checkCIF/PLATON report
Structure factors have been supplied for datablock(s) cn-dppp-pd-cl2-1-05
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE
FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED
CRYSTALLOGRAPHIC REFEREE.
No syntax errors found.
CIF dictionary
Interpreting this report
Datablock: cn-dppp-pd-cl2-1-05
Bond precision:
Cell:
Temperature:
Volume
Space group
Hall group
Moiety formula
Sum formula
Mr
Dx,g cm-3
Z
Mu (mm-1)
F000
F000’
h,k,lmax
Nref
Tmin,Tmax
Tmin’
C-C = 0.0032 A
a=26.5730(7)
alpha=90
100 K
Wavelength=0.70000
b=10.464(4)
beta=111.555(3)
Calculated
6652(3)
P 21/c
-P 2ybc
2(C31 H22 Cl2 N4 P2 Pd),
C4 H10 O, C H3 N O2
C67 H57 Cl4 N9 O3 P4 Pd2
1514.70
1.513
4
0.805
3064.0
3060.56
36,14,35
17903
0.851,0.886
0.851
c=25.7220(13)
gamma=90
Reported
6652(3)
P 21/c
-P 2ybc
2(C31 H22 Cl2 N4 P2 Pd),
C4 H10 O, C H3 N O2
C67 H57 Cl4 N9 O3 P4 Pd2
1514.69
1.512
4
0.806
3064.0
36,14,35
17737
0.695,1.105
Correction method= # Reported T Limits: Tmin=0.695 Tmax=1.105
AbsCorr = REFDELF
Data completeness= 0.991
Theta(max)= 28.649
R(reflections)= 0.0454( 17007)
wR2(reflections)= 0.1453( 17737)
S = 1.026
Npar= 803
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
PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem.
C
95 %Fit
Author Response: The two independent complex molecules are indeed
(almost exactly) related by a (1/2 1/2 0) translation, but the ether and
nitromethane solvent molecules are not (and couldn’t be), thus preventing
the possible additional symmetry.
Alert level C
PLAT019_ALERT_1_C
PLAT243_ALERT_4_C
PLAT244_ALERT_4_C
PLAT244_ALERT_4_C
PLAT244_ALERT_4_C
PLAT911_ALERT_3_C
PLAT918_ALERT_3_C
PLAT971_ALERT_2_C
PLAT971_ALERT_2_C
PLAT971_ALERT_2_C
_diffrn_measured_fraction_theta_full/*_max < 1.0
High
’Solvent’ Ueq as Compared to Neighbors of
Low
’Solvent’ Ueq as Compared to Neighbors of
Low
’Solvent’ Ueq as Compared to Neighbors of
Low
’Solvent’ Ueq as Compared to Neighbors of
Missing # FCF Refl Between THmin & STh/L= 0.600
Reflection(s) with I(obs) much Smaller I(calc) .
Check Calcd Residual Density 0.66A From
Pd1
Check Calcd Residual Density 0.66A From
Pd2
Check Calcd Residual Density 0.13A From
C31
0.996
C31
O31
C33
N41
151
2
2.26
1.90
1.69
Report
Check
Check
Check
Check
Report
Check
eA-3
eA-3
eA-3
5
7.29
2
2
9.0
7.7
5.5
C41
7
1
15
150
4
0.146
0.100
-1.014
Note
Why ?
Report
Report
s.u.
s.u.
s.u.
Check
Note
Note
Note
Note
Note
Check
Check
Check
Alert level G
ABSMU01_ALERT_1_G Calculation of _exptl_absorpt_correction_mu
not performed for this radiation type.
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records
PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pd1
-- Cl11
..
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pd2
-- Cl21
..
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pd2
-- P22
..
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density
PLAT984_ALERT_1_G The Cl-f’=
0.147 Deviates from the B&C-Value
PLAT984_ALERT_1_G The P-f’=
0.101 Deviates from the B&C-Value
PLAT984_ALERT_1_G The Pd-f’=
-1.022 Deviates from the B&C-Value
0
1
10
17
ALERT
ALERT
ALERT
ALERT
level
level
level
level
5
11
4
8
0
ALERT
ALERT
ALERT
ALERT
ALERT
type
type
type
type
type
1
2
3
4
5
A
B
C
G
=
=
=
=
Most likely a serious problem - resolve or explain
A potentially serious problem, consider carefully
Check. Ensure it is not caused by an omission or oversight
General information/check it is not something unexpected
CIF construction/syntax error, inconsistent or missing data
Indicator that the structure model may be wrong or deficient
Indicator that the structure quality may be low
Improvement, methodology, query or suggestion
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 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 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 journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to
CIF submission.
PLATON version of 11/08/2016; check.def file version of 04/08/2016
Datablock cn-dppp-pd-cl2-1-05 - ellipsoid plot