# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T20:30:38+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 'The Journal of Physical Chemistry C') AND volume = 116 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
"1507134","7.6291","0.0008","7.6291","0.0008","10.977","0.002","90","","90","","120","","553.3","0.13","100","","100","","","","","","","","","4","R 3 :H","R 3","146","","","","- B3 H12 K Zn -","- B3 H12 K Zn -","- B9 H36 K3 Zn3 -","3","0.333333","","Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.","Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions","The Journal of Physical Chemistry C","2012","116","1","1563","","10.1021/jp209848r","powder diffraction","","0.72846","synchrotron","","","","","","","","","","","","","","","","","has coordinates","191890","2020-10-21","18:00:00",""
"1507135","12.3628","0.0038","9.1099","0.0025","7.3394","0.0024","90","","95.737","0.024","90","","822.5","0.4","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- B1.89 Cl2.11 H16 K2 Zn -","- B1.876 Cl2.124 H16 K2 Zn -","- B7.504 Cl8.496 H64 K8 Zn4 -","4","1","","Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.","Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions","The Journal of Physical Chemistry C","2012","116","1","1563","","10.1021/jp209848r","powder diffraction","","0.72846","synchrotron","","","","","","","","","1.76","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507790","9.3227","0.0001","10.6215","0.0002","13.2099","0.0002","76.492","0.001","69.406","0.001","78.765","0.002","1181.44","0.03","100","","100","","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C26 H26 O8 -","- C26 H26 O8 -","- C52 H52 O16 -","2","1","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.0415","0.0412","","","0.106","0.1064","","","","","","1.158","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507791","9.0092","0.0002","9.5914","0.0002","10.1026","0.0001","70.319","0.002","66.113","0.001","65.792","0.001","712.59","0.02","100","2","100","2","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C34 H30 O8 -","- C34 H30 O8 -","- C34 H30 O8 -","1","0.5","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.042","0.0419","","","0.1011","0.1012","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507792","10.2725","0.0002","15.2009","0.0003","23.731","0.0004","90","","95.896","0.001","90","","3686.02","0.12","100","2","100","2","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C41 H35 Cl3 O8 -","- C41 H35 Cl3 O8 -","- C164 H140 Cl12 O32 -","4","2","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.0284","0.0282","","","0.0761","0.0763","","","","","","1.035","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507793","9.0194","0.0007","10.271","0.0012","13.3188","0.0011","67.405","0.005","73.348","0.003","64.216","0.004","1015.07","0.17","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","1","0.5","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.044","0.0415","","","0.1132","0.1155","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507794","12.2489","0.0008","9.598","0.0008","31.693","0.002","90","","96.914","0.003","90","","3698.9","0.5","150","2","150","2","","","","","","","synthesis as described","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H18 S4 Si -","- C16 H18 S4 Si -","- C128 H144 S32 Si8 -","8","1","","Yzambart, Gilles; Fabre, Bruno; Camerel, Franck; Roisnel, Thierry; Lorcy, Dominique","Controlled Grafting of Tetrathiafulvalene (TTF) Containing Diacetylenic Units on Hydrogen-Terminated Silicon Surfaces: From Redox-Active TTF Monolayer to Polymer Films","The Journal of Physical Chemistry C","2012","116","22","12093","","10.1021/jp302041z","","x-ray","0.71073","MoKα","","0.1101","0.0594","","","0.1072","0.1229","","","","","","1.036","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507795","7.514","0.0005","7.9218","0.0008","22.6337","0.0019","90","","93.267","0.003","90","","1345.1","0.2","150","2","150","2","","","","","","","synthesis as described","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H10 S4 -","- C13 H10 S4 -","- C52 H40 S16 -","4","1","","Yzambart, Gilles; Fabre, Bruno; Camerel, Franck; Roisnel, Thierry; Lorcy, Dominique","Controlled Grafting of Tetrathiafulvalene (TTF) Containing Diacetylenic Units on Hydrogen-Terminated Silicon Surfaces: From