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xiaoyiliang木虫 (正式写手)
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[求助]
求解单晶，所有原子命名好，大的Q峰不知道怎么处理 已有2人参与
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| 晶体精修，原子命名完之后，不知道怎么处理好。 |
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2015-05-11 22:11:39, 4.04 M
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calebby
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【答案】应助回帖
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感谢参与，应助指数 +1
xiaoyiliang: 金币+50, ★★★★★最佳答案, 谢谢啦！ 2015-10-10 09:15:06
感谢参与，应助指数 +1
xiaoyiliang: 金币+50, ★★★★★最佳答案, 谢谢啦！ 2015-10-10 09:15:06
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结果见附件，结构里的那个客体分子最好是再通过其它的表征手段确认一下，不知道为什么会有甲醇。 Bond precision: C-C = 0.0079 A Wavelength=0.71073 Cell: a=12.544(2) b=13.812(2) c=17.764(3) alpha=106.342(4) beta=94.618(4) gamma=93.799(4) Temperature: 299 K Calculated Reported Volume 2931.1(8) 2931.1(8) Space group P -1 P-1 Hall group -P 1 ? Moiety formula C122 H102 Cu4 N12 P8, 2(Cl O4), 2(C H3 O) ? Sum formula C124 H108 Cl2 Cu4 N12 O10 P8 C124 H108 Cl2 Cu4 N12 O10 P8 Mr 2499.09 2499.08 Dx,g cm-3 1.416 1.416 Z 1 1 Mu (mm-1) 0.935 0.935 F000 1286.0 1286.0 F000' 1288.76 h,k,lmax 15,17,22 15,17,22 Nref 12164 12059 Tmin,Tmax 0.814,0.845 0.821,0.850 Tmin' 0.814 Correction method= # Reported T Limits: Tmin=0.821 Tmax=0.850 AbsCorr = ? Data completeness= 0.991 Theta(max)= 26.500 R(reflections)= 0.0718( 5388) wR2(reflections)= 0.1434( 12059) S = 0.924 Npar= 701 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 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O2A .. O5 .. 2.72 Ang. Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 % PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 2 PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ..... 3.6 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.3 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) Range 3.6 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 4.4 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference Cl1 -- O2B .. 0.16 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C2 Check |
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2015-05-12 14:01:10, 256.6 K
2楼2015-05-12 14:02:49
wang#zheng 
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【答案】应助回帖
感谢参与，应助指数 +1
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1135485027 ling qu shu ju Bond precision: C-C = 0.0094 A Wavelength=0.71073 Cell: a=12.544(2) b=13.812(2) c=17.764(3) alpha=106.342(4) beta=94.618(4) gamma=93.799(4) Temperature: 299 K Calculated Reported Volume 2931.1(8) 2931.1(8) Space group P -1 ? Hall group -P 1 ? Moiety formula C122 H104 Cu4 N12 P8, 2(Cl O4), 2(C H4 O) ? Sum formula C124 H112 Cl2 Cu4 N12 O10 P8 C124 H112 Cl2 Cu4 N12 O10 P8 Mr 2503.12 2503.12 Dx,g cm-3 1.418 1.418 Z 1 1 Mu (mm-1) 0.935 0.935 F000 1290.0 1290.0 F000' 1292.76 h,k,lmax 14,16,21 14,16,21 Nref 10310 10219 Tmin,Tmax 0.814,0.829 0.821,0.835 Tmin' 0.814 Correction method= # Reported T Limits: Tmin=0.821 Tmax=0.835 AbsCorr = ? R(reflections)= 0.0641( 5199) wR2(reflections)= 0.1034( 10219) S = 1.079 Npar= 721 -------------------------------------------------------------------------------- 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 ! --------------------------------------------------------------------------------Alert level C PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! |
3楼2015-05-12 15:30:26