# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-30T11:00:00+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 'ACS central science') AND volume = 5 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
"4514920","8.5277","0.0001","7.6795","0.0001","13.5715","0.0001","90","","91.593","0.001","90","","888.433","0.017","100.01","0.1","100.01","0.1","","","","","","","","5","I 1 2/m 1","-I 2y","12","","","","- Cl5 H24 N9 O2 Ru2 -","- Cl4.5 H24 N9 O2 Ru2 -","- Cl9 H48 N18 O4 Ru4 -","2","0.25","","Woods, Joshua J.; Nemani, Neeharika; Shanmughapriya, Santhanam; Kumar, Akshay; Zhang, MengQi; Nathan, Sarah R.; Thomas, Manfred; Carvalho, Edmund; Ramachandran, Karthik; Srikantan, Subramanya; Stathopulos, Peter B.; Wilson, Justin J.; Madesh, Muniswamy","A Selective and Cell-Permeable Mitochondrial Calcium Uniporter (MCU) Inhibitor Preserves Mitochondrial Bioenergetics after Hypoxia/Reoxygenation Injury.","ACS central science","2019","5","1","153","166","10.1021/acscentsci.8b00773","","x-ray","1.54184","CuKα","","0.055","0.0547","","","0.1425","0.1427","","","","","","1.066","","","","has coordinates,has disorder","220083","2020-10-21","18:00:00",""
"4514921","10.0036","0.0001","10.0036","0.0001","37.9277","0.0003","90","","90","","120","","3287","0.05","100.01","0.1","100.01","0.1","","","","","","","","6","P 65 2 2","P 65 2 (0 0 1)","179","","","","- C8 H32 Cl5 N9 O Ru2 -","- C8 H32 Cl5 N9 O Ru2 -","- C48 H192 Cl30 N54 O6 Ru12 -","6","0.5","","Woods, Joshua J.; Nemani, Neeharika; Shanmughapriya, Santhanam; Kumar, Akshay; Zhang, MengQi; Nathan, Sarah R.; Thomas, Manfred; Carvalho, Edmund; Ramachandran, Karthik; Srikantan, Subramanya; Stathopulos, Peter B.; Wilson, Justin J.; Madesh, Muniswamy","A Selective and Cell-Permeable Mitochondrial Calcium Uniporter (MCU) Inhibitor Preserves Mitochondrial Bioenergetics after Hypoxia/Reoxygenation Injury.","ACS central science","2019","5","1","153","166","10.1021/acscentsci.8b00773","","x-ray","1.54184","CuKα","","0.0171","0.0168","","","0.0427","0.043","","","","","","1.07","","","","has coordinates,has disorder","220083","2020-10-21","18:00:00",""
"4514922","4.5694","0.0012","11.748","0.003","19.504","0.004","90","","94.147","0.014","90","","1044.3","0.4","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C H6 I3 N3 Pb -","- C H6 I3 N3 Pb -","- C4 H24 I12 N12 Pb4 -","4","1","","Fu, Yongping; Hautzinger, Matthew P.; Luo, Ziyu; Wang, Feifan; Pan, Dongxu; Aristov, Michael M.; Guzei, Ilia A.; Pan, Anlian; Zhu, Xiaoyang; Jin, Song","Incorporating Large A Cations into Lead Iodide Perovskite Cages: Relaxed Goldschmidt Tolerance Factor and Impact on Exciton-Phonon Interaction.","ACS central science","2019","5","8","1377","1386","10.1021/acscentsci.9b00367","","x-ray","0.71073","MoKα","","0.0234","0.0233","","","0.0523","0.0523","","","","","","1.389","","","","has coordinates","220084","2020-10-21","18:00:00",""
"4514923","45.146","0.016","8.814","0.003","8.695","0.003","90","","100.03","0.005","90","","3407","2","100","2","99.99","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H38 I7 N3 Pb2 -","- C13 H38 I7 N3 Pb2 -","- C52 H152 I28 N12 Pb8 -","4","0.5","","Fu, Yongping; Hautzinger, Matthew P.; Luo, Ziyu; Wang, Feifan; Pan, Dongxu; Aristov, Michael M.; Guzei, Ilia A.; Pan, Anlian; Zhu, Xiaoyang; Jin, Song","Incorporating Large A Cations into Lead Iodide Perovskite Cages: Relaxed Goldschmidt Tolerance Factor and Impact on Exciton-Phonon Interaction.","ACS central science","2019","5","8","1377","1386","10.1021/acscentsci.9b00367","","x-ray","0.71073","MoKα","","0.0241","0.0211","","","0.0496","0.0509","","","","","","1.061","","","","has coordinates,has disorder","220085","2020-10-21","18:00:00",""
