Key indicators
- Powder X-ray study
- T = 300 K
- Mean
(C-C) = 0.060 Å
- Mean
(C-C) = 0.164 Å
- Mean
(C-C) = 0.000 Å
- Mean
(C-C) = 0.034 Å
- R factor = 0.000
- wR factor = 0.104
- Data-to-parameter ratio = 0.0
checkCIF/PLATON results
No syntax errors found
Datablock: Co_X
Alert level A
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.59 Why ?
PLAT701_ALERT_1_A Bond Calc 16.07(6), Rep 2.105(9), Dev.. 232.75 Sigma
O12 -CO14 1_555 1_656 ........ # 19 Check
PLAT701_ALERT_1_A Bond Calc 5.42(2), Rep 2.098(8), Dev.. 166.10 Sigma
O16 -CO14 1_555 1_555 ........ # 22 Check
PLAT701_ALERT_1_A Bond Calc 7.24(3), Rep 2.121(8), Dev.. 170.63 Sigma
O16 -CO14 1_555 1_556 ........ # 23 Check
PLAT701_ALERT_1_A Bond Calc 16.07(6), Rep 2.105(9), Dev.. 232.75 Sigma
CO14 -O12 1_555 1_454 ........ # 26 Check
PLAT701_ALERT_1_A Bond Calc 12.09(4), Rep 2.105(9), Dev.. 249.63 Sigma
CO14 -O12 1_555 2_656 ........ # 27 Check
PLAT701_ALERT_1_A Bond Calc 7.24(3), Rep 2.121(8), Dev.. 170.63 Sigma
CO14 -O16 1_555 1_554 ........ # 28 Check
PLAT701_ALERT_1_A Bond Calc 5.42(2), Rep 2.098(8), Dev.. 166.10 Sigma
CO14 -O16 1_555 1_555 ........ # 29 Check
PLAT701_ALERT_1_A Bond Calc 27.92(10), Rep 2.098(8), Dev.. 258.22 Sigma
CO14 -O16 1_555 2_555 ........ # 30 Check
PLAT701_ALERT_1_A Bond Calc 28.04(10), Rep 2.121(8), Dev.. 259.19 Sigma
CO14 -O16 1_555 2_556 ........ # 31 Check
PLAT701_ALERT_1_A Bond Calc 27.85(10), Rep 2.028(8), Dev.. 258.22 Sigma
CO15 -O16 1_555 2_566 ........ # 33 Check
Alert level B
SYMMS02_ALERT_1_B No unit-cell angle should be equal to 90 for a triclinic
cell
Cell 14.1600 6.2685 3.3230
Angles 91.4270 98.4600 90.0000
PLAT149_ALERT_3_B s.u. on the gamma Angle is Too Large ....... 0.30 Degree
PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of C5 Check
PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of C11 Check
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.06 Ang.
Alert level C
PLAT148_ALERT_3_C s.u. on the a - Axis is (Too) Large .... 0.050 Ang.
PLAT148_ALERT_3_C s.u. on the c - Axis is (Too) Large .... 0.004 Ang.
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... Please Do !
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Co15 Check
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C1 - H2 . 1.16 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C3 - H4 . 1.15 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C6 - H7 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C8 - H9 . 1.14 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact H2 ..H9 . 1.96 Ang.
1-x,1-y,2-z = 2_667 Check
PLAT751_ALERT_4_C Bond Calc 0.99000, Rep 0.992(13) ...... Senseless s.u.
O16 -H17 1_555 1_555 ........ # 21 Check
PLAT751_ALERT_4_C Bond Calc 0.99000, Rep 0.992(13) ...... Senseless s.u.
H17 -O16 1_555 1_555 ........ # 25 Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C14 H10 Co2 O6
Atom count from _chemical_formula_moiety:C7 H5 Co1 O3
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 2 Check
PLAT092_ALERT_4_G Check: Wavelength Given is not Cu,Ga,Mo,Ag,In Ka 0.71361 Ang.
