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djl2006至尊木虫 (正式写手)
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测试了一个单晶，检查cif文件出现：7 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 13 ALERT level G = General alerts; check Alert level A SYMMG01_ALERT_1_A Unrecognised _symmetry_space_group_name_H-M International Tables space group number is not in the CIF From the CIF: _symmetry_space_group_name_H-M P(-1) Int. Tables space group number for P(-1) is 0 SYMMG02_ALERT_1_A Supplied _symmetry_space_group_name_H-M not recognised From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x, -y, -z These symops generate the Hall space group symbol -p_1 which is equivalent to the H-M space group symbol p_-1 PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O6 .. 2.34 Ang. PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O8 .. 2.48 Ang. PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. OW2 .. 2.52 Ang. PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O3 .. 2.57 Ang. PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed --------------------------------------------------------------------------------Alert level B PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C17 - C18 ... 1.29 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact OW1 .. O2 .. 2.80 Ang. --------------------------------------------------------------------------------Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.06 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings 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 ....... ? PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.48 Ratio --------------------------------------------------------------------------------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 H23 Cl1 Cu1 N4 O11 S1 Atom count from the _atom_site data: C18 H19 Cl1 Cu1 N4 O11 S1 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 2 From the CIF: _chemical_formula_sum C18 H23 Cl Cu N4 O11 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 36.00 36.00 0.00 H 46.00 38.00 8.00 Cl 2.00 2.00 0.00 Cu 2.00 2.00 0.00 N 8.00 8.00 0.00 O 22.00 22.00 0.00 S 2.00 2.00 0.00 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C8 PLAT432_ALERT_2_G Short Inter X...Y Contact Cl1 .. C16 .. 3.23 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact Cl1 .. S1 .. 3.33 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C10 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 请高手帮忙看看，能否解决？晶体的R=0.06.谢谢。 |
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