Key indicators
- Single-crystal X-ray study
- T = 300 K
- Mean
![[sigma]](https://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.036 Å
- Mean (C-C) = 0.000 Å
- Mean (O-C) = 0.000 Å
- R factor = 0.000
- wR factor = 0.000
- Data-to-parameter ratio = 0.0
checkCIF/PLATON results
No syntax errors found
Datablock: KADU1578_phase_1
Alert level A
DIFF001_ALERT_1_A _diffrn_radiation_type is missing
The radiation type should contain one of the following
* 'Cu K\a'
* 'Mo K\a'
* 'Ag K\a'
* neutron
* synchrotron
The following tests will not be performed.
ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01
| Author Response: Present at lines 1620-1621.
|
DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing
Radiation wavelength (A).
The following tests will not be performed.
RADNW_01,REFLT_03,REFNR_01,THETM_01
| Author Response: Present at lines 1620-1621.
|
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.
CRYSC_01
| Author Response: Present at line 779.
|
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
| Author Response: Present at line 1481.
|
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
| Author Response: Present at line 786.
|
REFI014_ALERT_1_G _refine_ls_hydrogen_treatment is missing
Code for H-atom treatment.
The following tests will not be performed
HYDTR_01
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 2.0318 Check
| Author Response: A fairly normal GSAS/checkCIF difference.
|
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00 Check
| Author Response: Reduced Chi2 is given at line 529.
|
PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please Check
| Author Response: Present at lines 1620-1621.
|
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
| Author Response: Present at line 1477.
|
PLAT721_ALERT_1_A Bond Calc 0.95000, Rep 0.82(4) Dev... 0.13 Ang.
H9 -C4 1.555 1.555 ............ # 24 Check
| Author Response: I recalculated the H position.
|
Alert level B
PLAT111_ALERT_2_B ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.036 Ang.
PLAT731_ALERT_1_B Bond Calc 1.55(4), Rep 1.544(4) ...... 10 s.u.-R
C2 -C3 1.555 1.555 ............ # 5 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_B Bond Calc 1.55(4), Rep 1.544(4) ...... 10 s.u.-R
C3 -C2 1.555 1.555 ............ # 8 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_B Bond Calc 1.54(4), Rep 1.544(5) ...... 8 s.u.-R
C3 -C4 1.555 1.555 ............ # 9 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_B Bond Calc 1.54(4), Rep 1.544(5) ...... 8 s.u.-R
C4 -C3 1.555 1.555 ............ # 12 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_B Bond Calc 1.51(5), Rep 1.511(5) ...... 10 s.u.-R
C4 -C5 1.555 1.555 ............ # 13 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_B Bond Calc 1.51(5), Rep 1.511(5) ...... 10 s.u.-R
C5 -C4 1.555 1.555 ............ # 16 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
Alert level C
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
| Author Response: Present at line 783.
|
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... Please Do !
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C1 Check
| Author Response: Fixed to define the origin.
|
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of K19 Check
| Author Response: It's a powder structure.
|
PLAT731_ALERT_1_C Bond Calc 1.51(3), Rep 1.510(5) ...... 6 s.u.-R
C1 -C2 1.555 1.555 ............ # 1 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.28(4), Rep 1.278(9) ...... 4 s.u.-R
C1 -O11 1.555 1.555 ............ # 2 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.28(4), Rep 1.271(9) ...... 4 s.u.-R
C1 -O12 1.555 1.555 ............ # 3 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.51(3), Rep 1.510(5) ...... 6 s.u.-R
C2 -C1 1.555 1.555 ............ # 4 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.56(2), Rep 1.553(4) ...... 5 s.u.-R
C3 -C6 1.555 1.555 ............ # 10 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.27(5), Rep 1.268(9) ...... 6 s.u.-R
C5 -O13 1.555 1.555 ............ # 17 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.27(4), Rep 1.270(9) ...... 4 s.u.-R
C5 -O14 1.555 1.555 ............ # 18 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.56(2), Rep 1.553(4) ...... 5 s.u.-R
C6 -C3 1.555 1.555 ............ # 19 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.28(4), Rep 1.278(9) ...... 4 s.u.-R
O11 -C1 1.555 1.555 ............ # 26 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.28(4), Rep 1.271(9) ...... 4 s.u.-R
O12 -C1 1.555 1.555 ............ # 30 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.27(5), Rep 1.268(9) ...... 6 s.u.-R
O13 -C5 1.555 1.555 ............ # 35 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT731_ALERT_1_C Bond Calc 1.27(4), Rep 1.270(9) ...... 4 s.u.-R
O14 -C5 1.555 1.555 ............ # 41 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.90000, Rep 0.90(3) ...... Senseless s.u.
