Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- Mean (Na-O) = 0.000 Å
- Mean (Na-O) = 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: Na3Citrate_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
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
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.
POWD001_ALERT_1_A _pd_proc_ls_prof_wR_factor (R_wp) and
_refine_ls_goodness_of_fit_all are missing.
These should be present for a powder diffraction study.
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_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
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 2.0037 Check
PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please 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 !
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
Alert level B
POWD004_ALERT_1_B No 'Bragg' R factor has been given. Please supply a value
for _refine_ls_R_factor_all [R(F)], refine_ls_R_Fsqd_factor
[R(F^2)] or _refine_ls_R_I_factor [R(I)].
Alert level C
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
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C1 Check
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0056 Ang.
PLAT751_ALERT_4_C Bond Calc 1.10000, Rep 1.098(4) ...... Senseless s.u.
C2 -H7 1.555 1.555 ......... Bond # 6 Check
PLAT751_ALERT_4_C Bond Calc 1.09000, Rep 1.092(6) ...... Senseless s.u.
C2 -H8 1.555 1.555 ......... Bond # 7 Check
PLAT751_ALERT_4_C Bond Calc 1.10000, Rep 1.097(4) ...... Senseless s.u.
C4 -H9 1.555 1.555 ......... Bond # 14 Check
PLAT751_ALERT_4_C Bond Calc 1.03000, Rep 1.029(5) ...... Senseless s.u.
C4 -H10 1.555 1.555 ......... Bond # 15 Check
PLAT751_ALERT_4_C Bond Calc 1.10000, Rep 1.098(4) ...... Senseless s.u.
H7 -C2 1.555 1.555 ......... Bond # 22 Check
PLAT751_ALERT_4_C Bond Calc 1.09000, Rep 1.092(6) ...... Senseless s.u.
H8 -C2 1.555 1.555 ......... Bond # 23 Check
PLAT751_ALERT_4_C Bond Calc 1.10000, Rep 1.097(4) ...... Senseless s.u.
H9 -C4 1.555 1.555 ......... Bond # 24 Check
PLAT751_ALERT_4_C Bond Calc 1.03000, Rep 1.029(5) ...... Senseless s.u.
H10 -C4 1.555 1.555 ......... Bond # 25 Check
PLAT751_ALERT_4_C Bond Calc 0.99000, Rep 0.992(3) ...... Senseless s.u.
O17 -H18 1.555 1.555 ......... Bond # 47 Check
PLAT751_ALERT_4_C Bond Calc 0.99000, Rep 0.992(3) ...... Senseless s.u.
H18 -O17 1.555 1.555 ......... Bond # 50 Check
PLAT752_ALERT_4_C Angle Calc 106.00, Rep 106.3(3) ...... Senseless s.u.
C1 -C2 -H7 1.555 1.555 1.555 # 5
PLAT752_ALERT_4_C Angle Calc 111.00, Rep 110.9(4) ...... Senseless s.u.
C1 -C2 -H8 1.555 1.555 1.555 # 6
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109.4(4) ...... Senseless s.u.
C3 -C2 -H7 1.555 1.555 1.555 # 7
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109.1(3) ...... Senseless s.u.
C3 -C2 -H8 1.555 1.555 1.555 # 8
PLAT752_ALERT_4_C Angle Calc 106.00, Rep 106.2(3) ...... Senseless s.u.
H7 -C2 -H8 1.555 1.555 1.555 # 9
PLAT752_ALERT_4_C Angle Calc 107.00, Rep 107.2(3) ...... Senseless s.u.
C3 -C4 -H9 1.555 1.555 1.555 # 17
PLAT752_ALERT_4_C Angle Calc 113.00, Rep 113.4(4) ...... Senseless s.u.
C3 -C4 -H10 1.555 1.555 1.555 # 18
PLAT752_ALERT_4_C Angle Calc 107.00, Rep 106.7(4) ...... Senseless s.u.
C5 -C4 -H9 1.555 1.555 1.555 # 19
PLAT752_ALERT_4_C Angle Calc 106.00, Rep 106.4(4) ...... Senseless s.u.
C5 -C4 -H10 1.555 1.555 1.555 # 20
PLAT752_ALERT_4_C Angle Calc 111.00, Rep 111.4(4) ...... Senseless s.u.