Redox-Active TTF Monolayer to Polymer Films","The Journal of Physical Chemistry C","2012","116","22","12093","","10.1021/jp302041z","","x-ray","0.71073","MoKα","","0.0827","0.0462","","","0.0969","0.1106","","","","","","1.029","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507796","20.123","0.002","20.123","0.002","20.123","0.002","90","","90","","90","","8148.5","1.4","258","2","258","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","","","- C24 H12 N12 O25 Zn6 -","- C24 H12 N12 O25 Zn6 -","- C96 H48 N48 O100 Zn24 -","4","0.166667","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1024","0.0841","","","0.255","0.2651","","","","","","1.176","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507797","42.606","0.003","42.606","0.003","42.606","0.003","90","","90","","90","","77341","9","258","2","258","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","mof325","Cu3[(Cu3O)(PyC)3(NO3)]2.(DEF)18(NMP)3(H2O)8","","- C24 H12 Cu9 N12 O23 -","- C24 H12 Cu9 N12 O23 -","- C384 H192 Cu144 N192 O368 -","16","0.0833333","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1251","0.0573","","","0.1566","0.2157","","","","","","0.67","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507798","33.41","0.004","33.41","0.004","33.41","0.004","90","","90","","90","","37293","8","258","2","258","2","","","","","","","","6","F m -3 m","-F 4 2 3","225","MOF326, SQUEEZED refinement","","","- C48 H72 B6 N12 O13 Zn4 -","- C48 H72 B6 N12 O13 Zn4 -","- C384 H576 B48 N96 O104 Zn32 -","8","0.0416667","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1335","0.0829","","","0.2551","0.2846","","","","","","0.974","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507799","19.7213","0.0013","19.7213","0.0013","39.411","0.003","90","","90","","90","","15328.1","1.8","258","2","258","2","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C48 H24 O13 Zn4 -","- C48 H24 O13 Zn4 -","- C192 H96 O52 Zn16 -","4","0.25","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.0951","0.0526","","","0.1336","0.1554","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507800","31.114","0.002","31.114","0.002","39.28","0.003","90","","90","","120","","32932","4","258","2","258","2","","","","","","","","4","P 32 1 2","P 32 2 (0 0 2)","153","","","","- C54 H24 O13 Zn4 -","- C54 H24 O13 Zn4 -","- C648 H288 O156 Zn48 -","12","2","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.0978","0.0782","","","0.2221","0.2338","","","","","","0.997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507801","10.4825","0.0003","12.3742","0.0004","16.3558","0.0005","83.7391","0.0018","86.7693","0.0018","68.5231","0.0016","1962.16","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C49 H37 N2 O5 -","- C49 H37 N2 O5 -","- C98 H74 N4 O10 -","2","1","","Cheriya, Rijo T.; Joy, Jimmy; Alex, Andrews P.; Shaji, Anil; Hariharan, Mahesh","Energy Transfer in Near-Orthogonally Arranged Chromophores Separated through a Single Bond","The Journal of Physical Chemistry C","2012","116","23","12489","","10.1021/jp303406p","","","1.54178","CuKα","","0.0661","0.0549","","","0.1506","0.1571","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508260","19.5","0.012","6.929","0.004","26.031","0.016","90","","90","","90","","3517","4","273","2","273","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C24 H16 N2 -","- C24 H16 N2 -","- C192 H128 N16 -","8","2","","Chang, Chih-Wei; Bhongale, Chetan Jagdish; Lee, Chi-Shen; Huang, Wei-Kai; Hsu, Chain-Shu; Diau, Eric Wei-Guang","Relaxation Dynamics and Structural Characterization of Organic Nanobelts with Aggregation-Induced Emission","The Journal of Physical Chemistry C","2012","116","28","15146","","10.1021/jp304117n","","","0.71073","MoKα","","0.1099","0.0948","","","0.2384","0.2529","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508268","32.2759","0.0004","25.4517","0.0003","13.9332","0.0002","90","","110.053","0.0008","90","","10751.9","0.2","193","1","193","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C58 Cr6 K2 N6 O70 Si W12 -","- C58 Cr6 K2 N6 O70 Si W12 -","- C232 Cr24 K8 N24 O280 Si4 W48 -","4","0.5","","Eguchi, Ryo; Uchida, Sayaka; Mizuno, Noritaka","Highly Selective Sorption and Separation of CO2from a Gas Mixture of CO2and CH4at Room Temperature by a Zeolitic Organic‒Inorganic Ionic Crystal and Investigation of the