# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-15T18:14:42+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 'Journal of Applied Crystallography') AND volume = 47 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
"2300446","23.201","0.0003","32.31","0.0003","4.103","0.0003","90","","90","","90","","3075.7","0.2","293","2","293","2","","","","","","","","3","P n m m :2","-P 2c 2bc","59","","","","- Al18.5 Co7.75 Ni0 -","- Al17.25 Co7.75 -","- Al138 Co62 -","8","1","HE5621","Singh, Devinder; Yun, Yifeng; Wan, Wei; Grushko, Benjamin; Zou, Xiaodong; Hovmöller, Sven","A complex pseudo-decagonal quasicrystal approximant, Al~37~(Co,Ni)~15.5~, solved by rotation electron diffraction","Journal of Applied Crystallography","2014","47","1","215","221","10.1107/S1600576713029294","","","0.02508","","","0.4326","0.4285","","","0.6988","0.7023","","","","","","4.155","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300448","4.758152","0.000042","4.758152","0.000042","12.9897","0.00018","90","","90","","120","","254.687","0.005","298","","298","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","aluminium oxide","corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","0.018","0.095","","","","","","","has coordinates,has Fobs","201211","2020-10-21","18:00:00",""
"2300449","5.463209","0.000047","5.463209","0.000047","5.463209","0.000047","90","","90","","90","","163.059","0.002","298","","298","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","calcium fluoride","fluorite","- Ca F2 -","- Ca F2 -","- Ca4 F8 -","4","0.0208333","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.015","0.66","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300450","3.249308","0.000018","3.249308","0.000018","5.205709","0.000038","90","","90","","120","","47.5984","0.0005","298","","298","","","","","","","","","2","P 63 m c","P 6c -2c","186","","zinc oxide","zincite","- O Zn -","- O Zn -","- O2 Zn2 -","2","0.166667","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.018","0.44","","","","","","","has coordinates,has Fobs","199986","2020-10-21","18:00:00",""
"2300451","20.31875","0.00069","7.84999","0.00012","9.10539","0.00042","90","","90","","90","","1452.33","0.09","298","","298","","","","","","","","","5","P n a 21","P 2c -2n","33","tolbutamide IL","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.054","2.88","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300452","9.16849","0.00064","17.181","0.0022","18.1517","0.0022","90","","96.6067","0.00044","90","","2840.3","0.5","298","","298","","","","","","","","","5","P 1 c 1","P -2yc","7","tolbutamide II","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C96 H144 N16 O24 S8 -","8","4","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.047","3.25","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300453","11.80943","0.00051","9.06147","0.00044","13.99082","0.00092","90","","104.584","0.0024","90","","1448.93","0.13","298","","298","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","tolbutamide III","N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.053","2.39","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300454","5.10422","0.000076","11.97177","0.00017","5.93652","0.00009","90","","121.264","0.00078","90","","310.081","0.008","298","","298","","","","","","","","Sigma","4","P 1 21/c 1","-P 2ybc","14","alpha-Glycine","Aminoethanoic acid","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.033","9.66","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300455","11.71439","0.00047","9.38544","0.00022","7.10166","0.000036","90","","82.5879","0.000024","90","","774.27","0.04","298","","298","","","","","","","","Sigma","4","P 1 21/n 1","-P 2ybc","14","Paracetamol","N-(4-hydroxyphenyl)ethanamide","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.08","17.2","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300456","7.77208","0.00038","21.58192","0.00017","4.8172","0.00031","90","","74.0609","0.0012","90","","776.95","0.06","298","","298","","","","","","","","Sigma","3","P 1 21 1","P 2yb","4","Lactose monohydrate","/b-D-galactopyranosyl-(1,4)-D-glucose monhydrate","","- C12 H24 O12 -","- C12 H24 O12 -","- C24 H48 O24 -","2","1","TO5064","Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc","Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods","Journal of Applied Crystallography","2014","47","2","659","667","10.1107/S1600576714003379","powder diffraction","","1.5418","CuKα","","","","","","","","","0.105","24","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300462","8.87","","16.48","","19.48","","90","","90","","90","","2847.54","","293","","293","","","","","","","","","2","P