# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-07T10:04:27+01:00
# 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 'Faraday discussions') AND volume = 255 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
"1571675","9.189","0.0004","12.6757","0.0006","10.9694","0.0005","90","","114.013","0.002","90","","1167.1","0.09","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H27 N5 O4 S -","- C22 H27 N5 O4 S -","- C44 H54 N10 O8 S2 -","2","1","","Rehman, Zainab; Lubay, Jairah; Franks, W. Trent; Bartók, Albert P; Corlett, Emily K.; Nguyen, Bao; Scrivens, Garry; Samas, Brian M.; Frericks-Schmidt, Heather; Brown, Steven P.","Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls.","Faraday discussions","2025","255","0","222","243","10.1039/d4fd00088a","","","1.54178","CuKα","","0.0225","0.0217","","","0.0556","0.0561","","","","","","1.08","","","","has coordinates","298953","2025-04-05","03:26:26",""
"1571705","5.9813","0.0009","11.3702","0.0015","14.985","0.002","90","","93.681","0.008","90","","1017","0.2","100","2","100.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","4-aminophenylalanine","","- C9 H15 N2 O3.5 -","- C9 H15 N2 O3.5 -","- C36 H60 N8 O14 -","4","2","","Ramalhete, Susana M.; Nartowski, Karol P.; Green, Hayley; Angulo, Jesús; Iuga, Dinu; Fábián, László; Lloyd, Gareth O.; Khimyak, Yaroslav Z.","Probing assembly/disassembly of ordered molecular hydrogels.","Faraday discussions","2025","255","0","495","519","10.1039/d4fd00081a","","x-ray","0.71073","MoKα","","0.069","0.0573","","","0.1576","0.1654","","","","","","1.086","","","","has coordinates,has disorder","299663","2025-05-14","10:18:00",""
"1572649","10.389","0.019","11.9401","0.003","5.201","0.004","90","","109.899","0.023","90","","606.6","1.2","300","","300","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li12 Nb4 O16 -","- Li12 Nb4 O16 -","- Li24 Nb8 O32 -","2","0.25","","Ko, Sarah L.; Dorrell, Jordan A.; Morris, Andrew J.; Griffith, Kent J.","Metastable layered lithium-rich niobium and tantalum oxides <i>via</i> nearly instantaneous cation exchange.","Faraday discussions","2025","255","0","429","450","10.1039/d4fd00103f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","298952","2025-04-05","03:26:18",""
"1572650","11.1218","0.0004","13.00203","0.00007","5.75288","0.00011","90","","109.49","0.0006","90","","784.23","0.03","300","","300","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na12 Nb4 O16 -","- Na12 Nb4 O16 -","- Na24 Nb8 O32 -","2","0.25","","Ko, Sarah L.; Dorrell, Jordan A.; Morris, Andrew J.; Griffith, Kent J.","Metastable layered lithium-rich niobium and tantalum oxides <i>via</i> nearly instantaneous cation exchange.","Faraday discussions","2025","255","0","429","450","10.1039/d4fd00103f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","298952","2025-04-05","03:26:18",""
"1572651","11.0923","0.0005","12.97113","0.00012","5.73501","0.00016","90","","109.429","0.0007","90","","778.16","0.04","20","","20","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na12 Nb4 O16 -","- Na12 Nb4 O16 -","- Na24 Nb8 O32 -","2","0.25","","Ko, Sarah L.; Dorrell, Jordan A.; Morris, Andrew J.; Griffith, Kent J.","Metastable layered lithium-rich niobium and tantalum oxides <i>via</i> nearly instantaneous cation exchange.","Faraday discussions","2025","255","0","429","450","10.1039/d4fd00103f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","298952","2025-04-05","03:26:18",""
"1572652","10.362","0.015","11.9047","0.0027","5.179","0.004","90","","109.83","0.019","90","","601","1","20","","20","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li12 Nb4 O16 -","- Li12 Nb4 O16 -","- Li24 Nb8 O32 -","2","0.25","","Ko, Sarah L.; Dorrell, Jordan A.; Morris, Andrew J.; Griffith, Kent J.","Metastable layered lithium-rich niobium and tantalum oxides <i>via</i> nearly instantaneous cation exchange.","Faraday discussions","2025","255","0","429","450","10.1039/d4fd00103f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","298952","2025-04-05","03:26:18",""