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独孤雪

铁杆木虫 (著名写手)

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在线: 485.6小时
虫号: 1181258
注册: 2010-12-31
性别: GG
专业: 应用高分子化学与物理

[求助] checkcif A类与B类问题求答案

不知A类问题是否加描述
C与G不明白。非常谢谢
Alert level A
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.

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 multi-scan
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_weight 890.62
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 49.40 593.34
H 1.01 28.00 28.22
N 14.01 4.00 56.03
O 16.00 5.00 79.99
Fe 55.85 2.00 111.69
Calculated formula weight 869.28
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 890.62
PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ?
PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT125_ALERT_4_C No ’_symmetry_space_group_name_Hall’ Given ..... ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 9
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.2 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0085 Ang
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C40 - C40_a ... 1.32 Ang.

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:C49.5 H48 Fe2 N4 O5
Atom count from the _atom_site data: C49.4 H28 Fe2 N4 O5
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 4
From the CIF: _chemical_formula_sum C49.50 H48 Fe2 N4 O5
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 198.00 197.60 0.40
H 192.00 112.00 80.00
Fe 8.00 8.00 0.00
N 16.00 16.00 0.00
O 20.00 20.00 0.00
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 13
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.20
PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C45
PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C45’
PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C46
PLAT244_ALERT_4_G Low ’Solvent’ Ueq as Compared to Neighbors of C33
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 14 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 71 Perc.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2
C14
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 14

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