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[ÇóÖú] Éó¸åÈËÎÊIs the compd really triclinic ?

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_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_cell_length_a                    9.7217(6)
_cell_length_b                    10.6264(6)
_cell_length_c                    11.6749(7)
_cell_angle_alpha                 63.7590(10)
_cell_angle_beta                  89.8230(10)
_cell_angle_gamma                 74.9970(10)
_cell_volume                      1036.25(11)
_cell_formula_units_Z             2
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hnthdht

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checkcif½á¹ûÈçÏ£¬A,B,C,D´íÎó¶¼Ã»Óа¡

Datablock: 4
Bond precision: C-C = 0.0056 A Wavelength=0.71073
Cell: a=9.7217(6) b=10.6264(6) c=11.6749(7)
alpha=63.759(1) beta=89.823(1) gamma=74.997(1)
Temperature: 298 K
Calculated Reported
Volume 1036.25(11) 1036.25(11)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula Mo4 O13, C12 H20 N4 ?
Sum formula C12 H20 Mo4 N4 O13 C12 H20 Mo4 N4 O13
Mr 812.08 812.08
Dx,g cm-3 2.603 2.603
Z 2 2
Mu (mm-1) 2.442 2.442
F000 784.0 784.0
F000¡¯ 770.53
h,k,lmax 12,13,14 12,13,14
Nref 4298 4210
Tmin,Tmax 0.711,0.783 0.696,0.792
Tmin¡¯ 0.670
Correction method= NONE
Data completeness= 0.980 Theta(max)= 26.500
R(reflections)= 0.0273( 3914) wR2(reflections)= 0.0664( 4210)
S = 1.072 Npar= 300
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 G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT154_ALERT_1_G The su¡¯s on the Cell Angles are Equal .......... 0.00100 Deg.
PLAT432_ALERT_2_G Short Inter X...Y Contact O12 .. C4 .. 2.97 Ang.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
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5Â¥: Originally posted by r2rr2r at 2012-05-06 22:21:21:
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hnthdht: ½ð±Ò+1, ¡ïÓаïÖú, ¸Ðл 2012-05-08 10:53:09
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