H9 -C4 -H10 1.555 1.555 1.555 # 21
PLAT752_ALERT_4_C Angle Calc 117.00, Rep 117.30(18) ...... Senseless s.u.
C2 -H8 -NA21 1.555 1.555 1.555 # 29
PLAT752_ALERT_4_C Angle Calc 103.00, Rep 103.4(3) ...... Senseless s.u.
C3 -O17 -H18 1.555 1.555 1.555 # 54
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
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT142_ALERT_4_G s.u. on b - Axis Small or Missing .............. 0.00004 Ang.
PLAT143_ALERT_4_G s.u. on c - Axis Small or Missing .............. 0.00007 Ang.
PLAT791_ALERT_4_G The Model has Chirality at C3 (Chiral 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
12 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
25 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
18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
26 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Datablock: Na3Citrate_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
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
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.
POWD001_ALERT_1_A _pd_proc_ls_prof_wR_factor (R_wp) and
_refine_ls_goodness_of_fit_all are missing.
These should be present for a powder diffraction study.
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_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
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
calculated from the _atom_type* data lies outside
the range 0.90 <> 1.10
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 98.03
TEST: Calculate formula weight from _atom_type_*
atom mass num sum
Na 22.99 24 551.76
C 12.01 48 576.53
H 1.01 72 72.58
O 16.00 72 1151.93
Calculated formula weight 1176.40
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 98.03
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
Na 22.99 12.00 275.88
C 12.01 24.00 288.26
H 1.01 36.00 36.29
O 16.00 36.00 575.96
Calculated formula weight 1176.40
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 269.59 Check
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 1.8123 Check
PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed Please 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 !
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
PLAT701_ALERT_1_A Bond Calc 21.0922(15), Rep 2.38210(7), Dev.. 12473.43 Sigma
NA1 -O9 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 22.2945(16), Rep 2.31650(7), Dev.. 12486.23 Sigma
NA2 -O2 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 21.1703(15), Rep 2.40000(9), Dev.. 12513.57 Sigma
NA3 -O1 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 19.6957(14), Rep 2.61930(9), Dev.. 12197.46 Sigma
NA3 -O2 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 21.1703(15), Rep 2.40000(9), Dev.. 12513.57 Sigma
O1 -NA3 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 22.2945(16), Rep 2.31650(7), Dev.. 12486.23 Sigma
O2 -NA2 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 19.6957(14), Rep 2.61930(9), Dev.. 12197.46 Sigma
O2 -NA3 1.555 7.445
PLAT701_ALERT_1_A Bond Calc 21.0922(15), Rep 2.38210(7), Dev.. 12473.43 Sigma
O9 -NA1 1.555 7.445
PLAT702_ALERT_1_A Angle Calc 65.01(1), Rep 99.74, Dev.. 3473.24 Sigma
O1 -NA1 -O8 1.555 1.555 4.565 # 32
PLAT702_ALERT_1_A Angle Calc 93.69(1), Rep 97.76, Dev.. 406.90 Sigma
O5 -NA1 -O8 1.555 1.555 4.565 # 36
PLAT702_ALERT_1_A Angle Calc 53.83(1), Rep 141.36, Dev.. 8753.01 Sigma
O5 -NA1 -O8 3.665 1.555 4.565 # 39
PLAT702_ALERT_1_A Angle Calc 106.83(1), Rep 88.16, Dev.. 1867.20 Sigma
O6 -NA1 -O8 3.665 1.555 4.565 # 41
PLAT702_ALERT_1_A Angle Calc 83.13(1), Rep 82.79, Dev.. 33.60 Sigma
O8 -NA1 -O9 4.565 1.555 7.555 # 43
PLAT702_ALERT_1_A Angle Calc 94.18(1), Rep 87.87, Dev.. 631.24 Sigma
NA1 -O8 -NA2 4.566 1.555 1.555 # 106
PLAT722_ALERT_1_A Angle Calc 122.00, Rep 114.40 Dev... 7.60 Degree
NA1 -O8 -H6 4.566 1.555 1.555 # 107
PLAT722_ALERT_1_A Angle Calc 105.00, Rep 117.96 Dev... 12.96 Degree
NA1 -O8 -H7 4.566 1.555 1.555 # 108
Alert level B
POWD004_ALERT_1_B No 'Bragg' R factor has been given. Please supply a value
for _refine_ls_R_factor_all [R(F)], refine_ls_R_Fsqd_factor
[R(F^2)] or _refine_ls_R_I_factor [R(I)].
