1
Compound 2
2
checkCIF/PLATON (standard)
3
4
Structure factors have been supplied for datablock(s) P1bar
5
6
7
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.
8
9
10
11
No syntax errors found.
Please wait while processing ....
report
12
Datablock: P1bar
13
20
21
22
CIF dictionary
Interpreting this
Structure factor report
Bond precision:
C-C = 0.0069 A
Wavelength=1.54178
Cell:
a=10.5615(2)
b=14.7076(3)
c=14.9070(3)
alpha=100.746(1) beta=102.254(1) gamma=95.967(1)
Temperature: 100 K
Calculated
Reported
Volume
2198.15(8)
2198.15(8)
Space group
P -1
P -1
Hall group
-P 1
-P 1
C45 H34 Mn O5 P2 Pd, B F4, C
C45 H34 Mn O5 P2 Pd, B F4, C
Moiety formula
H2 Cl2
H2 Cl2
Sum formula
C46 H36 B Cl2 F4 Mn O5 P2 Pd
C46 H36 B Cl2 F4 Mn O5 P2 Pd
Mr
1049.74
1049.74
Dx,g cm-3
1.586
1.586
Z
2
2
Mu (mm-1)
7.984
7.984
F000
1056.0
1056.0
F000'
1060.65
h,k,lmax
12,17,17
12,17,17
Nref
7841
7595
Tmin,Tmax
0.100,0.384
0.135,0.447
Tmin'
0.019
Correction method= NUMERICAL
Data completeness= 0.969
Theta(max)= 66.996
R(reflections)= 0.0532( 6984)
wR2(reflections)= 0.1473( 7595)
S = 1.019
Npar= 559
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
Click on the hyperlinks for more details of the test.
Alert level C
PLAT019_ALERT_1_C
PLAT244_ALERT_4_C
PLAT244_ALERT_4_C
PLAT911_ALERT_3_C
PLAT971_ALERT_2_C
eA-3
PLAT972_ALERT_2_C
eA-3
PLAT972_ALERT_2_C
eA-3
Check _diffrn_measured_fraction_theta_full/_max
Low
'Solvent' Ueq as Compared to Neighbors of
Low
'Solvent' Ueq as Compared to Neighbors of
Missing # FCF Refl Between THmin & STh/L= 0.597
Large Calcd. Non-Metal Positive Residual Density
0.985
B1
C46
246
1.53
Large Calcd. Non-Metal Negative Residual Density
-1.60
Large Calcd. Non-Metal Negative Residual Density
-1.57
Alert level G
PLAT005_ALERT_5_G
Do !
PLAT083_ALERT_2_G
PLAT154_ALERT_1_G
Deg.
PLAT232_ALERT_2_G
su
PLAT909_ALERT_3_G
86 %
No _iucr_refine_instructions_details
in the CIF
?
SHELXL Second Parameter in WGHT Unusually Large.
The su's on the Cell Angles are Equal ..........
6.83
0.00100
Hirshfeld Test Diff (M-X)
Mn1
--
C1
..
6.5
Percentage of Observed Data at Theta(Max) still
0 ALERT
0 ALERT
7 ALERT
oversight
5 ALERT
level A = Most likely a serious problem - resolve or explain
level B = A potentially serious problem, consider carefully
level C = Check. Ensure it is not caused by an omission or
2 ALERT
5 ALERT
deficient
2 ALERT
2 ALERT
1 ALERT
type 1 CIF construction/syntax error, inconsistent or missing data
type 2 Indicator that the structure model may be wrong or
level G = General information/check it is not something unexpected
type 3 Indicator that the structure quality may be low
type 4 Improvement, methodology, query or suggestion
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 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.
62
63
PLATON version of 01/06/2013; check.def file version of 24/05/2013
Datablock P1bar - ellipsoid plot
64
65
66
67
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entr
68
Compound 3
69
checkCIF/PLATON (standard)
70
71
Structure factors have been supplied for datablock(s) p21onc
72
73
74
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.
75
76
77
78
No syntax errors found.
Please wait while processing ....
report
79
Datablock: p21onc
80
87
88
89
90
91
CIF dictionary
Interpreting this
Structure factor report
Bond precision:
C-C = 0.0048 A
Wavelength=1.54178
Cell:
a=12.6692(2)
b=10.5446(2)
c=13.4483(2)
alpha=90
beta=115.115(1) gamma=90
Temperature: 100 K
Calculated
Reported
Volume
1626.73(5)
1626.73(5)
Space group
P 21/c
P2(1)/c
Hall group
-P 2ybc
?
