# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-22T07:50:15+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 'The journal of physical chemistry. A') AND volume = 125 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
"1560748","6.966","0.0012","20.504","0.004","11.68","0.002","90","","98.372","0.007","90","","1650.5","0.5","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H20 Cl2 N4 O2 S -","- C12 H20 Cl2 N4 O2 S -","- C48 H80 Cl8 N16 O8 S4 -","4","1","","Takahashi, Masae; Kowada, Mitsuru; Matsui, Hiroshi; Kwon, Eunsang; Ikemoto, Yuka","Temperature-Dependent Low-Frequency Vibrations of Thiamine Crystal Containing Hydrated Ions.","The journal of physical chemistry. A","2021","125","9","1837","1844","10.1021/acs.jpca.0c09756","","","0.71075","MoKα","","0.0409","0.0355","","","0.0985","0.1024","","","","","","1.051","","","","has coordinates","263598","2021-04-04","10:02:32",""
"1560808","4.5196","0.0002","37.0928","0.0018","7.9294","0.0004","90","","96.848","0.002","90","","1319.84","0.11","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H28 N4 O4 -","- C32 H28 N4 O4 -","- C64 H56 N8 O8 -","2","0.5","","Goodlett, Dustin W.; Sindt, Ammon J.; Hossain, Muhammad Saddam; Merugu, Rajkumar; Smith, Mark D.; Garashchuk, Sophya; Gudmundsdottir, Anna D.; Shimizu, Linda S.","From Incident Light to Persistent and Regenerable Radicals of Urea-Assembled Benzophenone Frameworks: A Structural Investigation.","The journal of physical chemistry. A","2021","125","6","1336","1344","10.1021/acs.jpca.0c08953","","x-ray","0.71073","MoKα","","0.0829","0.056","","","0.0983","0.1075","","","","","","1.135","","","","has coordinates","262431","2021-03-04","01:28:19",""
"1564315","10.2828","0.0016","9.526","0.0015","7.9993","0.0013","90","","90","","90","","783.6","0.2","123","2","123","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C7 H7 N3 O3 -","- C7 H7 N3 O3 -","- C28 H28 N12 O12 -","4","1","","Machida, Shiori; Kida, Motoki; Muramatsu, Satoru; Hirao, Takehiro; Haino, Takeharu; Inokuchi, Yoshiya","Gas-Phase UV Spectroscopy of Chemical Intermediates Produced in Solution: Oxidation Reactions of Phenylhydrazines by DDQ.","The journal of physical chemistry. A","2021","125","31","6697","6702","10.1021/acs.jpca.1c04669","","","0.71073","MoKa","","0.0421","0.0363","","","0.0768","0.08","","","","","","0.994","","","","has coordinates","268480","2021-09-04","03:00:31",""
"1564536","7.29534","0.00006","25.43886","0.00017","9.04309","0.00006","90","","91.8695","0.0006","90","","1677.37","0.02","300","0.1","300","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H24 Cl2 Rh2 -","- C16 H24 Cl2 Rh2 -","- C64 H96 Cl8 Rh8 -","4","1","","Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna","Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.","The journal of physical chemistry. A","2021","125","34","7473","7488","10.1021/acs.jpca.1c05759","","x-ray","0.6889","synchrotron","","0.0486","0.0457","","","0.1435","0.1487","","","","","","1.1737","","","","has coordinates","268459","2021-09-04","01:10:10",""
"1564537","15.18382","0.00011","13.64566","0.00009","16.30646","0.0001","90","","90","","90","","3378.59","0.04","300","0.1","300","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H24 Cl2 Ir2 -","- C16 H24 Cl2 Ir2 -","- C128 H192 Cl16 Ir16 -","8","1","","Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna","Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.","The journal of physical chemistry. A","2021","125","34","7473","7488","10.1021/acs.jpca.1c05759","","x-ray","0.6889","synchrotron","","0.0235","0.0211","","","0.0661","0.0682","","","","","","0.9526","","","","has coordinates","268460","2021-09-04","01:10:41",""
"1564806","10.5497","0.0014","17.112","0.002","12.0241","0.0016","90","","100.401","0.006","90","","2135","0.5","299","2","299","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H32 Dy2 N6 O18 -","- C40 H32 Dy2 N6 O18 -","- C80 H64 Dy4 N12 O36 -","2","0.5","","Dolai, Malay; Moreno-Pineda, Eufemio; Wernsdorfer, Wolfgang; Ali, Mahammad; Ghosh, Ashutosh","Exchange-Bias Quantum Tunneling of the Magnetization in a Dysprosium Dimer.","The journal of physical chemistry. A","2021","125","37","8230","8237","10.1021/acs.jpca.1c05991","","","0.71073","MoKα","","0.0794","0.0613","","","0.1511","0.1667","","","","","","1.098","","","","has coordinates","269525","2021-10-04","00:48:16",""