PLAT731_ALERT_1_B Bond Calc 21.0922(15), Rep 2.38210(7) ...... 10 s.u.-R
NA1 -O9 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 22.2945(16), Rep 2.31650(7) ...... 10 s.u.-R
NA2 -O2 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 21.1703(15), Rep 2.40000(9) ...... 10 s.u.-R
NA3 -O1 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 19.6957(14), Rep 2.61930(9) ...... 10 s.u.-R
NA3 -O2 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 21.1703(15), Rep 2.40000(9) ...... 10 s.u.-R
O1 -NA3 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 22.2945(16), Rep 2.31650(7) ...... 10 s.u.-R
O2 -NA2 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 19.6957(14), Rep 2.61930(9) ...... 10 s.u.-R
O2 -NA3 1.555 7.445
PLAT731_ALERT_1_B Bond Calc 21.0922(15), Rep 2.38210(7) ...... 10 s.u.-R
O9 -NA1 1.555 7.445
Alert level C
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
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... Please Do !
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C4 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C5 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C6 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O4 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O5 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O6 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O7 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O8 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O9 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C4 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C5 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C6 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O4 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O5 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O6 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O7 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O8 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O9 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C4 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C5 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C6 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O4 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O5 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O6 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O7 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O8 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O9 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97017(4) ...... Senseless s.u.
C2 -H1 1.555 1.555 ......... Bond # 5 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97131(5) ...... Senseless s.u.
C2 -H2 1.555 1.555 ......... Bond # 6 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97017(4) ...... Senseless s.u.
H1 -C2 1.555 1.555 ......... Bond # 8 Check
PLAT751_ALERT_4_C Bond Calc 1.57000, Rep 1.56599(5) ...... Senseless s.u.
H1 -H2 1.555 1.555 ......... Bond # 9 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97131(5) ...... Senseless s.u.
H2 -C2 1.555 1.555 ......... Bond # 10 Check
PLAT751_ALERT_4_C Bond Calc 1.57000, Rep 1.56599(5) ...... Senseless s.u.
H2 -H1 1.555 1.555 ......... Bond # 11 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.96963(3) ...... Senseless s.u.
C4 -H3 1.555 1.555 ......... Bond # 17 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97061(4) ...... Senseless s.u.
C4 -H4 1.555 1.555 ......... Bond # 18 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.96963(3) ...... Senseless s.u.
H3 -C4 1.555 1.555 ......... Bond # 20 Check
PLAT751_ALERT_4_C Bond Calc 1.56000, Rep 1.56173(5) ...... Senseless s.u.
H3 -H4 1.555 1.555 ......... Bond # 21 Check
PLAT751_ALERT_4_C Bond Calc 0.97000, Rep 0.97061(4) ...... Senseless s.u.
H4 -C4 1.555 1.555 ......... Bond # 22 Check
PLAT751_ALERT_4_C Bond Calc 1.56000, Rep 1.56173(5) ...... Senseless s.u.
H4 -H3 1.555 1.555 ......... Bond # 23 Check
PLAT751_ALERT_4_C Bond Calc 0.82000, Rep 0.82218(4) ...... Senseless s.u.
O7 -H5 1.555 1.555 ......... Bond # 69 Check
PLAT751_ALERT_4_C Bond Calc 0.82000, Rep 0.82218(4) ...... Senseless s.u.
H5 -O7 1.555 1.555 ......... Bond # 70 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.80530(3) ...... Senseless s.u.
O8 -H6 1.555 1.555 ......... Bond # 73 Check
PLAT751_ALERT_4_C Bond Calc 0.84000, Rep 0.84252(4) ...... Senseless s.u.
O8 -H7 1.555 1.555 ......... Bond # 74 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.80530(3) ...... Senseless s.u.