C2 -H7 1.555 1.555 ............ # 6 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 1.01000, Rep 1.01(4) ...... Senseless s.u.
C2 -H8 1.555 1.555 ............ # 7 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.95000, Rep 0.95(4) ...... Senseless s.u.
C4 -H9 1.555 1.555 ............ # 14 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 1.02000, Rep 1.03(5) ...... Senseless s.u.
C4 -H10 1.555 1.555 ............ # 15 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.90000, Rep 0.90(3) ...... Senseless s.u.
H7 -C2 1.555 1.555 ............ # 22 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 1.01000, Rep 1.01(4) ...... Senseless s.u.
H8 -C2 1.555 1.555 ............ # 23 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.95000, Rep 0.82(4) ...... Senseless s.u.
H9 -C4 1.555 1.555 ............ # 24 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 1.02000, Rep 1.03(5) ...... Senseless s.u.
H10 -C4 1.555 1.555 ............ # 25 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.76000, Rep 0.757(11) ...... Senseless s.u.
O17 -H18 1.555 1.555 ............ # 55 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT751_ALERT_4_C Bond Calc 0.76000, Rep 0.757(11) ...... Senseless s.u.
H18 -O17 1.555 1.555 ............ # 58 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
PLAT752_ALERT_4_C Angle Calc 92.00, Rep 91.9(14) ...... Senseless s.u.
C3 -O17 -H18 1.555 1.555 1.555 .... # 55 Check
| Author Response: A normal difference between GSAS and checkCIF.
|
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report
PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem. m 87 %Fit
PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space Group Pnma Check
PLAT343_ALERT_2_G Unusual sp3 Angle Range in Main Residue for C4 Check
PLAT792_ALERT_1_G The Model has Chirality at C3 (Polar SPGR) S Verify
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found Please Check
PLAT986_ALERT_1_G No non-zero f' Anomalous Scattering Values Found Please Check
14 ALERT level A = Most likely a serious problem - resolve or explain
8 ALERT level B = A potentially serious problem, consider carefully
26 ALERT level C = Check. Ensure it is not caused by an omission or oversight
9 ALERT level G = General information/check it is not something unexpected
35 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
13 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Datablock: KADU1578_phase_2
Alert level A
DIFF001_ALERT_1_A _diffrn_radiation_type is missing
The radiation type should contain one of the following
* 'Cu K\a'
* 'Mo K\a'
* 'Ag K\a'
* neutron
* synchrotron
The following tests will not be performed.
ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01
| Author Response: Present at lines 1620-1621.
|
DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing
Radiation wavelength (A).
The following tests will not be performed.
RADNW_01,REFLT_03,REFNR_01,THETM_01
| Author Response: Present at lines 1620-1621.
|
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.
CRYSC_01
| Author Response: The silicon internal standard is grey.
|
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
| Author Response: Present at line 1481.
|
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
| Author Response: Present at line 786.
|
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 2.3294 Check
| Author Response: Not sure why there is a difference.
|
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00 Check
| Author Response: Reduced Chi2 is given at line 529.
|
PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please Check
| Author Response: Present at lines 1620-1621.
|
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do !
| Author Response: Not relevant; a powder structure.
|
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
| Author Response: Present at line 1477.
|
Alert level C
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
| Author Response: Present at line 783.
|
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... Please Do !
PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing .............. 0.00000 Ang.
| Author Response: It was fixed; it's a NIST SRM.
|
PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do !
| Author Response: Fixed cell.
|
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found Please Check
PLAT986_ALERT_1_G No non-zero f' Anomalous Scattering Values Found Please Check
13 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
3 ALERT level G = General information/check it is not something unexpected
15 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Datablock: kadu1578_DFT
Alert level A
CHEM001_ALERT_1_A _chemical_formula_sum is missing
Chemical formula as sum of elements.
The following tests will not be performed.
CELLZ_01,CHEMS_01,CHEMW_01
| Author Response: Present at line 925.
|
EXPT001_ALERT_1_A _exptl_crystal_density_diffrn is missing
Density calculated from unit cell and contents (Mg m-3).
The following tests will not be performed.
DENSD_01,DENSX_01
| Author Response: It's a DFT calculation.
|
CELL003_ALERT_1_A _cell_measurement_reflns_used is missing
Number of reflections used to measure unit cell.
| Author Response: It's a DFT calculation.
|
CELL004_ALERT_1_A _cell_measurement_theta_min is missing
Minimum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
| Author Response: It's a DFT calculation.
|
CELL005_ALERT_1_A _cell_measurement_theta_max is missing
Maximum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
| Author Response: It's a DFT calculation.
|
EXPT004_ALERT_1_A _exptl_absorpt_coefficient_mu is missing
Linear absorption coefficient (mm-1).
The following tests will not be performed.