b c m","-P 2c 2b","57","","","","- Ag5 Mg33 -","- Ag5 Mg33 -","- Ag20 Mg132 -","4","0.5","","Samuha, Shmuel; Krimer, Yaakov; Meshi, Louisa","Strategies for full structure solution of intermetallic compounds using precession electron diffraction zonal data","Journal of Applied Crystallography","2014","47","3","1032","1041","10.1107/S1600576714009200","","electron","0.0251","electron","","0.2932","0.2932","","","0.4447","0.4447","","","","0","0","44.99","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300463","11.947","0.0008","5.5093","0.0003","12.4564","0.0007","90","","91.712","0.006","90","","819.51","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0476","0.0353","","","0.0803","0.0901","","","","","","1.047","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300464","11.9525","0.0008","5.5111","0.0003","12.4566","0.0007","90","","91.699","0.005","90","","820.17","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0489","0.036","","","0.0841","0.093","","","","","","1.038","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300465","11.9359","0.0007","5.5005","0.0003","12.4375","0.0007","90","","91.776","0.005","90","","816.17","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0512","0.0357","","","0.0848","0.0968","","","","","","1.036","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300466","11.9533","0.0008","5.5087","0.0004","12.4688","0.0008","90","","91.699","0.006","90","","820.67","0.1","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Amino-1-(4-fluorophenyl)thiourea","","- C7 H8 F N3 S -","- C7 H8 F N3 S -","- C28 H32 F4 N12 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0539","0.037","","","0.0826","0.0935","","","","","","1.032","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300467","5.613","0.0004","8.5301","0.0005","31.4348","0.0017","90","","90","","90","","1505.08","0.16","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0618","0.048","","","0.0873","0.0934","","","","","","1.033","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300468","5.6011","0.0003","8.5219","0.0004","31.4741","0.0013","90","","90","","90","","1502.32","0.12","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0407","0.0348","","","0.0734","0.0758","","","","","","1.022","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300469","5.6104","0.0004","8.5238","0.0004","31.496","0.002","90","","90","","90","","1506.2","0.16","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0583","0.0471","","","0.0895","0.0947","","","","","","1.02","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300470","5.6112","0.0004","8.5333","0.0004","31.4392","0.0014","90","","90","","90","","1505.37","0.14","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2-Bromo-1,2-diphenylethenyl)benzene","","- C20 H15 Br -","- C20 H15 Br -","- C80 H60 Br4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0584","0.0471","","","0.0896","0.0948","","","","","","1.021","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300471","23.0024","0.0011","8.9753","0.0004","12.3386","0.0005","90","","98.041","0.004","90","","2522.3","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0343","0.0285","","","0.0713","0.0749","","","","","","1.051","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300472","23.0151","0.0008","8.9752","0.0003","12.3404","0.0005","90","","98.108","0.003","90","","2523.62","0.16","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.032","0.0282","","","0.0733","0.0758","","","","","","1.073","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300473","23.0144","0.0011","8.9745","0.0005","12.3423","0.0006","90","","98.069","0.005","90","","2524","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0393","0.0311","","","0.0752","0.0815","","","","","","1.013","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300474","23.0253","0.0012","8.9728","0.0005","12.3325","0.0007","90","","98.12","0.005","90","","2522.4","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate","","- C20 H26 Cu N8 O16 -","- C20 H26 Cu N8 O16 -","- C80 H104 Cu4 N32 O64 -","4","0.5","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0444","0.0324","","","0.0737","0.0819","","","","","","1.038","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300475","15.5966","0.0007","16.1294","0.0006","20.4387","0.0009","90","","108.891","0.005","90","","4864.7","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0398","0.0284","","","0.0702","0.0793","","","","","","1.004","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300476","15.5993","0.0005","16.1284","0.0004","20.4476","0.0007","90","","108.849","0.004","90","","4868.6","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0361","0.0277","","","0.0708","0.0787","","","","","","1.037","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300477","15.5742","0.0004","16.1161","0.0004","20.4181","0.0006","90","","108.879","0.003","90","","4849.2","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.033","0.0258","","","0.0675","0.0744","","","","","","1.009","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300478","15.5844","0.0007","16.112","0.0005","20.4375","0.0009","90","","108.872","0.005","90","","4855.9","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Aquachlorotriphenyltin(IV)‒2,2'-bipyridine (1/1)","","- C28 H25 Cl N2 O Sn -","- C28 H25 Cl N2 O Sn -","- C224 H200 Cl8 N16 O8 Sn8 -","8","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0522","0.0334","","","0.0768","0.0906","","","","","","1.032","","","","has coordinates,has Fobs","198932","2020-10-21","18:00:00",""
"2300479","5.3641","0.0002","13.8966","0.0006","14.2315","0.0006","90","","100.132","0.004","90","","1044.31","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0332","0.029","","","0.0675","0.0702","","","","","","1.076","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300480","5.346","0.0002","13.8593","0.0005","14.1995","0.0006","90","","100.138","0.004","90","","1035.64","0.07","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0306","0.0269","","","0.0631","0.0653","","","","","","1.065","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300481","5.3522","0.0002","13.8783","0.0006","14.2186","0.0006","90","","100.048","0.004","90","","1039.95","0.07","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0282","0.0234","","","0.0515","0.0542","","","","","","1.039","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300482","5.3522","0.0002","13.8826","0.0006","14.2217","0.0006","90","","100.075","0.004","90","","1040.41","0.08","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3-Amino-1,3-dimethylurea)dinitratolead(II)","","- C3 H9 N5 O6 Pb S -","- C3 H9 N5 O6 Pb S -","- C12 H36 N20 O24 Pb4 S4 -","4","1","KK5175","Tan, Seng Lim; Ng, Seik Weng","Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?","Journal of Applied Crystallography","2014","47","4","1443","1444","10.1107/S1600576714011297","","","0.71073","MoKα","","0.0274","0.022","","","0.0444","0.0469","","","","","","0.99","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300483","24.5663","0.0003","24.5663","0.0003","6.38601","0.00012","90","","90","","90","","3853.98","0.1","298","2","298","","","","100","","","","FIOCRUZ (Brazil)","6","P 42/n :2","-P 4bc","86","0234","R,S erythro-alpha-2-piperidyl 2,8bis(trifluoromethyl)-4quinolinemethanol hydrochloride","","- C34 H34 Cl2 F12 N4 O3 -","- C34 H34 Cl2 F12 N4 O3 -","- C136 H136 Cl8 F48 N16 O12 -","4","0.5","KK5170","Mendes do Prado, Vânia; Cardoso Seiceira, Rafael; Pitaluga Jr, Altivo; Andrade-Filho, Tarciso; Andrade Alves, Wendel; Reily Rocha, Alexandre; Furlan Ferreira, Fabio","Elucidating the crystal structure of the antimalarial drug (±)-mefloquine hydrochloride: a tetragonal hydrated species","Journal of Applied Crystallography","2014","47","4","1380","1386","10.1107/S160057671401303X","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","","0.0143","2.15","","","","","","","has coordinates,has Fobs","176809","2020-10-21","18:00:00",""
"2300484","3.0294","0.0004","10.0534","0.0012","7.3938","0.0007","90","","90","","90","","225.18","0.05","293","2","293","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- F3 Na Ni -","- F3 Na Ni -","- F12 Na4 Ni4 -","4","0.25","KS5440","Lindsay-Scott, Alex; Dobson, David; Nestola, Fabrizio; Alvaro, Matteo; Casati, Nicola; Liebske, Christian; Knight, Kevin S.; Smith, Ronald I.; Wood, Ian G.","Time-of-flight neutron powder diffraction with milligram samples: the crystal structures of NaCoF~3~ and NaNiF~3~ post-perovskites","Journal of Applied Crystallography","2014","47","6","1939","1947","10.1107/S1600576714021803","","","0.20675","X-ray","","0.1046","0.0665","","","0.1552","0.19","","","","","","1.057","","","","has coordinates,has Fobs","213072","2020-10-21","18:00:00",""
"2300615","8.391","0.0004","8.391","0.0004","8.391","0.0004","90","","90","","90","","590.8","0.05","300","","300","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Fe2O4Zn1","","- Fe2 O4 Zn -","- Fe1.999 O3.99976 Zn1.001 -","- Fe15.992 O31.9981 Zn8.008 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","2.52268","ConstantWavelengthNeutronDiffraction","","","","","","","","","0.9945","","","","","","","","has coordinates,has Fobs","181827","2020-10-21","18:00:00",""