H6 -O8 1.555 1.555 ......... Bond # 75 Check
PLAT751_ALERT_4_C Bond Calc 0.84000, Rep 0.84252(4) ...... Senseless s.u.
H7 -O8 1.555 1.555 ......... Bond # 76 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.81014(4) ...... Senseless s.u.
O9 -H8 1.555 1.555 ......... Bond # 79 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.81097(3) ...... Senseless s.u.
O9 -H9 1.555 1.555 ......... Bond # 80 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.81014(4) ...... Senseless s.u.
H8 -O9 1.555 1.555 ......... Bond # 81 Check
PLAT751_ALERT_4_C Bond Calc 1.37000, Rep 1.36707(8) ...... Senseless s.u.
H8 -H9 1.555 1.555 ......... Bond # 82 Check
PLAT751_ALERT_4_C Bond Calc 0.81000, Rep 0.81097(3) ...... Senseless s.u.
H9 -O9 1.555 1.555 ......... Bond # 83 Check
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 108.63 ...... Senseless s.u.
C1 -C2 -H1 1.555 1.555 1.555 # 4
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 108.65 ...... Senseless s.u.
C1 -C2 -H2 1.555 1.555 1.555 # 5
PLAT752_ALERT_4_C Angle Calc 108.00, Rep 107.53 ...... Senseless s.u.
H1 -C2 -H2 1.555 1.555 1.555 # 7
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 108.64 ...... Senseless s.u.
H1 -C2 -C3 1.555 1.555 1.555 # 8
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 108.66 ...... Senseless s.u.
H2 -C2 -C3 1.555 1.555 1.555 # 9
PLAT752_ALERT_4_C Angle Calc 108.00, Rep 107.96 ...... Senseless s.u.
C3 -C4 -H3 1.555 1.555 1.555 # 16
PLAT752_ALERT_4_C Angle Calc 108.00, Rep 107.93 ...... Senseless s.u.
C3 -C4 -H4 1.555 1.555 1.555 # 17
PLAT752_ALERT_4_C Angle Calc 107.00, Rep 107.20 ...... Senseless s.u.
H3 -C4 -H4 1.555 1.555 1.555 # 19
PLAT752_ALERT_4_C Angle Calc 108.00, Rep 107.94 ...... Senseless s.u.
H3 -C4 -C5 1.555 1.555 1.555 # 20
PLAT752_ALERT_4_C Angle Calc 108.00, Rep 107.97 ...... Senseless s.u.
H4 -C4 -C5 1.555 1.555 1.555 # 21
PLAT752_ALERT_4_C Angle Calc 127.00, Rep 127.20 ...... Senseless s.u.
O7 -NA3 -H8 1.555 1.555 1.555 # 78
PLAT752_ALERT_4_C Angle Calc 19.00, Rep 19.08 ...... Senseless s.u.
O9 -NA3 -H8 1.555 1.555 1.555 # 79
PLAT752_ALERT_4_C Angle Calc 104.00, Rep 103.90 ...... Senseless s.u.
C3 -O7 -H5 1.555 1.555 1.555 # 102
PLAT752_ALERT_4_C Angle Calc 105.00, Rep 105.06 ...... Senseless s.u.
NA2 -O7 -H5 1.555 1.555 1.555 # 104
PLAT752_ALERT_4_C Angle Calc 107.00, Rep 106.51 ...... Senseless s.u.
NA3 -O7 -H5 1.555 1.555 1.555 # 105
PLAT752_ALERT_4_C Angle Calc 115.00, Rep 115.15 ...... Senseless s.u.
NA2 -O8 -H6 1.555 1.555 1.555 # 109
PLAT752_ALERT_4_C Angle Calc 111.00, Rep 110.90 ...... Senseless s.u.
NA2 -O8 -H7 1.555 1.555 1.555 # 110
PLAT752_ALERT_4_C Angle Calc 109.00, Rep 109.28 ...... Senseless s.u.
H6 -O8 -H7 1.555 1.555 1.555 # 111
PLAT752_ALERT_4_C Angle Calc 85.00, Rep 85.22 ...... Senseless s.u.
NA3 -O9 -H8 1.555 1.555 1.555 # 115
PLAT752_ALERT_4_C Angle Calc 129.00, Rep 128.99 ...... Senseless s.u.
