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Datablock: 1 Bond precision: C-C = 0.0295 A Wavelength=0.71073 Cell: a=7.4456(15) b=15.152(3) c=16.021(3) alpha=77.67(3) beta=89.97(3) gamma=75.84(3) Temperature: 293 K Calculated Reported Volume 1709.5(7) 1709.5(6) Space group P 1 ? Hall group P 1 ? Moiety formula C28 H12 Ca2 O21 S2, C28 H9 Ca2 O21 S2 ? Sum formula C56 H21 Ca4 O42 S4 C H Ca O S Mr 1654.33 101.16 Dx,g cm-3 1.607 1.867 Z 1 19 Mu (mm-1) 0.545 2.075 F000 837.0 969.0 F000' 838.96 h,k,lmax 8,18,19 8,18,19 Nref 5997[ 11994] 11389 Tmin,Tmax Tmin' Correction method= Not given Data completeness= 1.90/0.95 Theta(max)= 25.000 R(reflections)= 0.1170( 7055) wR2(reflections)= 0.2801( 11389) S = 1.268 Npar= 955 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 SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.984 Additional refinement cycles may be required. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 101.16 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 73.75 Perc. PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ? PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ? PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ? PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.98 PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. C2/c PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? |
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hkh821227
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2Â¥2011-10-31 00:13:31
hkh821227
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3Â¥2011-10-31 00:14:56
huahua1216
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lichun1210(½ð±Ò+1): ¸Ðл»ØÌû½»Á÷~ 2011-10-31 10:37:18
hkh821227(½ð±Ò+20): ÄãµÄ´ð°¸¸øÎÒÒѾ½â¾öAÀàÎÊÌâ 2011-10-31 17:52:08
lichun1210(½ð±Ò+1): ¸Ðл»ØÌû½»Á÷~ 2011-10-31 10:37:18
hkh821227(½ð±Ò+20): ÄãµÄ´ð°¸¸øÎÒÒѾ½â¾öAÀàÎÊÌâ 2011-10-31 17:52:08
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4Â¥2011-10-31 08:46:54
hkh821227
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5Â¥2011-10-31 10:34:46
huahua1216
ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)
- CMEI: 1
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lichun1210(½ð±Ò+1): ÎÊÌâÒѽâ¾ö~ 2011-10-31 10:37:30
lichun1210(½ð±Ò+1): ÎÊÌâÒѽâ¾ö~ 2011-10-31 10:37:30
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6Â¥2011-10-31 10:36:21
hkh821227
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7Â¥2011-10-31 11:11:43
gege820530
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8Â¥2011-10-31 13:34:55
bianlijing
½ð³æ (ÕýʽдÊÖ)
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9Â¥2011-11-01 16:28:14













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