"2300616","8.3582","0.0017","8.3582","0.0017","8.3582","0.0017","90","","90","","90","","583.9","0.2","300","","300","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe3 O4 -","- Fe2.99976 O3.99976 -","- Fe23.9981 O31.9981 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","4.7803","","","","","","","","has coordinates,has Fobs","181828","2020-10-21","18:00:00",""
"2300617","8.3364","0.0015","8.3364","0.0015","8.3364","0.0015","90","","90","","90","","579.34","0.18","300","","300","","","","","","","","","2","P 43 3 2","P 4acd 2ab 3","212","","","","- Fe2 O3 -","- Fe2.116 O3.19203 -","- Fe21.16 O31.9203 -","10","0.416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","7.8001","","","","","","","","has coordinates","181828","2020-10-21","18:00:00",""
"2300618","8.3711","0.0004","8.3711","0.0004","8.3711","0.0004","90","","90","","90","","586.61","0.05","300","","300","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Fe2MnO4","","- Fe2 Mn O4 -","- Fe2.00001 Mn0.99999 O3.99976 -","- Fe16.0001 Mn7.99992 O31.9981 -","8","0.0416667","KK5153","Solano, Eduardo; Frontera, Carlos; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","1","414","420","10.1107/S1600576713032895","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","2.4194","","","","","","","","has coordinates,has Fobs","181829","2020-10-21","18:00:00",""
"2300650","8.084","0.0006","5.9051","0.0004","8.5731","0.0013","90","","123.484","0.005","90","","341.33","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17799","","0.56","","","","","","","has coordinates","246043","2020-10-21","18:00:00",""
"2300651","7.3886","0.0014","5.6145","0.0009","8.2776","0.0026","90","","125.706","0.012","90","","278.83","0.12","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.16602","","0.5","","","","","","","has coordinates","246044","2020-10-21","18:00:00",""
"2300652","7.4494","0.0013","5.6208","0.0008","8.2917","0.0026","90","","125.494","0.011","90","","282.67","0.12","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.14248","","0.5","","","","","","","has coordinates","246045","2020-10-21","18:00:00",""
"2300653","7.6472","0.0008","5.684","0.0005","8.389","0.0017","90","","125.028","0.007","90","","298.6","0.08","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.1371","","0.6","","","","","","","has coordinates","246046","2020-10-21","18:00:00",""
"2300654","7.8031","0.0007","5.7597","0.0004","8.4596","0.0015","90","","124.507","0.006","90","","313.31","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.13049","","0.56","","","","","","","has coordinates","246047","2020-10-21","18:00:00",""
"2300655","7.5578","0.0009","5.6554","0.0006","8.3443","0.0019","90","","125.212","0.008","90","","291.4","0.09","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17122","","0.56","","","","","","","has coordinates","246048","2020-10-21","18:00:00",""
"2300656","8.2592","0.0005","5.98351","0.00032","8.6755","0.0011","90","","122.651","0.004","90","","360.98","0.06","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.18978","","0.41","","","","","","","has coordinates","246049","2020-10-21","18:00:00",""
"2300657","7.7152","0.0008","5.7097","0.0005","8.4166","0.0014","90","","124.816","0.007","90","","304.39","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.18667","","0.48","","","","","","","has coordinates","246050","2020-10-21","18:00:00",""
"2300658","7.9917","0.0008","5.8564","0.0005","8.5502","0.0019","90","","123.777","0.007","90","","332.63","0.09","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.17068","","0.49","","","","","","","has coordinates","246051","2020-10-21","18:00:00",""
"2300659","7.8713","0.0007","5.788","0.0004","8.4908","0.0015","90","","124.076","0.006","90","","320.41","0.07","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","","","- C5 H4 -","- C5 H4 -","- C20 H16 -","4","1","KK5159","Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.","High-pressure structural properties of naphthalene up to 6 GPa","Journal of Applied Crystallography","2014","47","3","984","","10.1107/S1600576714005937","powder diffraction","x-ray","0.3685","","","","","","","","","0.16297","","0.55","","","","","","","has coordinates","246052","2020-10-21","18:00:00",""
"9017493","8.3364","","8.3364","","8.3364","","90","","90","","90","","579.343","","","","","","","","","","","","Synthetic","2","P 43 3 2","P 4acd 2ab 3","212","","","Maghemite","- Fe2.645 O3.99 -","- Fe2.645 O3.99 -","- Fe21.16 O31.92 -","8","0.333333","","Solano, E.; Frontera, C.; Puig, T.; Obradors, X.; Ricart, S.; Ros, J.","Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route","Journal of Applied Crystallography","2014","47","","414","420","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""