NA3 -O9 -H9 1.555 1.555 1.555 # 116
PLAT752_ALERT_4_C Angle Calc 115.00, Rep 114.98 ...... Senseless s.u.
H8 -O9 -H9 1.555 1.555 1.555 # 117
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_type* data.
Atom count from _chemical_formula_sum:C12 H14 O16
Atom count from the _atom_type data: C24 H36 Na12 O36
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:C12 H14 O16
Atom count from the _atom_site data: C24 H36 Na12 O36
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 5 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 4.00 Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 7 Units
PLAT793_ALERT_4_G The Model has Chirality at C3 (Centro SPGR) R 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
31 ALERT level A = Most likely a serious problem - resolve or explain
9 ALERT level B = A potentially serious problem, consider carefully
101 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
46 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 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
100 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Datablock: Na3Citrate_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
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
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
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
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
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
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
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
ATOM007_ALERT_1_A _atom_site_aniso_label is missing
Unique label identifying the atom site.
PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 2.0037 Check
PLAT047_ALERT_1_A SumFormula Not Given ........................... Please Do !
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 !
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add
Alert level C
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.
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.
PLAT145_ALERT_4_C s.u. on beta Small or Missing .............. 0.0000 Degree
PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do !
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C4 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C5 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . C6 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O11 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O12 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O13 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O14 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O15 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O16 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O17 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA19 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA20 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . NA21 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C4 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C5 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . C6 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O11 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O12 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O13 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O14 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O15 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O16 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O17 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA19 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA20 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . NA21 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C4 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C5 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . C6 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O11 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O12 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O13 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O14 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O15 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O16 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O17 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA19 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA20 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . NA21 Check
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
PLAT726_ALERT_2_G H...A Calc 3.30000, Rep 2.35600 Dev... 0.94 Ang.
H8 -O17 1.555 1.555 ......... Bond # 17 Check
PLAT727_ALERT_1_G D...A Calc 2.39422, Rep 3.35500 Dev... 0.96 Ang.
C2 -O17 1.555 1.555 ......... Bond # 17 Check
PLAT728_ALERT_1_G D-H..A Calc 28.00, Rep 152.20 Dev... 124.20 Degree
C2 -H8 -O17 1.555 1.555 1.555 # 0
PLAT791_ALERT_4_G The Model has Chirality at C3 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at C5 (Chiral SPGR) R Verify
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check
PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ... Please Check
41 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
56 ALERT level C = Check. Ensure it is not caused by an omission or oversight
11 ALERT level G = General information/check it is not something unexpected
48 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
55 ALERT type 4 Improvement, methodology, query or suggestion
4 ALERT type 5 Informative message, check
# start Validation Reply Form
_vrf_DIFF001_Na3Citrate_phase_1
;
PROBLEM: _diffrn_radiation_type is missing
RESPONSE: ...
;
_vrf_DIFF002_Na3Citrate_phase_1
;
PROBLEM: _diffrn_radiation_wavelength is missing
RESPONSE: ...
;
_vrf_EXPT010_Na3Citrate_phase_1
;
PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: ...
;
_vrf_DIFF003_Na3Citrate_phase_1
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: ...
;
_vrf_POWD001_Na3Citrate_phase_1
;
PROBLEM: _pd_proc_ls_prof_wR_factor (R_wp) and
RESPONSE: ...
;
_vrf_REFI010_Na3Citrate_phase_1
;
PROBLEM: _refine_ls_number_parameters is missing
RESPONSE: ...
;
_vrf_PLAT044_Na3Citrate_phase_1
;
PROBLEM: Calculated and Reported Density Dx Differ by .. 2.0037 Check
RESPONSE: ...
;
_vrf_PLAT091_Na3Citrate_phase_1
;
PROBLEM: No Wavelength found in CIF - 0.71073 Ang Assumed Please Check
RESPONSE: ...
;
_vrf_PLAT183_Na3Citrate_phase_1
;
PROBLEM: Missing _cell_measurement_reflns_used value .... Please Do !
RESPONSE: ...
