# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-28T18:28:19+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 'Proceedings of the National Academy of Sciences of the United States of America') 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
"1010437","6.19","","11.6","","4.28","","90","","90","","90","","307.3","","","","","","","","","","","","","3","P n c a","-P 2a 2n","60","","Calcium diborate","","- B2 Ca O4 -","- B2 Ca O4 -","- B8 Ca4 O16 -","4","0.5","","Zachariasen, W H","The Crystal Lattice of Calcium Metaborate, Ca B~2~ O~4~","Proceedings of the National Academy of Sciences, U.S.A.","1931","17","","617","619","10.1073/pnas.17.11.617","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1010438","2.696","","2.696","","4.394","","90","","90","","120","","27.7","","","","","","","","","","","","","2","","","","","Beryllium oxide","","- Be O -","","","2","","","McKeehan, L W","The Crystal Structure of Beryllium and of Beryllium Oxide","Proceedings of the National Academy of Sciences, U.S.A.","1922","8","","270","274","10.1073/pnas.8.9.270","","","","","","","","","","","","","","","","","","","","","","201954","2020-10-21","18:00:00",""
"1010439","4.74","","4.74","","6.65","","90","","90","","120","","129.4","","","","","","","","","","","","I","2","","","","","Ice","Ice","- H2 O -","","","4","","","John, A S","The Crystal Structure of Ice","Proceedings of the National Academy of Sciences, U.S.A.","1918","4","","193","197","10.1073/pnas.4.7.193","","","","","","","","","","","","","","","","","","","","","","201954","2020-10-21","18:00:00",""
"1509385","4.31","","4.31","","4.31","","90","","90","","90","","80.063","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Ag I -","- Ag I -","- Ag I -","1","0.0208333","","Davis, B.L.; Adams, L.H.","Rapidly running transitions at high pressure","Proceedings of the National Academy of Sciences, U.S.A.","1962","48","","982","990","10.1073/pnas.48.6.982","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1511508","5.308","","5.308","","7.403","","90","","90","","90","","208.579","","","","","","","","","","","","","3","P 42/n m c :1","P 4n 2n -1n","137","","Y Rh4 B4","","- B4 Rh4 Y -","- B4 Rh4 Y -","- B8 Rh8 Y2 -","2","0.125","","Vandenberg, J.M.; Matthias, B.T.","Crystallography of new ternary borides","Proceedings of the National Academy of Sciences, U.S.A.","1977","74","","1336","1337","10.1073/pnas.74.4.1336","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1541798","11.82","","11.82","","11.82","","90","","90","","90","","1651.4","","","","","","","","","","","","","1","P m -3 n","-P 4n 2 3","223","","Cl2 (H2 O)7.667","","- O7.66667 -","- O7.66667 -","- O46 -","6","0.125","","Pauling, L.; Marsh, R.E.","The Structure of Chlorine Hydrate","Proceedings of the National Academy of Sciences, U.S.A.","1952","38","","112","118","","","","","","","","","","","","","","","","","","","","","","has coordinates","173296","2020-10-21","18:00:00",""
"1541943","8.597","","8.597","","7.08","","90","","90","","90","","523.272","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- K O3 -","- K O3 -","- K8 O24 -","8","0.25","","Azaroff, L.V.; Corvin, I.","Crystal Structure of Potassium Ozonide","Proceedings of the National Academy of Sciences, U.S.A.","1963","49","","1","5","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1541962","7.99","","7.04","","7.02","","90.05","","95.28","","102.47","","383.833","","","","","","","","","","","","","5","P -1","-P 1","2","","Na Ca2 H (Si3 O9)","","- Ca2 H Na O9 Si3 -","- Ca2 H Na O9 Si3 -","- Ca4 H2 Na2 O18 Si6 -","2","1","","Buerger, M.J.","The arrangement of atoms in crystals of the wollastonite group of metasilicates","Proceedings of the National Academy of Sciences, U.S.A.","1956","42","","113","116","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1548763","14.4394","0.0009","14.5514","0.0009","18.0485","0.0011","80.763","0.003","71.236","0.003","73.47","0.003","3432.3","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C69 H55 Mn3 N8 O15 Sr -","- C69 H55 Mn3 N8 O15 Sr -","- C138 H110 Mn6 N16 O30 Sr2 -","2","1","","Emily Y. Tsui; Theodor Agapie","Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals","Proceedings of the National Academy of Sciences of the United States of America","2013","110","","10084","10088","10.1073/pnas.1302677110","","","0.71073","MoKα","","0.1165","0.0668","","","0.1569","0.1691","","","","","","1.186","","","","has coordinates,has disorder","205537","2020-10-21","18:00:00",""