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 9 Units
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.41 Ratio
PLAT769_ALERT_4_G CIF Embedded explicitly supplied scattering data Please Note
PLAT794_ALERT_5_G Tentative Bond Valency for Co14 (II) . 1.95 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Co15 (II) . 1.90 Info
PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON 4 Info
PLAT984_ALERT_1_G The Co-f'= 0.3490 Deviates from the B&C-Value 0.3510 Check
PLAT985_ALERT_1_G The Co-f"= 0.9720 Deviates from the B&C-Value 0.9844 Check
11 ALERT level A = Most likely a serious problem - resolve or explain
5 ALERT level B = A potentially serious problem, consider carefully
12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
13 ALERT level G = General information/check it is not something unexpected
17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
5 ALERT type 5 Informative message, check
Datablock: Ni_X
Alert level A
CELLV01_ALERT_1_A The supplied cell volume differs from that calculated from
the cell parameters. Ratio outside the range 0.999 < > 1.001
Calculated cell volume = 344.139
Cell volume given = 345.300
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 4.43 Why ?
PLAT341_ALERT_3_A Low Bond Precision on C-C Bonds ............... 0.16375 Ang.
PLAT701_ALERT_1_A Bond Calc 15.8(12), Rep 1.953(12), Dev.. 11.54 Sigma
O13 -NI15 1_555 1_654 ........ # 21 Check
PLAT701_ALERT_1_A Bond Calc 14.4(11), Rep 1.927(19), Dev.. 11.34 Sigma
NI14 -O16 1_555 1_654 ........ # 24 Check
PLAT701_ALERT_1_A Bond Calc 14.4(11), Rep 1.927(19), Dev.. 11.34 Sigma
NI14 -O16 1_555 2_656 ........ # 25 Check
PLAT701_ALERT_1_A Bond Calc 14.4(11), Rep 1.927(19), Dev.. 11.34 Sigma
O16 -NI14 1_555 1_456 ........ # 26 Check
PLAT701_ALERT_1_A Bond Calc 5.2(4), Rep 1.919(13), Dev.. 8.20 Sigma
O16 -NI15 1_555 1_555 ........ # 27 Check
PLAT701_ALERT_1_A Bond Calc 15.8(12), Rep 1.953(12), Dev.. 11.54 Sigma
NI15 -O13 1_555 1_456 ........ # 28 Check
PLAT701_ALERT_1_A Bond Calc 12.9(10), Rep 1.953(12), Dev.. 10.95 Sigma
NI15 -O13 1_555 2_665 ........ # 29 Check
PLAT701_ALERT_1_A Bond Calc 5.2(4), Rep 1.919(13), Dev.. 8.20 Sigma
NI15 -O16 1_555 1_555 ........ # 30 Check
PLAT701_ALERT_1_A Bond Calc 29(2), Rep 1.919(13), Dev.. 13.54 Sigma
NI15 -O16 1_555 2_566 ........ # 31 Check
Alert level B
PLAT149_ALERT_3_B s.u. on the alpha Angle is Too Large ....... 0.23 Degree
PLAT149_ALERT_3_B s.u. on the beta Angle is Too Large ....... 0.80 Degree
PLAT149_ALERT_3_B s.u. on the gamma Angle is Too Large ....... 2.30 Degree
PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of O12 Check
PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of O13 Check
PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of C11 Check
PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of Ni14 Check
PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of C5 Check
PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C5 - C11 . 1.64 Ang.
PLAT410_ALERT_2_B Short Intra H...H Contact H2 ..H9 . 1.83 Ang.
1-x,1-y,-z = 2_665 Check
Alert level C
PLAT148_ALERT_3_C s.u. on the a - Axis is (Too) Large .... 1.100 Ang.
PLAT148_ALERT_3_C s.u. on the b - Axis is (Too) Large .... 0.120 Ang.
PLAT148_ALERT_3_C s.u. on the c - Axis is (Too) Large .... 0.090 Ang.
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... Please Do !
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C1 - H2 . 1.13 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C3 - H4 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C6 - H7 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C8 - H9 . 1.14 Ang.
PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C14 H10 Ni2 O6
Atom count from _chemical_formula_moiety:C7 H5 Ni1 O3
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 2 Check
PLAT092_ALERT_4_G Check: Wavelength Given is not Cu,Ga,Mo,Ag,In Ka 1.54445 Ang.
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 25 Units
PLAT303_ALERT_2_G Full Occupancy Atom H17 with # Connections 3.00 Check
PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C1 -C10 0.21 Ang.