;
_vrf_PLAT184_Na3Citrate_phase_1
;
PROBLEM: Missing _cell_measurement_theta_min value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT185_Na3Citrate_phase_1
;
PROBLEM: Missing _cell_measurement_theta_max value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT198_Na3Citrate_phase_1
;
PROBLEM: Missing _diffrn_ambient_temperature Datum .... Please Add
RESPONSE: ...
;
_vrf_DIFF001_Na3Citrate_phase_2
;
PROBLEM: _diffrn_radiation_type is missing
RESPONSE: ...
;
_vrf_DIFF002_Na3Citrate_phase_2
;
PROBLEM: _diffrn_radiation_wavelength is missing
RESPONSE: ...
;
_vrf_EXPT010_Na3Citrate_phase_2
;
PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: ...
;
_vrf_DIFF003_Na3Citrate_phase_2
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: ...
;
_vrf_POWD001_Na3Citrate_phase_2
;
PROBLEM: _pd_proc_ls_prof_wR_factor (R_wp) and
RESPONSE: ...
;
_vrf_REFI010_Na3Citrate_phase_2
;
PROBLEM: _refine_ls_number_parameters is missing
RESPONSE: ...
;
_vrf_CHEMW03_Na3Citrate_phase_2
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: ...
;
_vrf_PLAT043_Na3Citrate_phase_2
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 269.59 Check
RESPONSE: ...
;
_vrf_PLAT044_Na3Citrate_phase_2
;
PROBLEM: Calculated and Reported Density Dx Differ by .. 1.8123 Check
RESPONSE: ...
;
_vrf_PLAT091_Na3Citrate_phase_2
;
PROBLEM: No Wavelength found in CIF - 0.71073 Ang Assumed Please Check
RESPONSE: ...
;
_vrf_PLAT183_Na3Citrate_phase_2
;
PROBLEM: Missing _cell_measurement_reflns_used value .... Please Do !
RESPONSE: ...
;
_vrf_PLAT184_Na3Citrate_phase_2
;
PROBLEM: Missing _cell_measurement_theta_min value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT185_Na3Citrate_phase_2
;
PROBLEM: Missing _cell_measurement_theta_max value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT198_Na3Citrate_phase_2
;
PROBLEM: Missing _diffrn_ambient_temperature Datum .... Please Add
RESPONSE: ...
;
_vrf_PLAT701_Na3Citrate_phase_2
;
PROBLEM: Bond Calc 21.0922(15), Rep 2.38210(7), Dev.. 12473.43 Sigma
RESPONSE: ...
;
_vrf_PLAT702_Na3Citrate_phase_2
;
PROBLEM: Angle Calc 65.01(1), Rep 99.74, Dev.. 3473.24 Sigma
RESPONSE: ...
;
_vrf_PLAT722_Na3Citrate_phase_2
;
PROBLEM: Angle Calc 122.00, Rep 114.40 Dev... 7.60 Degree
RESPONSE: ...
;
_vrf_CHEM001_Na3Citrate_DFT
;
PROBLEM: _chemical_formula_sum is missing
RESPONSE: ...
;
_vrf_EXPT001_Na3Citrate_DFT
;
PROBLEM: _exptl_crystal_density_diffrn is missing
RESPONSE: ...
;
_vrf_CELL003_Na3Citrate_DFT
;
PROBLEM: _cell_measurement_reflns_used is missing
RESPONSE: ...
;
_vrf_CELL004_Na3Citrate_DFT
;
PROBLEM: _cell_measurement_theta_min is missing
RESPONSE: ...
;
_vrf_CELL005_Na3Citrate_DFT
;
PROBLEM: _cell_measurement_theta_max is missing
RESPONSE: ...
;
_vrf_EXPT004_Na3Citrate_DFT
;
PROBLEM: _exptl_absorpt_coefficient_mu is missing
RESPONSE: ...
;
_vrf_EXPT005_Na3Citrate_DFT
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: ...
;
_vrf_EXPT009_Na3Citrate_DFT
;
PROBLEM: No crystal dimensions have been given.
RESPONSE: ...
;
_vrf_EXPT108_Na3Citrate_DFT
;
PROBLEM: The magnitudes of the crystal dimensions do not
RESPONSE: ...
;
_vrf_EXPT010_Na3Citrate_DFT
;
PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: ...
