| 查看: 834 | 回复: 14 | ||
[求助]
重金酬谢，望各位高手帮忙解一晶体！
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| 重金酬谢，望各位高手帮忙解一晶体！只要R1值在0.07以下，S值越接近1越好，没有A类错误就行了。先谢谢了1[ Last edited by Giji521 on 2012-9-6 at 21:14 ] |
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yytsnake
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Giji521: 回帖置顶 2012-09-07 16:25:23
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如果混有Cl离子，结果会是这样的： --------------------------------------------------------------------------------------------- Data completeness= 0.989 Theta(max)= 26.370 R(reflections)= 0.0465( 3790) wR2(reflections)= 0.1516( 4348) S = 1.059 Npar= 268 ----------------------------------------------------------------------------------------------- Alert level A PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? --------------------------------------------------------------------------------------------- Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? ----------------------------------------------------------------------------------------------- Alert level C PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.18 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0068 Ang |
14楼2012-09-07 16:22:30
2楼2012-09-07 01:05:33
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huangpeking 
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yytsnake
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7楼2012-09-07 14:01:17
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
linhua0402313: 金币+2, 高手啊，单看数据很完美啊，欢迎常来晶体板块 2012-09-07 15:05:30
Giji521: 金币+200, ★★★★★最佳答案 2012-09-07 16:19:45
感谢参与，应助指数 +1
linhua0402313: 金币+2, 高手啊，单看数据很完美啊，欢迎常来晶体板块 2012-09-07 15:05:30
Giji521: 金币+200, ★★★★★最佳答案 2012-09-07 16:19:45
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能给1000金币吗？我解的结果可以达到你的要求。 Correction method= Not given Data completeness= 0.996 Theta(max)= 25.000 R(reflections)= 0.0638( 3367) wR2(reflections)= 0.2028( 3769) S = 1.056 Npar= 269 -------------------------------------------------------------------------------- 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 SYMM003_ALERT_1_A _symmetry_space_group_name_H-M is missing Space-group symbol, including unique axis. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT009_ALERT_1_A No crystal dimensions have been given. The following tests will not be performed. CRYSS_01,CRYSS_02 EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match the min, mid and max definitions EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 854.83 PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 74.27 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) ... ? PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? --------------------------------------------------------------------------------Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as . mixed --------------------------------------------------------------------------------Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as Not Given PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.54 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0110 Ang -------------------------------------------------------------------------------- |
8楼2012-09-07 14:50:52
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10楼2012-09-07 15:22:46