PLAT432_ALERT_2_G Short Inter X...Y Contact C1 ..C6 . 2.40 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C1 ..C8 . 2.80 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C1 ..C5 . 3.10 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C3 ..C6 . 2.70 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C3 ..C5 . 3.00 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C3 ..C11 . 3.10 Ang.
x,y,-1+z = 1_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C6 ..C10 . 2.90 Ang.
x,y,1+z = 1_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C8 ..C8 . 2.90 Ang.
1-x,1-y,1-z = 2_666 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C8 ..C10 . 3.00 Ang.
x,y,1+z = 1_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C8 ..C10 . 3.00 Ang.
1-x,1-y,1-z = 2_666 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.72 Ratio
PLAT769_ALERT_4_G CIF Embedded explicitly supplied scattering data Please Note
PLAT794_ALERT_5_G Tentative Bond Valency for Ni14 (II) . 1.90 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni15 (II) . 1.87 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 30 Note
PLAT984_ALERT_1_G The Ni-f'= -3.0020 Deviates from the B&C-Value -2.9351 Check
PLAT985_ALERT_1_G The Ni-f"= 0.5090 Deviates from the B&C-Value 0.5123 Check
12 ALERT level A = Most likely a serious problem - resolve or explain
10 ALERT level B = A potentially serious problem, consider carefully
10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
25 ALERT level G = General information/check it is not something unexpected
17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
20 ALERT type 2 Indicator that the structure model may be wrong or deficient
12 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
4 ALERT type 5 Informative message, check
Datablock: Ni_DFT
Alert level A
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
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
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
CELL003_ALERT_1_A _cell_measurement_reflns_used is missing
Number of reflections used to measure unit cell.
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
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
CELL006_ALERT_1_A _cell_measurement_temperature is missing
Measurement temperature (K).
The following tests will not be performed.
CELLK_01
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
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
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
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
DIFF005_ALERT_1_A _diffrn_measurement_method is missing
Mode of intensity measurement and scan.
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
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
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
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
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
DIFF012_ALERT_1_A _diffrn_reflns_av_R_equivalents is missing
R factor for symmetry-equivalent intensities.
The following tests will not be performed
RINTA
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
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
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
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
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
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
DIFF019_ALERT_1_A _diffrn_standards_number is missing
Number of standards used in measurement.
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.
DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing
Percentage decrease in standards intensity.
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
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
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
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
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
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
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
REFI014_ALERT_1_G _refine_ls_hydrogen_treatment is missing
Code for H-atom treatment.
The following tests will not be performed
HYDTR_01
REFI015_ALERT_1_C _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
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
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
ATOM006_ALERT_1_A _atom_site_U_iso_or_equiv is missing
Isotropic atomic displacement paramter, or equivalent from
anisotropic atomic displacement parameters.
ATOM007_ALERT_1_A _atom_site_aniso_label is missing
Unique label identifying the atom site.
GEOM001_ALERT_1_A _geom_bond_atom_site_label_1 is missing
Label identifying the atom site 1.
GEOM002_ALERT_1_A _geom_bond_atom_site_label_2 is missing
Label identifying the atom site 2.
GEOM003_ALERT_1_A _geom_bond_distance is missing
Distance between atom sites 1 and 2.
PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given . Please Do !
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 1.8930 Check
PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do !
PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do !
PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do !
PLAT197_ALERT_1_A Missing _cell_measurement_temperature Datum .... Please Add
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
PLAT699_ALERT_1_A Missing _exptl_crystal_description Value ....... Please Do !
PLAT880_ALERT_1_A No datum for _diffrn_reflns_number supplied .... Please Do !
PLAT881_ALERT_1_A No Datum for _diffrn_reflns_av_R_equivalents ... Please Do !
Alert level B
PLAT420_ALERT_2_B D-H Bond Without Acceptor O16 --H17 . Please Check
Alert level C
PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing .............. 0.00000 Ang.
PLAT142_ALERT_4_C s.u. on b - Axis Small or Missing .............. 0.00000 Ang.
PLAT143_ALERT_4_C s.u. on c - Axis Small or Missing .............. 0.00000 Ang.
PLAT144_ALERT_4_C s.u. on alpha Small or Missing .............. 0.0000 Degree
PLAT145_ALERT_4_C s.u. on beta Small or Missing .............. 0.0000 Degree
PLAT146_ALERT_4_C s.u. on gamma Small or Missing .............. 0.0000 Degree
PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do !
