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&&【请教】求助一个A类错误
【请教】求助一个A类错误
求助一个A类错误，投稿编辑回复
Atom C37 is NPD which means there is no valid way of representing the atom in three-dimensions.&&This is the most serious problem that needs addressing but in addition the vast majority of the data are weak, possibly too weak
to be considered valid, and as a result this has caused serious issues with the ellipsoids of the atoms in the structure.&&The authors must resolve these problems before the paper can be accepted.
请教下该怎么解决这个A类问题，如果不能解决 该怎么给编辑回复啊？谢谢各位了!
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【求助】A类错误指正已有7人参与
本人是一个晶体菜鸟，下面有一A类错误不知如何修改希望各位高手多多指教，多谢了
ERROR: Number of loop elements not multiple of packetsize at line 59
&&& &_audit_creation_method&
*** A loop_ header defines a list of datanames. The values following this
& & header are assigned in sequence with the datanames in the header, so
& & each packet of information (or row in the table of values defined by the
& & loop structure) must have the same number of values as there are datanames
& & declared in the loop header. Common reasons for this error include:
& & omission of a value where the associated data are absent (insert . or ?
& & as placeholders); numeric values where the standard uncertainty (or e.s.d)
& & has come adrift from its associated value (e.g. 10.925 (2)); multi-word
& & phrases or text entries that are not properly delimited with quote marks
& & or initial semicolons.
!& &NOTE: the problem may lie in the loop prior to the indicated line number.
下面是从59行开始的
_audit_creation_method& && && && &SHELXL-97
_chemical_name_systematic
_chemical_name_common& && && && & ?
_chemical_melting_point& && && &&&?
_chemical_formula_moiety& && && & ?
_chemical_formula_sum& && && && & 'C21 H22 N2 O4 S'
_chemical_formula_weight& && && & 398.47
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'&&'C'& &0.0033& &0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'&&'H'& &0.0000& &0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'&&'N'& &0.0061& &0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'&&'O'& &0.0106& &0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S'&&'S'& &0.1246& &0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting& && && && &Orthorhombic
_symmetry_space_group_name_H-M& & P2(1)2(1)2(1)
_symmetry_equiv_pos_as_xyz
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a& && && && && && &&&8.078(2)
_cell_length_b& && && && && && &&&12.824(4)
_cell_length_c& && && && && && &&&18.788(6)
_cell_angle_alpha& && && && && &&&90.00
_cell_angle_beta& && && && && && &90.00
_cell_angle_gamma& && && && && &&&90.00
_cell_volume& && && && && && && & )
_cell_formula_units_Z& && && && & 4
_cell_measurement_temperature& &&&116(2)&&
_cell_measurement_reflns_used& &&&7560
_cell_measurement_theta_min& && & 1.6
_cell_measurement_theta_max& && & 27.9
_exptl_crystal_description& && &&&Prism
_exptl_crystal_colour& && && && & Colorless
_exptl_crystal_size_max& && && &&&0.30
_exptl_crystal_size_mid& && && &&&0.20
_exptl_crystal_size_min& && && &&&0.16
_exptl_crystal_density_meas& && & ?
