单斜的空间群,但是是正交的晶胞参数,参数和空间群对不上?
2016-09-01技术资料
单斜的空间群,但是是正交的晶胞参数,参数和空间群对不上?
配体结构图如下
配体没给错吧？是按单斜收的么？
肿么又是按正交收的，该按单斜收。。。对称性收高了居然还能解出来，多亏了数据富裕度高。。。
数据收的很好，解析就看个人了
checkCIF/PLATON (standard)
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You have not supplied any structure factors. As a result the full set of tests cannot be run.
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 dictionaryPlease wait while processing .... Interpreting this reportDatablock: y201m
--------------------------------------------------------------------------------
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=10.7709(4) b=15.7784(5) c=24.8707(7)
alpha=90 beta=91.974(8) gamma=90
Temperature: 298 K
Calculated Reported
Volume 4224.2(2) 4224.2(2)
Space group P 21/c ?
Hall group -P 2ybc ?
Moiety formula C40 H58 N3, 0.5(Cl6 Co2) ?
Sum formula C40 H58 Cl3 Co N3 C40 H58 Cl3 Co N3
Mr 746.17 746.17
Dx,g cm-3 1.173 1.173
Z 4 4
Mu (mm-1) 0.625 0.625
F000 1588.0 1588.0
F000' 1591.55
h,k,lmax 12,18,29 12,18,29
Nref 7442 7419
Tmin,Tmax 0.914,0.934 0.907,0.934
Tmin' 0.905
Correction method= ?
Data completeness= 0.997 Theta(max)= 25.010
R(reflections)= 0.0512( 5531) wR2(reflections)= 0.1329( 7419)
S = 1.032 Npar= 460
--------------------------------------------------------------------------------
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
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
--------------------------------------------------------------------------------Alert level C
PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do !
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.5 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.0 Ratio
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C7 Check
And 2 other PLAT242 Alerts
More ...PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C19 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C34 Check
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Co1 Check
PLAT413_ALERT_2_C Short Inter XH3 .. XHn H9C .. H38E .. 2.00 Ang.
--------------------------------------------------------------------------------Alert level G
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 24 Report
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with P21/c Check
PLAT230_ALERT_2_G Hirshfeld Test Diff for N1 -- C37 .. 7.0 su
PLAT230_ALERT_2_G Hirshfeld Test Diff for N2 -- C37 .. 6.5 su
PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 5 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 127 Note
PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
-------------------------------------------------------------------------------- 3 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
10 ALERT level G = General information/check it is not something unexpected
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
2 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 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.
--------------------------------------------------------------------------------
PLATON version of 20/08/2014; check.def file version of 18/08/2014 Datablock y201m - ellipsoid plot
--------------------------------------------------------------------------------
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
--------------------------------------------------------------------------------
You have not supplied any structure factors. As a result the full set of tests cannot be run.
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 dictionaryPlease wait while processing .... Interpreting this reportDatablock: y201m
--------------------------------------------------------------------------------
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=10.7709(4) b=15.7784(5) c=24.8707(7)
alpha=90 beta=91.974(8) gamma=90
Temperature: 298 K
Calculated Reported
Volume 4224.2(2) 4224.2(2)
Space group P 21/c ?
Hall group -P 2ybc ?
Moiety formula C40 H58 N3, 0.5(Cl6 Co2) ?
Sum formula C40 H58 Cl3 Co N3 C40 H58 Cl3 Co N3
Mr 746.17 746.17
Dx,g cm-3 1.173 1.173
Z 4 4
Mu (mm-1) 0.625 0.625
F000 1588.0 1588.0
F000' 1591.55
h,k,lmax 12,18,29 12,18,29
Nref 7442 7419
Tmin,Tmax 0.914,0.934 0.907,0.934
Tmin' 0.905
Correction method= ?
Data completeness= 0.997 Theta(max)= 25.010
R(reflections)= 0.0512( 5531) wR2(reflections)= 0.1329( 7419)
S = 1.032 Npar= 460
--------------------------------------------------------------------------------
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
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
--------------------------------------------------------------------------------Alert level C
PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do !
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.5 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.0 Ratio
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C7 Check
And 2 other PLAT242 Alerts
More ...PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C19 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C34 Check
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Co1 Check
PLAT413_ALERT_2_C Short Inter XH3 .. XHn H9C .. H38E .. 2.00 Ang.
--------------------------------------------------------------------------------Alert level G
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 24 Report
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check
PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with P21/c Check
PLAT230_ALERT_2_G Hirshfeld Test Diff for N1 -- C37 .. 7.0 su
PLAT230_ALERT_2_G Hirshfeld Test Diff for N2 -- C37 .. 6.5 su
PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 5 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 127 Note
PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
-------------------------------------------------------------------------------- 3 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
10 ALERT level G = General information/check it is not something unexpected
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
2 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 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.
--------------------------------------------------------------------------------
PLATON version of 20/08/2014; check.def file version of 18/08/2014 Datablock y201m - ellipsoid plot
--------------------------------------------------------------------------------
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
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