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... Please Do !
PLAT410_ALERT_2_C Short Intra H...H Contact H2 ..H9 . 1.94 Ang.
1-x,1-y,-z = 2_665 Check
PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C14 H10 Ni2 O6
Atom count from _chemical_formula_moiety:C7 H5 Ni1 O3
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 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
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 2 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Ni14 (II) . 1.92 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni15 (III) . 2.95 Info
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check
PLAT882_ALERT_1_G No Datum for _diffrn_reflns_av_unetI/netI ...... Please Do !
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary . Please Do !
PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ... Please Check
52 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
12 ALERT level G = General information/check it is not something unexpected
62 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 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
7 ALERT type 4 Improvement, methodology, query or suggestion
6 ALERT type 5 Informative message, check
Datablock: NH4_X
Alert level A
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.72 Why ?
PLAT411_ALERT_2_A Short Inter H...H Contact H9 ..H18 . 1.67 Ang.
x,1+y,z = 1_565 Check
PLAT417_ALERT_2_A Short Inter D-H..H-D H30 ..H36 . 1.67 Ang.
-1+x,y,z = 1_455 Check
PLAT430_ALERT_2_A Short Inter D...A Contact O23 ..O25 . 2.48 Ang.
-1+x,y,z = 1_455 Check
Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0344 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H30 ..H35 . 2.05 Ang.
-1+x,y,z = 1_455 Check
Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C21 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C22 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C6 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C12 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O25 Check
PLAT334_ALERT_2_C Small <C-C> Benzene Dist. C2 -C5 . 1.36 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C2 - H1 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C3 - H10 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C5 - H8 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C7 - H9 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C13 - H17 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C14 - H18 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C15 - H19 . 1.14 Ang.
PLAT351_ALERT_3_C Long C-H (X0.96,N1.08A) C16 - H20 . 1.14 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N28 - H33 . 1.03 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N28 - H34 . 1.03 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N28 - H35 . 1.03 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N27 - H29 . 1.03 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N27 - H30 . 1.05 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N27 - H31 . 1.03 Ang.
PLAT353_ALERT_3_C Long N-H (N0.87,N1.01A) N27 - H32 . 1.03 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C12 - C21 . 1.55 Ang.
PLAT411_ALERT_2_C Short Inter H...H Contact H1 ..H18 . 2.03 Ang.
-1+x,y,z = 1_455 Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor N28 --H34 . Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor N28 --H35 . Please Check
Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 8 Report
PLAT092_ALERT_4_G Check: Wavelength Given is not Cu,Ga,Mo,Ag,In Ka 0.71361 Ang.
PLAT303_ALERT_2_G Full Occupancy Atom H36 with # Connections 2.00 Check
PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C22 Check
PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C6 - C22 . 1.52 Ang.
PLAT432_ALERT_2_G Short Inter X...Y Contact N27 ..C22 . 2.81 Ang.
-1+x,y,z = 1_455 Check
PLAT721_ALERT_1_G Bond Calc 1.05000, Rep 1.02944 Dev... 0.02 Ang.
N27 -H30 1_555 1_555 ........ # 40 Check
PLAT721_ALERT_1_G Bond Calc 1.05000, Rep 1.02944 Dev... 0.02 Ang.
H30 -N27 1_555 1_555 ........ # 44 Check
PLAT722_ALERT_1_G Angle Calc 108.00, Rep 109.48 Dev... 1.48 Degree
H29 -N27 -H30 1_555 1_555 1_555 # 27 Check
PLAT722_ALERT_1_G Angle Calc 111.00, Rep 109.47 Dev... 1.53 Degree
H30 -N27 -H32 1_555 1_555 1_555 # 31 Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 2.00 Ratio
PLAT769_ALERT_4_G CIF Embedded explicitly supplied scattering data Please Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note
H4 N
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 55 Note
4 ALERT level A = Most likely a serious problem - resolve or explain
2 ALERT level B = A potentially serious problem, consider carefully
26 ALERT level C = Check. Ensure it is not caused by an omission or oversight
14 ALERT level G = General information/check it is not something unexpected
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
19 ALERT type 2 Indicator that the structure model may be wrong or deficient
17 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL003_ALERT_1_A The contact author's name is missing,
_publ_contact_author_name.