ABSMU_01,ABSTM_02
| Author Response: It's a DFT calculation.
|
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
| Author Response: It's a DFT calculation.
|
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
| Author Response: It's a DFT calculation.
|
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
| Author Response: It's a DFT calculation.
|
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.
CRYSC_01
| Author Response: It's a DFT calculation.
|
DIFF005_ALERT_1_A _diffrn_measurement_method is missing
Mode of intensity measurement and scan.
| Author Response: It's a DFT calculation.
|
DIFF007_ALERT_1_A _diffrn_reflns_number is missing
Total number of reflections measured.
The following tests will not be performed.
REFLG_01,REFLT_01
| Author Response: It's a DFT calculation.
|
REFL001_ALERT_1_A _reflns_number_total is missing
Number of symmetry-independent reflections.
The following tests will not be performed.
REFLT_01,REFLT_02,REFLT_03,REFNR_01
| Author Response: It's a DFT calculation.
|
REFL002_ALERT_1_A _reflns_number_gt is missing
Number of reflections > sigma threshold.
The following tests will not be performed.
REFLG_01,REFLT_02
| Author Response: It's a DFT calculation.
|
REFL004_ALERT_1_A _reflns_threshold_expression is missing
Sigma expression for F, F2 or I threshold.
The following tests will not be performed.
REFLE_01
| Author Response: It's a DFT calculation.
|
DIFF008_ALERT_1_A _diffrn_reflns_theta_max is missing
Maximum theta of measured reflections.
The following tests will not be performed
REFLT_03,REFNR_01,THETM_01
| Author Response: It's a DFT calculation.
|
DIFF013_ALERT_1_A _diffrn_reflns_limit_h_min is missing
Minimum h index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF014_ALERT_1_A _diffrn_reflns_limit_h_max is missing
Maximum h index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF015_ALERT_1_A _diffrn_reflns_limit_k_min is missing
Minimum k index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF016_ALERT_1_A _diffrn_reflns_limit_k_max is missing
Maximum k index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF017_ALERT_1_A _diffrn_reflns_limit_l_min is missing
Minimum l index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF018_ALERT_1_A _diffrn_reflns_limit_l_max is missing
Maximum l index of measured data.
The following tests will not be performed
REFLL_01
| Author Response: It's a DFT calculation.
|
DIFF019_ALERT_1_A _diffrn_standards_number is missing
Number of standards used in measurement.
| Author Response: It's a DFT calculation.
|
DIFF020_ALERT_1_A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
| Author Response: It's a DFT calculation.
|
DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing
Percentage decrease in standards intensity.
| Author Response: It's a DFT calculation.
|
REFI001_ALERT_1_A _refine_ls_structure_factor_coef is missing
The structure factor coefficient should be one of the following
* Inet
* Fsqd
* F
The following tests will not be performed
FCOEF_01
| Author Response: It's a DFT calculation.
|
REFI003_ALERT_1_A _refine_ls_R_factor_gt is missing
R factor of F for reflections > threshold.
The following tests will not be performed
RFACG_01
| Author Response: It's a DFT calculation.
|
REFI005_ALERT_1_A _refine_ls_wR_factor_ref is missing
R factor of coefficient for refinement reflections.
The following tests will not be performed
RFACR_01
| Author Response: It's a DFT calculation.
|
REFI007_ALERT_1_A _refine_ls_goodness_of_fit_ref is missing
Goodness of fit S for refinement reflections.
The following tests will not be performed
GOODF_01
| Author Response: It's a DFT calculation.
|
REFI009_ALERT_1_A _refine_ls_number_reflns is missing
Number of reflections used in refinement.
The following test will not be performed
REFNR_01
| Author Response: It's a DFT calculation.
|
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
| Author Response: It's a DFT calculation.
|
REFI011_ALERT_1_A _refine_ls_weighting_scheme is missing
The weighting scheme should be one of the following
* sigma
* calc
The following tests will not be performed
WEIGH_01
| Author Response: It's a DFT calculation.
|
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
| Author Response: It's a DFT calculation.
|
REFI017_ALERT_1_A _refine_diff_density_max is missing
Maximum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMX_01,DIFMX_02
| Author Response: It's a DFT calculation.
|
REFI018_ALERT_1_A _refine_diff_density_min is missing
Minimum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMN_02,DIFMN_03
| Author Response: It's a DFT calculation.
|
ATOM007_ALERT_1_A _atom_site_aniso_label is missing
Unique label identifying the atom site.
| Author Response: It's a DFT calculation. The refined Uiso are used.
|
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.000 Note
| Author Response: It's a DFT calculation.
|
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 2.0321 Check
| Author Response: Not sure why there is a difference
|
PLAT047_ALERT_1_A SumFormula Not Given ........................... Please Do !
| Author Response: Present at line 925.
