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【答案】应助回帖
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zcy881223: 金币+20, ★★★很有帮助 2015-04-12 07:45:47
lijunjie84: 金币+5, 辛苦 2015-04-13 00:08:01
数据 没有测好 结构很明显 有几个明显的A 错误
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.293
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.293 Report
Bond precision: O- B = 0.0137 A Wavelength=0.71073
Cell: a=9.4010(19) b=11.745(2) c=19.332(4)
alpha=90 beta=90 gamma=90
Temperature: 293 K
Calculated Reported
Volume 2134.5(7) 2134.5(7)
Space group P b c a ?
Hall group -P 2ac 2ab ?
Moiety formula B2 Co O13 P3, P, K ?
Sum formula B2 Co K O13 P4 C0 H0 B0 Co K0 N0 Na3 O14 P3
Mr 451.53 444.81
Dx,g cm-3 2.810 2.768
Z 8 8
Mu (mm-1) 2.674 2.265
F000 1760.0 1736.0
F000' 1768.65
h,k,lmax 11,14,23 11,14,23
Nref 1896 1887
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= 0.995 Theta(max)= 25.090
R(reflections)= 0.0862( 1259) wR2(reflections)= 0.2244( 1887)
S = 1.203 Npar= 175
--------------------------------------------------------------------------------
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
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.293
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.293 Report
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 18.08 %
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do !
--------------------------------------------------------------------------------Alert level B
CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.
H precedes B
Sequence must be alphabetical for inorganic structures.
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 6.72 Check
--------------------------------------------------------------------------------Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do !
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check
PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check |
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