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zcy881223

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[求助] 求大神解晶体！！！急急急已有3人参与

晶体可能有的元素：K, Co, B, P, H, O
可能的配体：水
理论分析晶体结构可能为：K2[CoB2P3O12(OH)]

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2015-04-11 11:22:56, 526.61 K

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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