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[求助]
各位大神，求助有機小分子的結(jié)構(gòu)已經(jīng)解析，無序不會處理，求幫助。 已有2人參與
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各位大神，求助有機小分子的結(jié)構(gòu)已經(jīng)解析，無序不會處理，求幫助。 R factors >20% always point to serious problems (see Fo/Fc differences in the attached screenshhot). In your case many parts of the structure are disordered (including the cation; see the screenshot). Your disorder model still does not fit with the experimental data. I suggest that a better crystal should be measured at very low temperatures. |
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2020-10-15 09:05:10, 2.02 M
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感謝參與，應(yīng)助指數(shù) +1
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00112020: 金幣+100, ★★★★★最佳答案 2020-10-15 21:59:32
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感謝參與，應(yīng)助指數(shù) +1
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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. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do ! PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do ! Alert level B PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.65 Note Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 --C17 . 6.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 --C18 . 5.2 s.u. PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C13 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N4 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00558 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C17 - C18 . 1.18 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C18 H20 N4 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.201 Check Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H20 F12.06 N4 P2 Atom count from the _atom_site data: C18 H20 F12.04199 N4 P2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C18 H20 F12.06 N4 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 80.00 80.00 0.00 F 48.24 48.17 0.07 N 16.00 16.00 0.00 P 8.00 8.00 0.00 PLAT002_ALERT_ |
5樓2020-10-15 19:39:00
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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. PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do ! PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do ! Alert level B PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.65 Note Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given Please Do ! PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 --C17 . 6.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C17 --C18 . 5.2 s.u. PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of C13 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N4 Check PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00558 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C17 - C18 . 1.18 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Note C18 H20 N4 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.201 Check Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H20 F12.06 N4 P2 Atom count from the _atom_site data: C18 H20 F12.04199 N4 P2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C18 H20 F12.06 N4 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 80.00 80.00 0.00 F 48.24 48.17 0.07 N 16.00 16.00 0.00 P 8.00 8.00 0.00 PLAT002_ALERT_ |
6樓2020-10-15 19:39:42
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7樓2020-10-16 17:43:31
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