"4514924","15.4952","0.0004","15.2588","0.0004","27.3371","0.0007","90","","91.4479","0.0012","90","","6461.5","0.3","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C38.51 H46.04 B18 Cl18 O2.49 P2 Pd2 -","- C38.51 H46.04 B18 Cl18 O2.49 P2 Pd2 -","- C154.04 H184.16 B72 Cl72 O9.96 P8 Pd8 -","4","1","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.71073","MoKα","","0.0438","0.0313","","","0.0644","0.0702","","","","","","1.029","","","","has coordinates,has disorder","220086","2020-10-21","18:00:00",""
"4514925","13.05","0.003","12.04","0.002","13.06","0.003","107.57","0.03","91.15","0.03","123.19","0.03","1592.4","1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C44 H56 B18 Cl18 O2 P2 Pd2 -","- C44 H56 B18 Cl18 O4 P2 Pd2 -","- C44 H56 B18 Cl18 O4 P2 Pd2 -","1","0.5","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.2155","0.1822","","","0.3798","0.4004","","","","","","1.929","","","","has coordinates,has disorder","220087","2020-10-21","18:00:00",""
"4514926","10.01","0.002","31.78","0.006","13.34","0.003","90","0.03","90.15","0.03","90","0.03","4243.7","1.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tris(triphenylphosphine)rhodium carbonyl hydride","","- C220 H184 O4 P12 Rh4 -","- C220 H184 O4 P12 Rh4 -","- C220 H184 O4 P12 Rh4 -","1","0.25","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.1604","0.1324","","","0.3182","0.3401","","","","","","1.674","","","","has coordinates","220088","2020-10-21","18:00:00",""
"4514927","19.76","0.004","10.1","0.002","14.58","0.003","90","0.03","90","0.03","90","0.03","2909.8","1","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","[1,1?-Bis(diphenylphosphino)ferrocene]dichloronickel(II)","","- C136 H112 Cl8 Fe4 Ni4 P8 -","- C136 H112 Cl8 Fe4 Ni4 P8 -","- C136 H112 Cl8 Fe4 Ni4 P8 -","1","0.25","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.1239","0.1125","","","0.2599","0.274","","","","","","1.583","","","","has coordinates","220089","2020-10-21","18:00:00",""
"4514928","15.52","0.003","13.41","0.003","16.49","0.003","90","0.03","90","0.03","90","0.03","3432","1.2","298","2","298","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C120 H168 Fe8 O48 -","- C120 H168 Fe8 O48 -","- C120 H168 Fe8 O48 -","1","0.125","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","","","0.2014","0.1607","","","0.3583","0.3941","","","","","","1.826","","","","has coordinates","220090","2020-10-21","18:00:00",""
"4514929","7.21","0.0014","9.2","0.0018","13.84","0.003","90","","90","","90","","918","0.3","293","2","293","2","","","","","","","","4","P n n m","-P 2 2n","58","Schwartz reagent","Bis(cyclopentadienyl)zirconium(IV) chloride hydride","","- C10 H11 Cl Zr -","- C10 H11 Cl Zr -","- C40 H44 Cl4 Zr4 -","4","0.5","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.1645","0.1495","","","0.3625","0.3785","","","","","","2.254","","","","has coordinates","220091","2020-10-21","18:00:00",""
"4514930","9.68","0.002","25.65","0.005","16.08","0.003","90","0.03","92.63","0.03","90","0.03","3988.3","1.4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Grubbs catalyst","Benzylidene-bis(tricyclohexylphosphino)-dichlororuthenium","","- C172 H288 Cl8 P8 Ru4 -","- C172 H288 Cl8 P8 Ru4 -","- C172 H288 Cl8 P8 Ru4 -","1","0.25","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.1882","0.1595","","","0.3788","0.3997","","","","","","1.803","","","","has coordinates","220092","2020-10-21","18:00:00",""
"4514931","10.2","0.002","17.04","0.003","19.9","0.004","90","0.03","90","0.03","90","0.03","3458.8","1.1","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","PdPHOX","","","- C168 H160 N4 O8 P4 Pd4 -","- C168 H160 N4 O8 P4 Pd4 -","- C168 H160 N4 O8 P4 Pd4 -","1","0.25","","Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.","Characterization of Reactive Organometallic Species via MicroED.","ACS central science","2019","5","9","1507","1513","10.1021/acscentsci.9b00403","","","0.01969","300KeVelectrons","","0.1764","0.1432","","","0.3168","0.3504","","","","","","1.301","","","","has coordinates","220093","2020-10-21","18:00:00",""