_exptl_crystal_density_diffrn& &&&1.360
_exptl_crystal_density_method& &&&'not measured'
_exptl_crystal_F_000& && && && &&&840
_exptl_absorpt_coefficient_mu& &&&0.197
_exptl_absorpt_correction_type& & MULTI-SCAN
_exptl_absorpt_correction_T_min& &0.9433
_exptl_absorpt_correction_T_max& &0.9692
_exptl_absorpt_process_details& & CrystalClear
_exptl_special_details
_diffrn_ambient_temperature& && & 116(2)
_diffrn_radiation_wavelength& && &0.71073
_diffrn_radiation_type& && && && &MoK\a
_diffrn_radiation_source& && && & 'rotating anode'
_diffrn_radiation_monochromator& &multilayer
_diffrn_measurement_device_type& &'Rigaku Saturn CCD area detector'
_diffrn_measurement_method& && &&&'\w and \f scans'
_diffrn_detector_area_resol_mean&&14.63
_diffrn_standards_number& && && & 0
_diffrn_standards_interval_count&&0
_diffrn_standards_interval_time& &0
_diffrn_standards_decay_%& && && &0
_diffrn_reflns_number& && && && & 14375
_diffrn_reflns_av_R_equivalents& &0.0437
_diffrn_reflns_av_sigmaI/netI& &&&0.0445
_diffrn_reflns_limit_h_min& && &&&-9
_diffrn_reflns_limit_h_max& && &&&9
_diffrn_reflns_limit_k_min& && &&&-15
_diffrn_reflns_limit_k_max& && &&&15
_diffrn_reflns_limit_l_min& && &&&-22
_diffrn_reflns_limit_l_max& && &&&18
_diffrn_reflns_theta_min& && && & 2.17
_diffrn_reflns_theta_max& && && & 25.02
_reflns_number_total& && && && &&&3431
_reflns_number_gt& && && && && &&&3075
_reflns_threshold_expression& && &&2sigma(I)
_computing_data_collection& && &&&CrystalClear
_computing_cell_refinement& && &&&CrystalClear
_computing_data_reduction& && && &CrystalClear
_computing_structure_solution& &&&'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement& &'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics& &&&'Bruker SHELXTL'
_computing_publication_material& &'CrystalStructure 3.8'
_refine_special_details
Refinement of F^2^ against ALL reflections.&&The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ & 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.&&R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
_refine_ls_structure_factor_coef&&Fsqd&&
_refine_ls_matrix_type& && && && &full
_refine_ls_weighting_scheme& && & calc&&
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary& && &direct
_atom_sites_solution_secondary& & difmap
_atom_sites_solution_hydrogens& & geom
_refine_ls_hydrogen_treatment& &&&mixed
_refine_ls_extinction_method& && &SHELXL
_refine_ls_extinction_coef& && &&&0.164(7)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack& & 0.00(8)
_refine_ls_number_reflns& && && & 3431
_refine_ls_number_parameters& && &260
_refine_ls_number_restraints& && &1
_refine_ls_R_factor_all& && && &&&0.0474
_refine_ls_R_factor_gt& && && && &0.0445
_refine_ls_wR_factor_ref& && && & 0.1085
_refine_ls_wR_factor_gt& && && &&&0.1064
_refine_ls_goodness_of_fit_ref& & 1.061
_refine_ls_restrained_S_all& && & 1.061
_refine_ls_shift/su_max& && && &&&0.001
_refine_ls_shift/su_mean& && && & 0.000
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0....02399(19) Uani 1 1 d . . .
O1 O 0....0433(5) Uani 1 1 d . . .
O2 O 0....0481(6) Uani 1 1 d . . .
O3 O 0.2711(2) -0...0284(4) Uani 1 1 d . . .
O4 O 0.4677(2) -0...0278(4) Uani 1 1 d . . .
N1 N -0....0288(5) Uani 1 1 d D . .
N2 N 0....0245(5) Uani 1 1 d . . .
H2A H 0.3 0. Uiso 1 1 calc R . .
C1 C 0....0230(5) Uani 1 1 d . . .
C2 C 0....0230(5) Uani 1 1 d . . .
C3 C 0....0267(6) Uani 1 1 d . . .
H3 H 0.3 -0. Uiso 1 1 calc R . .
C4 C 0....0318(6) Uani 1 1 d . . .
H4 H 0.3 -0. Uiso 1 1 calc R . .
C5 C -0....0320(6) Uani 1 1 d . . .
H5 H -0.3 0. Uiso 1 1 calc R . .
C6 C -0....0317(6) Uani 1 1 d . . .
H6 H -0.4 0. Uiso 1 1 calc R . .
