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春天的飞翔鸟

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[求助] A、B类错误求助已有1人参与

这个晶体的溶剂是DMF和水，但解来解去，空腔中的溶剂都解不出DMF，很奇怪，又找不出毛病，

检测后出现的非填写性A类错误，我感觉是无序造成的，但能力有限，试了一些方法，没有搞定，附上晶体文件，恳请大神施以援手将非填写性A、B类错误消除掉，急用，万分感谢。 @lich666Bond precision: C-C = 0.0091 A Wavelength=0.71073
Cell: a=32.371(7) b=7.3387(16) c=23.131(5)
alpha=90 beta=120.471(2) gamma=90
Temperature: 293 K
Calculated Reported
Volume 4736.1(18) 4736.0(18)
Space group C 2/c ?
Hall group -C 2yc ?
Moiety formula 2(C20 H15 Cu F6 N O5), C4 H10 N ?
Sum formula C44 H40 Cu2 F12 N3 O10 C2.63 H2.50 Cu0.13 F0.75 N0.31 O0.63
Mr 1125.89 70.62
Dx,g cm-3 1.579 1.585
Z 4 64
Mu (mm-1) 1.004 1.006
F000 2284.0 2292.0
F000' 2288.10
h,k,lmax 38,8,27 38,8,27
Nref 4039 4023
Tmin,Tmax
Tmin'
Correction method= Not given
Data completeness= 0.996 Theta(max)= 24.680
R(reflections)= 0.0608( 2632) wR2(reflections)= 0.1442( 4023)
S = 0.994 Npar= 324
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
DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
         Diffractometer make and type. Replaces _diffrn_measurement_type.
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........    Please Do !
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value ....    Please Do !
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ......    Please Do !
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ......    Please Do !
PLAT241_ALERT_2_A High 'MainMol' Ueq as Compared to Neighbors of       C29 Check
Alert level B
PLAT220_ALERT_2_B Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range       8.4 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for O1    --  C29    ..    12.3 s.u.
PLAT234_ALERT_4_B Large Hirshfeld Difference N2    --  C24    ..    0.28 Ang.
PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of       O1 Check
PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of       N2 Check
PLAT411_ALERT_2_B Short Inter H...H Contact  H8A ..  H16    ..    1.93 Ang.
PLAT412_ALERT_2_B Short Intra XH3 .. XHn    H18B ..  H18B ..    1.79 Ang.
Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
            outside the range 0.99 <> 1.01
         Calculated value of mu =    1.041
         Value of mu given    =    1.006
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
         Absolute value of the parameter shift to su ratio given 0.060
         Additional refinement cycles may be required.
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
         Calculated sin(theta_max)/wavelength = 0.5875
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ    Please Check
PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by ..    4.03 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
PLAT080_ALERT_2_C Maximum Shift/Error ............................    0.06 Why ?
PLAT213_ALERT_2_C Atom C29          has ADP max/min Ratio .....       4.0 prolat
PLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range       7.1 Ratio
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of       Cu1 Check
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of       N3 Check
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ............... 0.00911 Ang.
PLAT361_ALERT_2_C Long C(sp3)-C(sp3) Bond C8    - C8_e ..    1.72 Ang.

[ Last edited by 春天的飞翔鸟 on 2016-12-10 at 18:50 ]

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附件 1 : checkcif.pdf

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1楼 2016-12-10 18:48:45

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春天的飞翔鸟

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引用回帖:

5楼: Originally posted by lich666 at 2016-12-10 20:44:00
你diamond老了点，用3.2k就能画了

明白了，这就来换，再次感谢

赞一下

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6楼2016-12-10 20:59:23

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