# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-04-25T05:34:30+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section A Foundations and Advances') AND volume = 79 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"2312286","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2193","0.1794","","","0.3103","0.3191","","","","5.3355","5.3355","4.4134","","","","has coordinates","286386","2023-09-18","11:42:45",""
"2312287","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2336","0.1911","","","0.3079","0.4071","","","","5.0258","5.0258","5.4616","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312288","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2145","0.1882","","","0.4005","0.426","","","","2.2218","2.2218","2.0258","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312289","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.212","0.1901","","","0.389","0.4097","","","","2.5278","2.5278","2.3603","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312290","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.211","0.1902","","","0.3933","0.4139","","","","2.4974","2.4974","2.3539","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312291","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1482","0.1428","","","0.3477","0.348","","","","9.1441","9.1441","8.7578","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312292","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1571","0.1392","","","0.3359","0.3376","","","","5.9096","5.9096","5.3504","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312293","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1531","0.1395","","","0.3365","0.3447","","","","2.2725","2.2725","2.0282","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312294","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1473","0.1444","","","0.3517","0.3551","","","","2.6013","2.6013","2.565","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312295","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1416","0.1306","","","0.299","0.3049","","","","2.5481","2.5481","2.3621","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312296","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.172","0.1458","","","0.3033","0.3052","","","","7.8689","7.8689","6.2593","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312297","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1688","0.1337","","","0.2251","0.2642","","","","3.0687","3.0687","2.9272","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312298","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1648","0.149","","","0.3737","0.406","","","","1.6363","1.6363","1.4801","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312299","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1609","0.1467","","","0.339","0.3634","","","","1.8692","1.8692","1.7822","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312300","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1606","0.1469","","","0.3411","0.366","","","","1.8672","1.8672","1.7825","","","","has coordinates","286386","2023-09-18","11:42:51",""