PUBL006_ALERT_1_A _publ_requested_journal is missing
e.g. 'Acta Crystallographica Section C'
2 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
# start Validation Reply Form
_vrf_PUBL003_GLOBAL
;
PROBLEM: The contact author's name is missing,
RESPONSE: ...
;
_vrf_PUBL006_GLOBAL
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
;
_vrf_PLAT080_Co_X
;
PROBLEM: Maximum Shift/Error ............................ 2.59 Why ?
RESPONSE: ...
;
_vrf_PLAT701_Co_X
;
PROBLEM: Bond Calc 16.07(6), Rep 2.105(9), Dev.. 232.75 Sigma
RESPONSE: ...
;
_vrf_CELLV01_Ni_X
;
PROBLEM: The supplied cell volume differs from that calculated from
RESPONSE: ...
;
_vrf_PLAT080_Ni_X
;
PROBLEM: Maximum Shift/Error ............................ 4.43 Why ?
RESPONSE: ...
;
_vrf_PLAT341_Ni_X
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.16375 Ang.
RESPONSE: ...
;
_vrf_PLAT701_Ni_X
;
PROBLEM: Bond Calc 15.8(12), Rep 1.953(12), Dev.. 11.54 Sigma
RESPONSE: ...
;
_vrf_EXPT001_Ni_DFT
;
PROBLEM: _exptl_crystal_density_diffrn is missing
RESPONSE: ...
;
_vrf_DIFF001_Ni_DFT
;
PROBLEM: _diffrn_radiation_type is missing
RESPONSE: ...
;
_vrf_DIFF002_Ni_DFT
;
PROBLEM: _diffrn_radiation_wavelength is missing
RESPONSE: ...
;
_vrf_CELL003_Ni_DFT
;
PROBLEM: _cell_measurement_reflns_used is missing
RESPONSE: ...
;
_vrf_CELL004_Ni_DFT
;
PROBLEM: _cell_measurement_theta_min is missing
RESPONSE: ...
;
_vrf_CELL005_Ni_DFT
;
PROBLEM: _cell_measurement_theta_max is missing
RESPONSE: ...
;
_vrf_CELL006_Ni_DFT
;
PROBLEM: _cell_measurement_temperature is missing
RESPONSE: ...
;
_vrf_EXPT004_Ni_DFT
;
PROBLEM: _exptl_absorpt_coefficient_mu is missing
RESPONSE: ...
;
_vrf_EXPT005_Ni_DFT
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: ...
;
_vrf_EXPT009_Ni_DFT
;
PROBLEM: No crystal dimensions have been given.
RESPONSE: ...
;
_vrf_EXPT010_Ni_DFT
;
PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: ...
;
_vrf_DIFF003_Ni_DFT
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: ...
;
_vrf_DIFF005_Ni_DFT
;
PROBLEM: _diffrn_measurement_method is missing
RESPONSE: ...
;
_vrf_DIFF007_Ni_DFT
;
PROBLEM: _diffrn_reflns_number is missing
RESPONSE: ...
;
_vrf_REFL001_Ni_DFT
;
PROBLEM: _reflns_number_total is missing
RESPONSE: ...
;
_vrf_REFL002_Ni_DFT
;
PROBLEM: _reflns_number_gt is missing
RESPONSE: ...
;
_vrf_REFL004_Ni_DFT
;
PROBLEM: _reflns_threshold_expression is missing
RESPONSE: ...
;
_vrf_DIFF008_Ni_DFT
;
PROBLEM: _diffrn_reflns_theta_max is missing
RESPONSE: ...
;
_vrf_DIFF012_Ni_DFT
;
PROBLEM: _diffrn_reflns_av_R_equivalents is missing
RESPONSE: ...
;
_vrf_DIFF013_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_h_min is missing
RESPONSE: ...
;
_vrf_DIFF014_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_h_max is missing
RESPONSE: ...
;
_vrf_DIFF015_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_k_min is missing
RESPONSE: ...
;
_vrf_DIFF016_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_k_max is missing
RESPONSE: ...
;
_vrf_DIFF017_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_l_min is missing
RESPONSE: ...
