各位大神，求助有机小分子的结构已经解析，无序不会处理，求帮助。
各位大神，求助有机小分子的结构已经解析，无序不会处理，求帮助。
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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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_，
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_
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