C7 C -0....0244(5) Uani 1 1 d . . .
C8 C -0....0270(6) Uani 1 1 d . . .
H8 H -0.2 0. Uiso 1 1 calc R . .
C9 C 0....0247(6) Uani 1 1 d . . .
H9A H 0.3 0. Uiso 1 1 calc R . .
H9B H 0.5 0. Uiso 1 1 calc R . .
C10 C 0....0252(6) Uani 1 1 d . . .
H10 H 0.8 0. Uiso 1 1 calc R . .
C11 C 0....0299(6) Uani 1 1 d . . .
C12 C 0....0548(9) Uani 1 1 d . . .
H12A H 0.4 0. Uiso 1 1 calc R . .
H12B H 0.2 0. Uiso 1 1 calc R . .
C13 C 0..5221(3) -0..0678(11) Uani 1 1 d . . .
H13A H 0.5 -0. Uiso 1 1 calc R . .
H13B H 0.9 -0. Uiso 1 1 calc R . .
H13C H 0.2 -0. Uiso 1 1 calc R . .
C14 C 0....0221(6) Uani 1 1 d . . .
C15 C 0....0268(6) Uani 1 1 d . . .
H15 H 0.3 0. Uiso 1 1 calc R . .
C16 C 0....0291(6) Uani 1 1 d . . .
H16 H 0.0 0. Uiso 1 1 calc R . .
C17 C 0.8446(3) -0...0302(6) Uani 1 1 d . . .
H17 H 0.9 0. Uiso 1 1 calc R . .
C18 C 0.7157(3) -0...0287(6) Uani 1 1 d . . .
H18 H 0.1 0. Uiso 1 1 calc R . .
C19 C 0.5527(3) -0...0219(5) Uani 1 1 d . . .
C20 C 0.4162(3) -0...0232(5) Uani 1 1 d . . .
C21 C 0.3361(4) -0...0329(6) Uani 1 1 d . . .
H21A H 0.7 0. Uiso 1 1 calc R . .
H21B H 0.7 0. Uiso 1 1 calc R . .
H21C H 0.1 0. Uiso 1 1 calc R . .
H1 H -0.156(3) 0.473(2) 0..051(9) Uiso 1 1 d D . .
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0......0043(3)
O1 0....0039(9) -0.0087(10) -0.0151(10)
O2 0....0120(9) -0.0044(10) -0.0271(11)
O3 0...0324(9) -0...0041(8)
O4 0......0025(7)
N1 0......0011(10)
N2 0...0205(10) -0...0058(9)
C1 0...0256(13) -0.0012(10) -0.0016(10) -0.0028(11)
C2 0....0001(10) -0..0016(11)
C3 0...0246(13) -0...0024(11)
C4 0....0060(11) -0..0039(13)
C5 0....0031(11) -0..0068(12)
C6 0...0314(14) -0...0075(12)
C7 0....0010(10) -0..0005(11)
C8 0....0013(10) -0..0009(10)
C9 0...0234(12) -0.0002(9) -0.0002(11) -0.0014(11)
C10 0......0049(11)
C11 0....0069(11) -0..0020(12)
C12 0.050(2) 0.058(2) 0.057(2) -0..0084(18) -0.0118(17)
C13 0.054(2) 0.099(3) 0.050(2) -0.0123(19) -0.0014(18) -0.030(2)
C14 0...0179(13) -0.0010(9) -0..0027(10)
C15 0...0253(12) -0.0023(10) -0.0017(11) -0.0007(11)
C16 0...0270(13) -0..0018(11) -0.0032(12)
C17 0...0271(13) -0...0079(12)
C18 0....0009(11) -0..0097(11)
C19 0......0004(10)
C20 0....0018(9) -0..0024(10)
C21 0.....0006(14) -0.0036(12)
_geom_special_details
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.&&The cell esds are taken
into account individually in the estimation of esds in distances, angles
correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.&&An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N2 1.6625(19) . ?
