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独孤雪铁杆木虫 (著名写手)
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[求助]
checkcif A类与B类问题求答案
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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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独孤雪
铁杆木虫 (著名写手)
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4楼2011-08-18 17:50:47
2楼2011-08-18 13:15:51
