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zhangjing_hust铁杆木虫 (小有名气)
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[交流]
【求助】checkcif错误求助
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我在MS中将结构导出，然后在http://checkcif.iucr.org/里进行checkcif 基本信息及错误如下：求各位大侠帮助 Bond precision: = 0.0000 A Wavelength=0.71073 Cell: a=5.32800 b=5.32800 c=14.10420 alpha=90 beta=90 gamma=120 Temperature: 293 K Calculated Reported Volume 346.743 347 Space group R 3 c R3c Hall group R 3 -2"c ? Moiety formula O3 Sn Zn ? Sum formula O3 Sn Zn ZN1SN1O3 Mr 232.10 0.00 Dx,g cm-3 6.669 0.000 Z 6 6 Mu (mm-1) 20.881 0.000 F000 624.0 0.0 F000' 622.09 h,k,lmax Nref Tmin,Tmax Tmin' Correction method= Not given Data completeness= Theta(max)= R(reflections)= wR2(reflections)= S = Npar= 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 ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site. GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. GEOM007_ALERT_1_A _geom_angle_atom_site_label_3 is missing Label identifying the atom site 3. PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 0.00 Alert level B CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. Zn precedes Sn Sequence must be alphabetical for inorganic structures. CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. Sn precedes O Sequence must be alphabetical for inorganic structures. Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 0 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 0 Ang. PLAT151_ALERT_1_C No su (esd) Given on Volume .................... ? PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ... O1 PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ... O1 PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ... O1 PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found ! AlertAlert level A |
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fmopily
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2楼2010-03-25 08:06:15