S1 C14 1.790(2) . ?
O1 C11 1.202(3) . ?
O2 C11 1.328(3) . ?
O2 C12 1.510(4) . ?
O3 C20 1.217(3) . ?
O4 C20 1.343(3) . ?
O4 C21 1.462(3) . ?
N1 C7 1.366(3) . ?
N1 C8 1.371(3) . ?
N1 H1 0.899(10) . ?
N2 C10 1.457(3) . ?
N2 H2A 0.8600 . ?
C1 C8 1.359(3) . ?
C1 C2 1.433(3) . ?
C1 C9 1.509(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.542(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(4) . ?
C10 H10 0.9800 . ?
C12 C13 1.426(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.395(4) . ?
C14 C19 1.411(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.477(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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请教a级错误
★ sjli(金币+1):谢谢参与
引用回帖:Originally posted by linhua0402313 at
你的问题主要是一些格式的问题，字体变大的地方你只要加下单引号就可以了，你加完再check cif看看，最好把检查的结果发上来，这样帮你解答比较方便，而不是把cif的原始文件发上来 请教，我给一个水加氢时，每次改了重新加但总是出现这种a级错误，该怎么办啊，是不是无序，要改占有率啊，如果改的话该怎么改呢？
Alert level A
PLAT417_ALERT_2_A Short Inter D-H..H-D& && & H8WA& &..&&H8WA& & ..& && & 1.49 Ang.
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★ sjli(金币+1):谢谢参与
下面是从59行开始的
_audit_creation_method& && && && &SHELXL-97
_chemical_name_systematic
_chemical_name_common& && && && & ?
_chemical_melting_point& && && &&&?
_chemical_formula_moiety& && && & ?
_chemical_formula_sum& && && && & 'C21 H22 N2 O4 S'
_chemical_formula_weight& && && & 398.47
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'&&'C'& &0.0033& &0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'&&'H'& &0.0000& &0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'&&'N'& &0.0061& &0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'&&'O'& &0.0106& &0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S'&&'S'& &0.1246& &0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting& && && &
‘ Orthorhombic ’_symmetry_space_group_name_H-M& & ‘P2(1)2(1)2(1) ’
_symmetry_equiv_pos_as_xyz
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a& && && && && && &&&8.078(2)
_cell_length_b& && && && && && &&&12.824(4)
_cell_length_c& && && && && && &&&18.788(6)
_cell_angle_alpha& && && && && &&&90.00
_cell_angle_beta& && && && && && &90.00
_cell_angle_gamma& && && && && &&&90.00
_cell_volume& && && && && && && & )
_cell_formula_units_Z& && && && & 4
_cell_measurement_temperature& &&&116(2)&&
_cell_measurement_reflns_used& &&&7560
_cell_measurement_theta_min& && & 1.6
_cell_measurement_theta_max& && & 27.9
_exptl_crystal_description& && &
_exptl_crystal_colour& && && && & ‘Colorless’
_exptl_crystal_size_max& && && &&&0.30
_exptl_crystal_size_mid& && && &&&0.20
_exptl_crystal_size_min& && && &&&0.16
_exptl_crystal_density_meas& && & ?