|
PLAT050_ALERT_1_A Absorption Coefficient mu Not Given ............ Please Do !
| Author Response: It's a DFT calculation.
|
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00 Check
| Author Response: It's a DFT calculation.
|
PLAT150_ALERT_1_A Volume as Calculated Differs from that Given ... 1001.66 Ang-3
| Author Response: Not sure why checkCIF might calculate it differently.
|
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do !
| Author Response: It's a DFT calculation.
|
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do !
| Author Response: It's a DFT calculation.
|
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do !
| Author Response: It's a DFT calculation.
|
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
| Author Response: It's a DFT calculation.
|
PLAT880_ALERT_1_A Missing datum for _diffrn_reflns_number ............ Please Check
PLAT881_ALERT_1_A Missing datum for _diffrn_reflns_av_R_equivalents .. Please Check
Alert level B
PLAT025_ALERT_1_B Hmin..Lmax Data Incomplete or Missing .......... Please Check
PLAT111_ALERT_2_B ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem. m 100 %Fit
PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Space Group Pnma Check
Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z > Si, NonCentro .... Please Do !
| Author Response: It's a powder structure.
|
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... Please Do !
PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do !
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C1 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C2 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C3 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C4 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C5 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C6 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O11 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O12 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O13 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O14 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O15 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O16 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O17 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . K19 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . K20 Check
| Author Response: It's a DFT calculation.
|
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . K21 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C1 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C2 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C3 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C4 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C5 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C6 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O11 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O12 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O13 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O14 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O15 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O16 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O17 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . K19 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . K20 Check
| Author Response: It's a DFT calculation.
|
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . K21 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C1 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C2 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C3 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C4 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C5 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C6 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O11 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O12 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O13 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O14 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O15 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O16 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O17 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . K19 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . K20 Check
| Author Response: It's a DFT calculation.
|
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . K21 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.53630(10), Rep 1.53600 ...... Missing s.u.
C1 -C2 1.555 1.555 ............ # 1 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26500(10), Rep 1.26500 ...... Missing s.u.
C1 -O11 1.555 1.555 ............ # 2 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26820(10), Rep 1.26800 ...... Missing s.u.
C1 -O12 1.555 1.555 ............ # 3 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.54090(10), Rep 1.54100 ...... Missing s.u.
C2 -C3 1.555 1.555 ............ # 4 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.54070(10), Rep 1.54100 ...... Missing s.u.
C3 -C4 1.555 1.555 ............ # 7 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.56450(10), Rep 1.56400 ...... Missing s.u.
C3 -C6 1.555 1.555 ............ # 8 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.43880(10), Rep 1.43900 ...... Missing s.u.
C3 -O17 1.555 1.555 ............ # 9 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.53640(10), Rep 1.53600 ...... Missing s.u.
C4 -C5 1.555 1.555 ............ # 10 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26830(10), Rep 1.26800 ...... Missing s.u.
C5 -O13 1.555 1.555 ............ # 13 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26480(10), Rep 1.26500 ...... Missing s.u.
C5 -O14 1.555 1.555 ............ # 14 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26290(10), Rep 1.26300 ...... Missing s.u.
C6 -O15 1.555 1.555 ............ # 15 Check
| Author Response: It's a DFT calculation.
|
PLAT741_ALERT_1_C Bond Calc 1.26570(10), Rep 1.26600 ...... Missing s.u.
C6 -O16 1.555 1.555 ............ # 16 Check
| Author Response: It's a DFT calculation.
|
PLAT747_ALERT_1_C D...A Calc 2.55180(10), Rep 2.55200 ...... Missing s.u.
O17 -O16 1.555 1.555 ............ # 17 Check
| Author Response: It's a DFT calculation.
|
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used Datum .... Please Add
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max Datum .... Please Add
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min Datum .... Please Add
PLAT792_ALERT_1_G The Model has Chirality at C3 (Polar SPGR) R Verify
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check
PLAT882_ALERT_1_G Missing datum for _diffrn_reflns_av_unetI/netI ..... Please Check
PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ... Please Check
48 ALERT level A = Most likely a serious problem - resolve or explain
4 ALERT level B = A potentially serious problem, consider carefully
65 ALERT level C = Check. Ensure it is not caused by an omission or oversight
10 ALERT level G = General information/check it is not something unexpected
69 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
49 ALERT type 4 Improvement, methodology, query or suggestion
4 ALERT type 5 Informative message, check
# start Validation Reply Form
_vrf_PLAT880_kadu1578_DFT
;
PROBLEM: Missing datum for _diffrn_reflns_number ............ Please Check
RESPONSE: ...
;
_vrf_PLAT881_kadu1578_DFT
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents .. Please Check
RESPONSE: ...
;
# end Validation Reply Form
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