;
_vrf_DIFF018_Ni_DFT
;
PROBLEM: _diffrn_reflns_limit_l_max is missing
RESPONSE: ...
;
_vrf_DIFF019_Ni_DFT
;
PROBLEM: _diffrn_standards_number is missing
RESPONSE: ...
;
_vrf_DIFF020_Ni_DFT
;
PROBLEM: _diffrn_standards_interval_count and
RESPONSE: ...
;
_vrf_DIFF022_Ni_DFT
;
PROBLEM: _diffrn_standards_decay_% is missing
RESPONSE: ...
;
_vrf_REFI001_Ni_DFT
;
PROBLEM: _refine_ls_structure_factor_coef is missing
RESPONSE: ...
;
_vrf_REFI003_Ni_DFT
;
PROBLEM: _refine_ls_R_factor_gt is missing
RESPONSE: ...
;
_vrf_REFI005_Ni_DFT
;
PROBLEM: _refine_ls_wR_factor_ref is missing
RESPONSE: ...
;
_vrf_REFI007_Ni_DFT
;
PROBLEM: _refine_ls_goodness_of_fit_ref is missing
RESPONSE: ...
;
_vrf_REFI009_Ni_DFT
;
PROBLEM: _refine_ls_number_reflns is missing
RESPONSE: ...
;
_vrf_REFI010_Ni_DFT
;
PROBLEM: _refine_ls_number_parameters is missing
RESPONSE: ...
;
_vrf_REFI011_Ni_DFT
;
PROBLEM: _refine_ls_weighting_scheme is missing
RESPONSE: ...
;
_vrf_REFI017_Ni_DFT
;
PROBLEM: _refine_diff_density_max is missing
RESPONSE: ...
;
_vrf_REFI018_Ni_DFT
;
PROBLEM: _refine_diff_density_min is missing
RESPONSE: ...
;
_vrf_ATOM006_Ni_DFT
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: ...
;
_vrf_ATOM007_Ni_DFT
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: ...
;
_vrf_GEOM001_Ni_DFT
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: ...
;
_vrf_GEOM002_Ni_DFT
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: ...
;
_vrf_GEOM003_Ni_DFT
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: ...
;
_vrf_PLAT039_Ni_DFT
;
PROBLEM: _diffrn_measured_fraction_theta_full Not Given . Please Do !
RESPONSE: ...
;
_vrf_PLAT044_Ni_DFT
;
PROBLEM: Calculated and Reported Density Dx Differ by .. 1.8930 Check
RESPONSE: ...
;
_vrf_PLAT183_Ni_DFT
;
PROBLEM: Missing _cell_measurement_reflns_used Value .... Please Do !
RESPONSE: ...
;
_vrf_PLAT184_Ni_DFT
;
PROBLEM: Missing _cell_measurement_theta_min Value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT185_Ni_DFT
;
PROBLEM: Missing _cell_measurement_theta_max Value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT197_Ni_DFT
;
PROBLEM: Missing _cell_measurement_temperature Datum .... Please Add
RESPONSE: ...
;
_vrf_PLAT198_Ni_DFT
;
PROBLEM: Missing _diffrn_ambient_temperature Datum .... Please Add
RESPONSE: ...
;
_vrf_PLAT699_Ni_DFT
;
PROBLEM: Missing _exptl_crystal_description Value ....... Please Do !
RESPONSE: ...
;
_vrf_PLAT880_Ni_DFT
;
PROBLEM: No datum for _diffrn_reflns_number supplied .... Please Do !
RESPONSE: ...
;
_vrf_PLAT881_Ni_DFT
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ... Please Do !
RESPONSE: ...
;
_vrf_PLAT080_NH4_X
;
PROBLEM: Maximum Shift/Error ............................ 0.72 Why ?
RESPONSE: ...
;
_vrf_PLAT411_NH4_X
;
PROBLEM: Short Inter H...H Contact H9 ..H18 . 1.67 Ang.
RESPONSE: ...
;
_vrf_PLAT417_NH4_X
;
PROBLEM: Short Inter D-H..H-D H30 ..H36 . 1.67 Ang.
RESPONSE: ...
;
_vrf_PLAT430_NH4_X
;
PROBLEM: Short Inter D...A Contact O23 ..O25 . 2.48 Ang.
RESPONSE: ...
;
# end Validation Reply Form