Moiety formula
C17 H16 Mn O5 Rh
C17 H16 Mn O5 Rh
Sum formula
C17 H16 Mn O5 Rh
C17 H16 Mn O5 Rh
Mr
458.15
458.15
Dx,g cm-3
1.871
1.871
Z
4
4
Mu (mm-1)
14.743
14.743
F000
912.0
912.0
F000'
912.75
h,k,lmax
15,12,16
15,12,16
Nref
2895
2885
Tmin,Tmax
0.036,0.052
0.090,0.154
Tmin'
0.004
Correction method= NUMERICAL
Data completeness= 0.997
Theta(max)= 66.990
R(reflections)= 0.0251( 2850)
wR2(reflections)= 0.0690( 2885)
S = 1.009
Npar= 217
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.
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=
0.597
11
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF
Do !
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1
-- C1
..
su
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1
-- C3
..
su
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4
-C9
Ang.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #
C3 -MN1 -C1 -O1
97.00 7.00
1.555
1.555
1.555
And 23 other PLAT710 Alerts
More ...
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still
96 %
?
5.4
6.3
1.42
11
1.555
0 ALERT
0 ALERT
1 ALERT
oversight
29 ALERT
level A = Most likely a serious problem - resolve or explain
level B = A potentially serious problem, consider carefully
level C = Check. Ensure it is not caused by an omission or
0 ALERT
3 ALERT
deficient
2 ALERT
24 ALERT
1 ALERT
type 1 CIF construction/syntax error, inconsistent or missing data
type 2 Indicator that the structure model may be wrong or
level G = General information/check it is not something unexpected
type 3 Indicator that the structure quality may be low
type 4 Improvement, methodology, query or suggestion
type 5 Informative message, check
123
124
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, 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.
125
126
PLATON version of 01/06/2013; check.def file version of 24/05/2013
Datablock p21onc - ellipsoid plot
127
128
129
130
131
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
132
Compound 4
133
checkCIF/PLATON (standard)
134
135
Structure factors have been supplied for datablock(s) P21onc
136
137
138
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.
139
140
141
142
No syntax errors found.
Please wait while processing ....
report
143
Datablock: P21onc
144
151
152
153
154
155
CIF dictionary
Interpreting this
Structure factor report
Bond precision:
C-C = 0.0030 A
Wavelength=1.54178
Cell:
a=10.2700(2)
b=7.6626(2)
c=12.2814(3)
alpha=90
beta=99.556(1) gamma=90
Temperature: 150 K
Calculated
Reported
Volume
953.07(4)
953.07(4)
Space group
P 21/c
P 21/c
Hall group
-P 2ybc
-P 2ybc
Moiety formula
C18 H8 Cu Mn2 O10
C18 H8 Cu Mn2 O10
Sum formula
C18 H8 Cu Mn2 O10
C18 H8 Cu Mn2 O10
Mr
557.67
557.66
Dx,g cm-3
1.943
1.943
Z
2
2
Mu (mm-1)
12.451
12.451
F000
550.0
550.0
F000'
545.65
h,k,lmax
12,9,14
12,9,14
Nref
1705
1682
Tmin,Tmax
0.093,0.092
0.078,0.198
Tmin'
0.003
Correction method= NUMERICAL
Data completeness= 0.987
Theta(max)= 66.969
R(reflections)= 0.0258( 1648)
wR2(reflections)= 0.0687( 1682)
S = 1.074
Npar= 143
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.
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
Alert level C
PLAT019_ALERT_1_C Check _diffrn_measured_fraction_theta_full/_max
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.597
0.983
24
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF
Do !
PLAT230_ALERT_2_G Hirshfeld Test Diff for
O2
-- C2
..
su
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1
-- C1
..
su
And 2 other PLAT232 Alerts
More ...
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still
97 %
?
6.7
8.1
0 ALERT
0 ALERT
2 ALERT
oversight
6 ALERT
level A = Most likely a serious problem - resolve or explain
level B = A potentially serious problem, consider carefully
level C = Check. Ensure it is not caused by an omission or
1 ALERT
4 ALERT
deficient
2 ALERT
0 ALERT
1 ALERT
type 1 CIF construction/syntax error, inconsistent or missing data
type 2 Indicator that the structure model may be wrong or
level G = General information/check it is not something unexpected
type 3 Indicator that the structure quality may be low
type 4 Improvement, methodology, query or suggestion
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 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.
186
187
PLATON version of 01/06/2013; check.def file version of 24/05/2013
Datablock P21onc - ellipsoid plot
188
189
190
191
192
193
194
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry