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The crystal structure of anhydrous tris­odium citrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The five-, six-, and five-coordinate Na polyhedra share edges and corners to form a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989016007453/vn2111sup1.cif
Contains datablocks NA3CITRATE_publ, Na3Citrate_DFT, NA3CITRATE_overall, Na3Citrate_phase_1, Na3Citrate_phase_2, NA3CITRATE_p_01

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989016007453/vn2111Na3Citrate_phase_1sup2.cml
Supplementary material

CCDC references: 1478189; 1478188; 1478190

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • Mean [sigma](Na-O) = 0.000 Å
  • Mean [sigma](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

Computing details top

(Na3Citrate_phase_1) Trisodium citrate top
Crystal data top
Na3(C6H5O7)c = 11.03447 (7) Å
Mr = 258.07β = 103.8797 (6)°
Monoclinic, P21V = 427.74 (1) Å3
Hall symbol: P 2ybZ = 2
a = 7.34705 (5) ÅT = 293 K
b = 5.43482 (4) Å
Data collection top
2θmin = 0.5°, 2θmax = 50.0°, 2θstep = 0.001°
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.5224 (5)0.381750.1958 (4)0.0157 (4)*
C20.6922 (5)0.3880 (11)0.3074 (3)0.0067 (9)*
C30.8567 (5)0.5386 (10)0.2868 (3)0.0067 (9)*
C41.0366 (5)0.4640 (10)0.3842 (4)0.0067 (9)*
C51.2023 (5)0.6347 (10)0.3794 (4)0.0157 (4)*
C60.8848 (6)0.4726 (10)0.1548 (4)0.0157 (4)*
H70.64280.466640.385480.0087 (11)*
H80.740290.201950.335890.0087 (11)*
H91.008310.487990.47670.0087 (11)*
H101.080260.287770.372250.0087 (11)*
O110.4714 (5)0.5729 (8)0.1317 (3)0.0157 (4)*
O120.4413 (5)0.1760 (8)0.1782 (3)0.0157 (4)*
O131.3623 (4)0.5618 (9)0.4457 (3)0.0157 (4)*
O141.1800 (4)0.8466 (10)0.3267 (3)0.0157 (4)*
O150.8895 (5)0.2494 (9)0.1281 (3)0.0157 (4)*
O160.9014 (5)0.6501 (10)0.0875 (3)0.0157 (4)*
O170.8078 (4)0.7917 (8)0.2931 (3)0.0157 (4)*
H180.926010.879240.292560.0205 (5)*
Na190.1355 (3)0.5364 (7)0.10917 (18)0.0232 (4)*
Na200.3462 (3)0.0710 (8)0.07677 (18)0.0232 (4)*
Na210.5075 (3)0.0927 (8)0.35877 (15)0.0232 (4)*
Geometric parameters (Å, º) top
C1—C21.529 (3)O13—Na21i2.465 (4)
C1—O111.262 (4)O13—Na21iv2.299 (4)
C1—O121.260 (4)O14—C51.282 (4)
C2—C11.529 (3)O14—Na19v2.429 (3)
C2—C31.521 (3)O14—Na21i2.370 (3)
C2—H71.098 (4)O15—C61.251 (4)
C2—H81.092 (6)O15—Na19vi2.430 (4)
C3—C21.521 (3)O15—Na20iii2.425 (4)
C3—C41.544 (3)O16—C61.241 (4)
C3—C61.560 (3)O16—Na19i2.351 (3)
C3—O171.427 (4)O16—Na19v2.392 (4)
C4—C31.544 (3)O16—Na20i2.349 (4)
C4—C51.542 (3)O17—C31.427 (4)
C4—H91.097 (4)O17—H180.992 (3)
C4—H101.029 (5)O17—Na20i2.497 (4)
C5—C41.542 (3)O17—Na21vii2.561 (4)
C5—O131.289 (4)H18—O170.992 (3)
C5—O141.282 (4)Na19—O12viii2.478 (4)
C6—C31.560 (3)Na19—O14ix2.429 (3)
C6—O151.251 (4)Na19—O15x2.430 (4)
C6—O161.241 (4)Na19—O16xi2.351 (3)
H7—C21.098 (4)Na19—O16ix2.392 (4)
H8—C21.092 (6)Na20—O11xi2.509 (4)
H9—C41.097 (4)Na20—O11viii2.394 (4)
H10—C41.029 (5)Na20—O12xii2.516 (4)
O11—C11.262 (4)Na20—O15xii2.425 (4)
O11—Na20i2.509 (4)Na20—O16xi2.349 (4)
O11—Na20ii2.394 (4)Na20—O17xi2.497 (4)
O12—C11.260 (4)Na21—O122.424 (4)
O12—Na19ii2.478 (4)Na21—O13xi2.465 (4)
O12—Na20iii2.516 (4)Na21—O13xiii2.299 (4)
O12—Na212.424 (4)Na21—O14xi2.370 (3)
O13—C51.289 (4)Na21—O17xiv2.561 (4)
C2—C1—O11120.6 (4)C6—O16—Na19i102.2 (3)
C2—C1—O12114.1 (4)C6—O16—Na19v131.7 (3)
O11—C1—O12125.3 (4)C6—O16—Na20i110.2 (3)
C1—C2—C3114.5 (3)Na19i—O16—Na19v108.68 (13)
C1—C2—H7106.3 (3)Na19i—O16—Na20i108.37 (18)
C1—C2—H8110.9 (4)Na19v—O16—Na20i94.30 (16)
C3—C2—H7109.4 (4)C3—O17—H18103.4 (3)
C3—C2—H8109.1 (3)C3—O17—Na20i107.7 (2)
H7—C2—H8106.2 (3)C3—O17—Na21vii119.6 (3)
C2—C3—C4109.4 (3)H18—O17—Na20i92.7 (2)
C2—C3—C6107.7 (3)H18—O17—Na21vii134.4 (3)
C2—C3—O17107.0 (3)Na20i—O17—Na21vii88.49 (12)
C4—C3—C6107.9 (3)O12viii—Na19—O14ix85.47 (12)
C4—C3—O17113.8 (3)O12viii—Na19—O15x108.30 (14)
C6—C3—O17111.0 (3)O12viii—Na19—O16xi88.75 (14)
C3—C4—C5111.7 (3)O12viii—Na19—O16ix160.03 (14)
C3—C4—H9107.2 (3)O14ix—Na19—O15x90.50 (12)
C3—C4—H10113.4 (4)O14ix—Na19—O16xi169.63 (18)
C5—C4—H9106.7 (4)O14ix—Na19—O16ix80.52 (13)
C5—C4—H10106.4 (4)O15x—Na19—O16xi83.13 (14)
H9—C4—H10111.4 (4)O15x—Na19—O16ix86.11 (13)
C4—C5—O13114.6 (4)O16xi—Na19—O16ix107.09 (11)
C4—C5—O14122.7 (4)O11xi—Na20—O11viii112.30 (11)
O13—C5—O14122.2 (4)O11xi—Na20—O12xii83.09 (12)
C3—C6—O15117.4 (4)O11xi—Na20—O15xii152.88 (15)
C3—C6—O16115.7 (3)O11xi—Na20—O16xi86.68 (13)
O15—C6—O16126.9 (4)O11xi—Na20—O17xi71.61 (12)
C2—H7—Na21vii117.5 (3)O11viii—Na20—O12xii96.69 (13)
C2—H8—Na21117.30 (18)O11viii—Na20—O15xii94.48 (13)
C1—O11—Na20i131.8 (3)O11viii—Na20—O16xi111.95 (14)
C1—O11—Na20ii105.3 (3)O11viii—Na20—O17xi175.68 (13)
Na20i—O11—Na20ii97.15 (12)O12xii—Na20—O15xii89.86 (13)
C1—O12—Na19ii145.2 (3)O12xii—Na20—O16xi151.35 (15)
C1—O12—Na20iii102.8 (3)O12xii—Na20—O17xi85.50 (13)
C1—O12—Na21114.5 (3)O15xii—Na20—O16xi87.17 (12)
Na19ii—O12—Na20iii103.21 (13)O15xii—Na20—O17xi81.78 (12)
Na19ii—O12—Na2187.73 (12)O16xi—Na20—O17xi65.87 (12)
Na20iii—O12—Na2191.19 (13)O12—Na21—O13xi139.35 (12)
C5—O13—Na21i88.0 (3)O12—Na21—O13xiii120.53 (15)
C5—O13—Na21iv139.7 (3)O12—Na21—O14xi88.00 (12)
Na21i—O13—Na21iv121.45 (13)O12—Na21—O17xiv86.08 (13)
C5—O14—Na19v130.9 (4)O13xi—Na21—O13xiii91.98 (9)
C5—O14—Na21i92.4 (2)O13xi—Na21—O14xi55.47 (10)
Na19v—O14—Na21i90.11 (11)O13xi—Na21—O17xiv113.94 (16)
C6—O15—Na19vi134.7 (4)O13xiii—Na21—O14xi111.71 (13)
C6—O15—Na20iii133.8 (4)O13xiii—Na21—O17xiv99.35 (12)
Na19vi—O15—Na20iii91.44 (12)O14xi—Na21—O17xiv146.79 (15)
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1/2, z; (iii) x+1, y, z; (iv) x+2, y+1/2, z+1; (v) x+1, y+3/2, z; (vi) x+1, y+1/2, z; (vii) x, y+1, z; (viii) x, y1/2, z; (ix) x+1, y3/2, z; (x) x+1, y1/2, z; (xi) x1, y1, z; (xii) x1, y, z; (xiii) x+2, y1/2, z+1; (xiv) x, y1, z.
(Na3Citrate_phase_2) top
Crystal data top
C6H5O7(H2O)2c = 11.2945 (8) Å
Mr = 98.03β = 103.611 (4)°
Monoclinic, C2/cV = 2155.84 (12) Å3
a = 15.7057 (5) ÅZ = 2
b = 12.5045 (5) ÅT = 293 K
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.320320.267460.120390.025*
C20.401380.205130.131570.025*
H10.38430.1320.15420.025*
H20.42380.2360.19710.025*
C30.474540.203540.016590.025*
C40.549660.132050.035890.025*
H30.52410.06860.07950.025*
H40.58020.17010.08840.025*
C50.617470.096050.07730.025*
C60.51190.316120.018540.025*
Na10.399830.496150.101990.025*
Na20.386870.327510.173980.025*
Na30.312780.078270.127570.025*
O10.32920.345120.047390.025*
O20.248060.239550.187270.025*
O30.690010.065770.061130.025*
O40.595810.092560.177430.025*
O50.526680.374530.065650.025*
O60.526780.343750.128010.025*
O70.438090.160510.079070.025*
H50.48110.13910.130.025*
O80.358920.519570.18550.025*
H60.39030.55770.1570.025*
H70.30620.5340.1530.025*
O90.236580.08770.131850.025*
H80.25780.1050.07590.025*
H90.24220.13120.18640.025*
Geometric parameters (Å, º) top
C1—C21.5231 (1)Na3—O2iii2.6193 (1)
C1—O11.2602 (1)Na3—O3v2.7829 (1)
C1—O21.2557 (1)Na3—O4iv2.3357 (2)
C2—C11.5231 (1)Na3—O72.3955 (1)
C2—H10.9702 (1)Na3—O92.4019 (1)
C2—H20.9713 (1)O1—C11.2602 (1)
C2—C31.5182 (1)O1—Na12.3451 (1)
H1—C20.9702 (1)O1—Na22.4606 (2)
H1—H21.5660 (1)O1—Na3iii2.4000 (1)
H2—C20.9713 (1)O2—C11.2557 (1)
H2—H11.5660 (1)O2—Na2iii2.3165 (1)
C3—C21.5182 (1)O2—Na3iii2.6193 (1)
C3—C41.5361 (1)O3—C51.2541 (1)
C3—C61.5408 (1)O3—Na3v2.7829 (1)
C3—O71.4407 (1)O4—C51.2561 (1)
C4—C31.5361 (1)O4—Na3iv2.3357 (2)
C4—H30.9696 (1)O5—C61.2631 (1)
C4—H40.9706 (1)O5—Na12.4628 (1)
C4—C51.5266 (1)O5—Na1i2.5502 (1)
H3—C40.9696 (1)O6—C61.2517 (1)
H3—H41.5617 (1)O6—Na1i2.3627 (1)
H4—C40.9706 (1)O6—Na22.3825 (1)
H4—H31.5617 (1)O6—Na2iv2.3355 (2)
C5—C41.5266 (1)O7—C31.4407 (1)
C5—O31.2541 (1)O7—Na22.5618 (1)
C5—O41.2561 (1)O7—Na32.3955 (1)
C6—C31.5408 (1)O7—H50.8222 (1)
C6—O51.2631 (1)H5—O70.8222 (1)
C6—O61.2517 (1)O8—Na1vi2.3423 (2)
Na1—O12.3451 (1)O8—Na22.4504 (1)
Na1—O52.4628 (1)O8—H60.8053 (1)
Na1—O5i2.5502 (1)O8—H70.8425 (1)
Na1—O6i2.3627 (1)H6—O80.8053 (1)
Na1—O8ii2.3423 (2)H7—O80.8425 (1)
Na1—O9iii2.3821 (1)O9—Na1iii2.3821 (1)
Na2—O12.4606 (2)O9—Na32.4019 (1)
Na2—O2iii2.3165 (1)O9—H80.8101 (1)
Na2—O62.3825 (1)O9—H90.8110 (1)
Na2—O6iv2.3355 (2)H8—O90.8101 (1)
Na2—O72.5618 (1)H8—H91.3671 (1)
Na2—O82.4504 (1)H9—O90.8110 (1)
Na3—O1iii2.4000 (1)
C2—C1—O1118.855 (3)O1vii—Na3—O3v97.099 (4)
C2—C1—O2117.557 (3)O1vii—Na3—O4iv129.465 (3)
O1—C1—O2123.567 (2)O1vii—Na3—O7118.866 (3)
C1—C2—H1108.632 (2)O1vii—Na3—O985.950 (3)
C1—C2—H2108.650 (3)O1vii—Na3—H892.239 (3)
C1—C2—C3114.514 (3)O2vii—Na3—O3v144.9968 (19)
H1—C2—H2107.529 (3)O2vii—Na3—O4iv82.602 (2)
H1—C2—C3108.6447 (14)O2vii—Na3—O793.131 (3)
H2—C2—C3108.656 (4)O2vii—Na3—O9122.184 (3)
C2—C3—C4109.767 (3)O2vii—Na3—H8137.676 (2)
C2—C3—C6111.9638 (16)O3v—Na3—O4iv131.841 (3)
C2—C3—O7106.981 (4)O3v—Na3—O788.191 (4)
C4—C3—C6108.035 (3)O3v—Na3—O962.487 (3)
C4—C3—O7110.065 (3)O3v—Na3—H843.6914 (19)
C6—C3—O7110.033 (3)O4iv—Na3—O780.039 (4)
C3—C4—H3107.956 (3)O4iv—Na3—O9104.225 (2)
C3—C4—H4107.935 (3)O4iv—Na3—H8113.3843 (12)
C3—C4—C5117.421 (3)O7—Na3—O9144.6477 (4)
H3—C4—H4107.204 (4)O7—Na3—H8127.2020 (15)
H3—C4—C5107.936 (3)O9—Na3—H819.0777 (12)
H4—C4—C5107.973 (3)C1—O1—Na1115.778 (4)
C4—C5—O3116.471 (4)C1—O1—Na2123.604 (3)
C4—C5—O4118.742 (4)C1—O1—Na3vii96.360 (4)
O3—C5—O4124.644 (4)Na1—O1—Na2104.803 (3)
C3—C6—Na1i171.7217 (3)Na1—O1—Na3vii91.967 (2)
C3—C6—O5117.438 (3)Na2—O1—Na3vii120.418 (4)
C3—C6—O6118.5445 (15)C1—O2—Na2vii140.595 (3)
O5—C6—O6124.011 (3)C1—O2—Na3vii86.344 (2)
O1—Na1—O582.707 (3)Na2vii—O2—Na3vii84.459 (2)
O1—Na1—O5i118.350 (4)C5—O3—Na3v117.119 (3)
O1—Na1—O6i171.8454 (5)C5—O4—Na3iv127.955 (4)
O1—Na1—O8vi99.742 (3)C6—O5—Na1101.406 (3)
O1—Na1—O9vii87.646 (3)C6—O5—Na1i86.502 (4)
O5—Na1—O5i93.485 (4)Na1—O5—Na1i86.515 (4)
O5—Na1—O6i98.324 (3)C6—O6—Na1i95.403 (3)
O5—Na1—O8vi97.759 (4)C6—O6—Na2102.965 (4)
O5—Na1—O9vii170.2946 (2)C6—O6—Na2iv148.568 (2)
O5i—Na1—O6i53.577 (3)Na1i—O6—Na2126.9628 (11)
O5i—Na1—O8vi141.360 (2)Na1i—O6—Na2iv90.140 (2)