_exptl_crystal_density_diffrn& &&&1.360
_exptl_crystal_density_method& &&&'not measured'
_exptl_crystal_F_000& && && && &&&840
_exptl_absorpt_coefficient_mu& &&&0.197
_exptl_absorpt_correction_type& & ‘MULTI-SCAN ’
_exptl_absorpt_correction_T_min& &0.9433
_exptl_absorpt_correction_T_max& &0.9692
_exptl_absorpt_process_details& & CrystalClear
_exptl_special_details
_diffrn_ambient_temperature& && & 116(2)
_diffrn_radiation_wavelength& && &0.71073
_diffrn_radiation_type& && && && &MoK\a
_diffrn_radiation_source& && && & 'rotating anode'
_diffrn_radiation_monochromator& &multilayer
_diffrn_measurement_device_type& &'Rigaku Saturn CCD area detector'
_diffrn_measurement_method& && &&&'\w and \f scans'
_diffrn_detector_area_resol_mean&&14.63
_diffrn_standards_number& && && & 0
_diffrn_standards_interval_count&&0
_diffrn_standards_interval_time& &0
_diffrn_standards_decay_%& && && &0
_diffrn_reflns_number& && && && & 14375
_diffrn_reflns_av_R_equivalents& &0.0437
_diffrn_reflns_av_sigmaI/netI& &&&0.0445
_diffrn_reflns_limit_h_min& && &&&-9
_diffrn_reflns_limit_h_max& && &&&9
_diffrn_reflns_limit_k_min& && &&&-15
_diffrn_reflns_limit_k_max& && &&&15
_diffrn_reflns_limit_l_min& && &&&-22
_diffrn_reflns_limit_l_max& && &&&18
_diffrn_reflns_theta_min& && && & 2.17
_diffrn_reflns_theta_max& && && & 25.02
_reflns_number_total& && && && &&&3431
_reflns_number_gt& && && && && &&&3075
_reflns_threshold_expression& && &&2sigma(I)
_computing_data_collection& && &&&CrystalClear
_computing_cell_refinement& && &&&CrystalClear
_computing_data_reduction& && && &CrystalClear
_computing_structure_solution& &&&'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement& &'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics& &&&'Bruker SHELXTL'
_computing_publication_material& &'CrystalStructure 3.8'
_refine_special_details
Refinement of F^2^ against ALL reflections.&&The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ & 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.&&R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
_refine_ls_structure_factor_coef&&Fsqd&&
_refine_ls_matrix_type& && && && &full
_refine_ls_weighting_scheme& && & calc&&
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary& && &direct
_atom_sites_solution_secondary& & difmap
_atom_sites_solution_hydrogens& & geom
_refine_ls_hydrogen_treatment& &&&mixed
_refine_ls_extinction_method& && &SHELXL
_refine_ls_extinction_coef& && &&&0.164(7)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack& & 0.00(8)
_refine_ls_number_reflns& && && & 3431
_refine_ls_number_parameters& && &260
_refine_ls_number_restraints& && &1
_refine_ls_R_factor_all& && && &&&0.0474
_refine_ls_R_factor_gt& && && && &0.0445
_refine_ls_wR_factor_ref& && && & 0.1085
_refine_ls_wR_factor_gt& && && &&&0.1064
_refine_ls_goodness_of_fit_ref& & 1.061
_refine_ls_restrained_S_all& && & 1.061
_refine_ls_shift/su_max& && && &&&0.001
_refine_ls_shift/su_mean& && && & 0.000
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sjli(金币+8):
你的问题主要是一些格式的问题，字体变大的地方你只要加下单引号就可以了，你加完再check cif看看，最好把检查的结果发上来，这样帮你解答比较方便，而不是把cif的原始文件发上来
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cif的check结果
Your CIF has syntax errors as listed below. No further checks will be performed. Please fix and recheck your CIF.
--------------------------------------------------------------------------------
ERROR: Number of loop elements not multiple of packetsize at line 59
&&& &_audit_creation_method&
*** A loop_ header defines a list of datanames. The values following this
& & header are assigned in sequence with the datanames in the header, so
& & each packet of information (or row in the table of values defined by the
& & loop structure) must have the same number of values as there are datanames
& & declared in the loop header. Common reasons for this error include:
& & omission of a value where the associated data are absent (insert . or ?
& & as placeholders); numeric values where the standard uncertainty (or e.s.d)
& & has come adrift from its associated value (e.g. 10.925 (2)); multi-word
& & phrases or text entries that are not properly delimited with quote marks
& & or initial semicolons.
!& &NOTE: the problem may lie in the loop prior to the indicated line number.
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PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for S2
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C1
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