;
_vrf_DIFF005_Na3Citrate_DFT
;
PROBLEM: _diffrn_measurement_method is missing
RESPONSE: ...
;
_vrf_DIFF007_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_number is missing
RESPONSE: ...
;
_vrf_REFL001_Na3Citrate_DFT
;
PROBLEM: _reflns_number_total is missing
RESPONSE: ...
;
_vrf_REFL002_Na3Citrate_DFT
;
PROBLEM: _reflns_number_gt is missing
RESPONSE: ...
;
_vrf_REFL004_Na3Citrate_DFT
;
PROBLEM: _reflns_threshold_expression is missing
RESPONSE: ...
;
_vrf_DIFF008_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_theta_max is missing
RESPONSE: ...
;
_vrf_DIFF013_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_h_min is missing
RESPONSE: ...
;
_vrf_DIFF014_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_h_max is missing
RESPONSE: ...
;
_vrf_DIFF015_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_k_min is missing
RESPONSE: ...
;
_vrf_DIFF016_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_k_max is missing
RESPONSE: ...
;
_vrf_DIFF017_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_l_min is missing
RESPONSE: ...
;
_vrf_DIFF018_Na3Citrate_DFT
;
PROBLEM: _diffrn_reflns_limit_l_max is missing
RESPONSE: ...
;
_vrf_DIFF019_Na3Citrate_DFT
;
PROBLEM: _diffrn_standards_number is missing
RESPONSE: ...
;
_vrf_DIFF020_Na3Citrate_DFT
;
PROBLEM: _diffrn_standards_interval_count and
RESPONSE: ...
;
_vrf_DIFF022_Na3Citrate_DFT
;
PROBLEM: _diffrn_standards_decay_% is missing
RESPONSE: ...
;
_vrf_REFI001_Na3Citrate_DFT
;
PROBLEM: _refine_ls_structure_factor_coef is missing
RESPONSE: ...
;
_vrf_REFI003_Na3Citrate_DFT
;
PROBLEM: _refine_ls_R_factor_gt is missing
RESPONSE: ...
;
_vrf_REFI005_Na3Citrate_DFT
;
PROBLEM: _refine_ls_wR_factor_ref is missing
RESPONSE: ...
;
_vrf_REFI007_Na3Citrate_DFT
;
PROBLEM: _refine_ls_goodness_of_fit_ref is missing
RESPONSE: ...
;
_vrf_REFI009_Na3Citrate_DFT
;
PROBLEM: _refine_ls_number_reflns is missing
RESPONSE: ...
;
_vrf_REFI010_Na3Citrate_DFT
;
PROBLEM: _refine_ls_number_parameters is missing
RESPONSE: ...
;
_vrf_REFI011_Na3Citrate_DFT
;
PROBLEM: _refine_ls_weighting_scheme is missing
RESPONSE: ...
;
_vrf_REFI017_Na3Citrate_DFT
;
PROBLEM: _refine_diff_density_max is missing
RESPONSE: ...
;
_vrf_REFI018_Na3Citrate_DFT
;
PROBLEM: _refine_diff_density_min is missing
RESPONSE: ...
;
_vrf_ATOM007_Na3Citrate_DFT
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: ...
;
_vrf_PLAT044_Na3Citrate_DFT
;
PROBLEM: Calculated and Reported Density Dx Differ by .. 2.0037 Check
RESPONSE: ...
;
_vrf_PLAT047_Na3Citrate_DFT
;
PROBLEM: SumFormula Not Given ........................... Please Do !
RESPONSE: ...
;
_vrf_PLAT183_Na3Citrate_DFT
;
PROBLEM: Missing _cell_measurement_reflns_used value .... Please Do !
RESPONSE: ...
;
_vrf_PLAT184_Na3Citrate_DFT
;
PROBLEM: Missing _cell_measurement_theta_min value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT185_Na3Citrate_DFT
;
PROBLEM: Missing _cell_measurement_theta_max value ...... Please Do !
RESPONSE: ...
;
_vrf_PLAT198_Na3Citrate_DFT
;
PROBLEM: Missing _diffrn_ambient_temperature Datum .... Please Add
RESPONSE: ...
;
# end Validation Reply Form