O5i—Na1—O9vii92.018 (4)Na2—O6—Na2iv98.130 (4)
O6i—Na1—O8vi88.158 (3)C3—O7—Na2103.220 (3)
O6i—Na1—O9vii91.377 (3)C3—O7—Na3145.553 (3)
O8vi—Na1—O9vii82.794 (4)C3—O7—H5103.901 (4)
O1—Na2—O2vii88.547 (4)Na2—O7—Na384.172 (3)
O1—Na2—O684.765 (4)Na2—O7—H5105.063 (3)
O1—Na2—O6iv163.1753 (13)Na3—O7—H5106.510 (3)
O1—Na2—O774.009 (3)Na1viii—O8—Na287.8676 (11)
O1—Na2—O886.4762 (11)Na1viii—O8—H6114.405 (3)
O2vii—Na2—O6161.7469 (8)Na1viii—O8—H7117.962 (4)
O2vii—Na2—O6iv107.659 (4)Na2—O8—H6115.146 (2)
O2vii—Na2—O796.556 (3)Na2—O8—H7110.9005 (7)
O2vii—Na2—O899.9795 (16)H6—O8—H7109.281 (3)
O6—Na2—O6iv81.011 (4)Na1vii—O9—Na391.014 (3)
O6—Na2—O765.276 (2)Na1vii—O9—H8122.635 (4)
O6—Na2—O896.5444 (9)Na1vii—O9—H9111.307 (3)
O6iv—Na2—O7107.626 (2)Na3—O9—H885.218 (2)
O6iv—Na2—O886.2643 (9)Na3—O9—H9128.990 (3)
O7—Na2—O8154.0227 (14)H8—O9—H9114.980 (4)
O1vii—Na3—O2vii52.202 (2)
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z1/2; (iii) x1/2, y1/2, z; (iv) x+1, y, z+1/2; (v) x+1, y, z; (vi) x, y+1, z+1/2; (vii) x+1/2, y+1/2, z; (viii) x, y+1, z+3/2.
(Na3Citrate_DFT) top
Crystal data top
Na3C6H5O7β = 103.8797°
Mr = 258.07V = 427.72 Å3
Monoclinic, P21Z = 2
a = 7.3471 ÅNone radiation, λ = 1.5418 Å
b = 5.4348 ÅT = 300 K
c = 11.0345 Å
Data collection top
Density functional calculationk =
h = l =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.521390.363790.194080.01570*
C20.689780.385910.307430.00670*
C30.854410.537210.284380.00670*
C41.036200.476780.383670.00670*
C51.203860.643790.382970.01570*
C60.884060.471930.153200.01570*
H70.642800.466630.385480.00870*
H80.740290.201950.335890.00870*
H91.008310.487990.476700.00870*
H101.080260.287770.372250.00870*
O110.472550.549290.124660.01570*
O120.442900.153140.176760.01570*
O131.363100.576030.445170.01570*
O141.177380.846230.322400.01570*
O150.883750.246140.126270.01570*
O160.903550.646800.081680.01570*
O170.807880.792400.292120.01570*
H180.926010.879240.292560.02050*
Na190.123260.466440.111390.02321*
Na200.352670.098610.079040.02321*
Na210.503710.087360.362150.02321*
Bond lengths (Å) top
C1—C21.539C4—C51.532
C1—O111.265C4—H91.096
C1—O121.276C4—H101.093
C2—C31.533C5—O131.261
C2—H71.094C5—O141.278
C2—H81.086C6—O151.262
C3—C41.546C6—O161.265
C3—C61.556O17—H180.987
C3—O171.436
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O17—H18···O140.9871.8052.671144.0
C2—H8···O17i1.0862.3563.355152.2
Symmetry code: (i) x, y1, z.
 

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