal III
Bond precision: / C-C = 0.0033 A / Wavelength=0.71073Cell: / a=7.6699(6) / b=8.9654(8) / c=9.0521(8)
alpha=76.802(8) / beta=80.215(7) / gamma=89.098(7)
Temperature: / 296 K
Calculated / Reported
Volume / 597.03(9) / 597.03(9)
Space group / P -1 / P-1
Hall group / -P 1 / ?
Moiety formula / 2(C9 H8 O5), C9 H7 N / ?
Sum formula / C27 H23 N O10 / C27 H23 N O10
Mr / 521.46 / 521.46
Dx,g cm-3 / 1.450 / 1.450
Z / 1 / 1
Mu (mm-1) / 0.112 / 0.112
F000 / 272.0 / 272.0
F000' / 272.17
h,k,lmax / 9,10,10 / 9,10,10
Nref / 2167 / 2156
Tmin,Tmax / 0.967,0.977 / 0.967,0.977
Tmin' / 0.967
Correction method= # Reported T Limits: Tmin=0.967 Tmax=0.977 AbsCorr = MULTI-SCAN
Data completeness= 0.995 / Theta(max)= 25.250
R(reflections)= 0.0442( 1620) / wR2(reflections)= 0.1253( 2156)
S = 0.958 / Npar= 198
Alert level A
PLAT417_ALERT_2_A Short Inter D-H..H-D H4 ..H4 ..0.88 Ang.
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent HUiso(max)/Uiso(min) ... 5.5 Ratio
PLAT241_ALERT_2_C High Ueq as Compared to Neighborsfor ..... C10 Check
PLAT245_ALERT_2_CU(iso) H1N Smaller than U(eq) C10A by ... 0.016 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 Note
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ...... 1 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT300_ALERT_4_G Atom Site Occupancy of *N1 is Constrained at 0.500 Check
And 2 other PLAT300 Alerts
More ...
PLAT301_ALERT_3_G Main Residue Disorder ...... Percentage = 8 Note
PLAT432_ALERT_2_G Short Inter X...Y Contact O5 .. C10A .. 2.87 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 24 Check
C10A -C13 -N1 1.555 1.555 1.555 11.10 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 28 Check
N1 -C10 -C10A 1.555 1.555 1.555 7.60 Deg.
PLAT793_ALERT_4_G The Model has Chirality at C10A (Centro SPGR) S Verify
Datablock: Cocrystal IV
Bond precision: / C-C = 0.0043 A / Wavelength=0.71073Cell: / a=7.7934(5) / b=8.6548(7) / c=10.7658(8)
alpha=100.178(6) / beta=95.315(5) / gamma=92.523(6)
Temperature: / 296 K
Calculated / Reported
Volume / 710.30(9) / 710.30(9)
Space group / P -1 / P -1
Hall group / -P 1 / ?
Moiety formula / C9 H8 O5, C6 H6 N2 O / ?
Sum formula / C15 H14 N2 O6 / C15 H14 N2 O6
Mr / 318.28 / 318.28
Dx,g cm-3 / 1.488 / 1.488
Z / 2 / 2
Mu (mm-1) / 0.117 / 0.117
F000 / 332.0 / 332.0
F000' / 332.20
h,k,lmax / 9,10,12 / 9,10,12
Nref / 2576 / 2510
Tmin,Tmax / 0.964,0.977 / 0.964,0.977
Tmin' / 0.964
Correction method= # Reported T Limits: Tmin=0.964 Tmax=0.977 AbsCorr = MULTI-SCAN
Data completeness= 0.974 / Theta(max)= 25.240
R(reflections)= 0.0562( 1452) / wR2(reflections)= 0.1160( 2510)
S = 1.126 / Npar= 210
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ...... 0.974 Note
PLAT230_ALERT_2_CHirshfeld Test Diff for O5 -- C9 .. 6.5 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.3 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.0 Note
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.0043 Ang.
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ...... 4 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT093_ALERT_1_G No su's on H-positions, refinement reported as .mixed Check
Datablock: Cocrystal V
Bond precision: / C-C = 0.0048 A / Wavelength=0.71073Cell: / a=11.4675(7) / b=12.0693(8) / c=14.3043(9)
alpha=74.990(6) / beta=66.587(6) / gamma=64.482(6)
Temperature: / 296 K
Calculated / Reported
Volume / 1630.3(2) / 1630.32(17)
Space group / P -1 / P -1
Hall group / -P 1 / ?
Moiety formula / C9 H8 O5, C7 H8 N4 O2 / ?
Sum formula / C16 H16 N4 O7 / C16 H16 N4 O7
Mr / 376.33 / 376.33
Dx,g cm-3 / 1.533 / 1.533
Z / 4 / 4
Mu (mm-1) / 0.123 / 0.123
F000 / 784.0 / 784.0
F000' / 784.45
h,k,lmax / 13,14,16 / 13,14,16
Nref / 5730 / 5597
Tmin,Tmax / 0.964,0.971 / 0.964,0.971
Tmin' / 0.964
Correction method= # Reported T Limits: Tmin=0.964 Tmax=0.971 AbsCorr = MULTI-SCAN
Data completeness= 0.977 / Theta(max)= 25.000
R(reflections)= 0.0485( 4195) / wR2(reflections)= 0.1328( 5597)
S = 1.331 / Npar= 503
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ...... 0.977 Note
PLAT241_ALERT_2_C High Ueq as Compared to Neighborsfor ..... O3 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.8 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.0048 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N8 - H8AB .. 1.01 Ang.
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ...... 4 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 3 Units
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ...... 0.00600 Degree
PLAT432_ALERT_2_G Short Inter X...Y Contact O2 .. C28 .. 2.94 Ang.
PLAT432_ALERT_2_G Short Inter X...Y Contact O7 .. C32 .. 2.85 Ang.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 2 Note
Datablock Salt II - ellipsoid plotPLATON version of 21/06/2015; check.def file version of 21/06/2015
Datablock Cocrystal III - ellipsoid plotPLATON version of 21/06/2015; check.def file version of 21/06/2015
Datablock Cocrystal IV - ellipsoid plotPLATON version of 21/06/2015; check.def file version of 21/06/2015
Datablock Cocrystal V - ellipsoid plot