"1548764","13.5517","0.0007","15.2198","0.0008","16.9998","0.0008","70.865","0.002","81.612","0.002","82.158","0.003","3262.4","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C69 H54 Mn3 N6 O13 Zn -","- C69 H54 Mn3 N6 O13 Zn -","- C138 H108 Mn6 N12 O26 Zn2 -","2","1","","Emily Y. Tsui; Theodor Agapie","Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals","Proceedings of the National Academy of Sciences of the United States of America","2013","110","","10084","10088","10.1073/pnas.1302677110","","","0.71073","MoKα","","0.0721","0.0433","","","0.1053","0.1133","","","","","","1.046","","","","has coordinates","205538","2020-10-21","18:00:00",""
"1548765","12.9611","0.0006","14.9934","0.0007","19.8287","0.0009","84.492","0.002","82.07","0.002","87.566","0.002","3797.2","0.3","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C76 H76 F3 Mn3 N10 O20 S Y -","- C76 H76 F3 Mn3 N10 O20 S Y -","- C152 H152 F6 Mn6 N20 O40 S2 Y2 -","2","1","","Emily Y. Tsui; Theodor Agapie","Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals","Proceedings of the National Academy of Sciences of the United States of America","2013","110","","10084","10088","10.1073/pnas.1302677110","","","0.71073","MoKα","","0.0939","0.0536","","","0.125","0.1374","","","","","","1.237","","","","has coordinates","205539","2020-10-21","18:00:00",""
"1548766","13.8808","0.0006","14.6307","0.0006","14.8415","0.0006","84.969","0.002","82.052","0.002","78.193","0.002","2916.5","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C66 H55 Mn3 N7 O15 Sc -","- C66 H55 Mn3 N7 O15 Sc -","- C132 H110 Mn6 N14 O30 Sc2 -","2","1","","Emily Y. Tsui; Theodor Agapie","Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals","Proceedings of the National Academy of Sciences of the United States of America","2013","110","","10084","10088","10.1073/pnas.1302677110","","","0.71073","MoKα","","0.1017","0.0511","","","0.071","0.0757","","","","","","1.542","","","","has coordinates","205541","2020-10-21","18:00:00",""
"5000123","5.711","0.001","11.996","0.002","17.664","0.002","90","","94.3","0.01","90","","1206.74","","","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H13 N5 O4 -","- C10 N5 O4 -","- C40 N20 O16 -","4","2","","Camerman, A.; Mastropaolo, D.; Camerman, N.","Azidothymidine: crystal structure and possible functional role of the azido group","Proceedings of the National Academy of Sciences of the United States of America","1987","84","23","8239","8242","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"9009649","13.634","","13.687","","14.522","","110.833","","107.208","","105.68","","2195.01","","","","","","","","","","","","","6","P -1","-P 1","2","","","Ajoite","- Al1.5 Cu10 H12 K0.5 O48 Si14.5 -","- Al1.5 Cu10 H12 K0.5 O48 Si14.5 -","- Al3 Cu20 H24 K O96 Si29 -","2","1","","Pluth, J. J.; Smith, J. V.","Arizona porphyry copper/hydrothermal deposits II: Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O","Proceedings of the National Academy of Sciences of the United States of America","2002","99","","11002","11005","10.1073/pnas.132391299","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:47",""
"9011993","15.1","","17.6","","5.29","","90","","100.5","","90","","1382.33","","","","","","","","","","","","Yubileinaya pegmatite, Karnasurt Mountain, Lovozero massif,","6","C 1 2/m 1","-C 2y","12","","","Raite","- H22 Mn3 Na3 O32 Si8 Ti0.226 -","- H22 Mn3 Na3 O32 Si8 Ti0.226 -","- H44 Mn6 Na6 O64 Si16 Ti0.452 -","2","0.25","","Pluth, J. J.; Smith, J. V.; Pushcharovsky, D. Y.; Semenov, E. I.; Bram, A.; Riekel, C.; Weber, H. P.; Broach, R. W.","Third-generation synchrotron X-ray diffraction of 6-mue-m crystal of raite, ~Na3Mn3Ti0.25Si8O20(OH)2*10(H2O) opens up new chemistry and physics of low-temperature minerals Kola Peninsula, Russia","Proceedings of the National Academy of Sciences of the United States of America","1997","94","","12263","12267","10.1073/pnas.94.23.12263","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""