Interaction with CO2","The Journal of Physical Chemistry C","2012","116","30","16105","","10.1021/jp305890s","","","0.71069","MoKα","","","0.0612","","","","0.1873","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508526","5.77","0.0005","5.3158","0.0005","20.0297","0.0017","90","","94.956","0.001","90","","612.06","0.09","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 H7 O5 P -","- C3 H7 O5 P -","- C12 H28 O20 P4 -","4","1","","Blanchard, John W.; Groy, Thomas L.; Yarger, Jeffery L.; Holland, Gregory P.","Investigating Hydrogen-Bonded Phosphonic Acids with Proton Ultrafast MAS NMR and DFT Calculations","The Journal of Physical Chemistry C","2012","116","35","18824","","10.1021/jp305229s","","","0.71073","MoKα","","0.0325","0.0313","","","0.0849","0.0861","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508527","5.40134","0.00004","8.6917","0.00004","14.09262","0.00009","90","","112.636","","90","","610.638","0.007","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La1.4 O7 Si2 Y0.6 -","- La5.6 O28 Si8 Y2.4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508528","5.381678","0.000015","8.60257","0.00002","14.03235","0.00004","90","","113.212","0.0002","90","","597.06","0.003","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La O7 Si2 Y -","- La4 O28 Si8 Y4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41326","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508529","5.379664","0.00001","8.581892","0.000018","14.03969","0.00002","90","","113.369","0.0001","90","","595.01","0.0019","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.9 O7 Si2 Y1.1 -","- La0.9 O7 Si2 Y1.1 -","- La3.6 O28 Si8 Y4.4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41336","","","0.0208","0.0208","","0.0227","0.0227","","","","1.65","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508530","5.37478","0.00004","8.54709","0.00004","14.0561","0.00009","90","","113.637","","90","","591.545","0.006","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La0.82 O7 Si2 Y1.18 -","- La3.28 O28 Si8 Y4.72 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41326","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508531","13.74372","0.00004","5.02936","0.00004","8.20701","0.00009","90","","90","","90","","567.286","0.008","293","","293","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- La0.2 O7 Si2 Y1.8 -","- La0.2 O7 Si2 Y1.8 -","- La0.8 O28 Si8 Y7.2 -","4","0.5","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508532","13.70483","0.00004","5.02519","0.00004","8.17844","0.00009","90","","90","","90","","563.244","0.008","293","","293","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- La0.2 O7 Si2 Y1.8 -","- La0.1 O7 Si2 Y1.9 -","- La0.4 O28 Si8 Y7.6 -","4","0.5","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508533","5.8387","0.0004","5.8387","0.0004","5.8387","0.0004","90","","90","","90","","199.04","0.02","100","2","100","2","","","","","","","synthesis as described","3","P -4 3 m","P -4 2 3","215","","","","- B4 H16 Zr -","- B4 H16 Zr -","- B4 H16 Zr -","1","0.0416667","","Rude, Line H.; Corno, Marta; Ugliengo, Piero; Baricco, Marcello; Lee, Young-Su; Cho, Young Whan; Besenbacher, Flemming; Overgaard, Jacob; Jensen, Torben R.","Synthesis and Structural Investigation of Zr(BH4)4","The Journal of Physical Chemistry C","2012","116","38","20239","","10.1021/jp306665a","","x-ray","0.71073","MoKα","","0.0154","0.0154","","","0.0296","0.0296","","","","","","1.176","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508534","9.4067","0.0012","10.9795","0.0014","15.662","0.002","86.97","0.002","85.99","0.002","88.859","0.002","1611.2","0.4","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C38 H44 O4 -","- C38 H44 O4 -","- C76 H88 O8 -","2","1","","Luo, Xiaoliang; Zhao, Weijun; Shi, Junqing; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yong Qiang; Tang, Ben Zhong","Reversible Switching Emissions of Tetraphenylethene Derivatives among Multiple Colors with Solvent Vapor, Mechanical, and Thermal Stimuli","The Journal of Physical Chemistry C","2012","116","41","21967","","10.1021/jp306908u","","","0.71073","MoKα","","0.0644","0.0474","","","0.1091","0.1188","","","","","","1.049","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508535","9.5229","0.0009","12.0451","0.0013","32.149","0.003","90","","99.557","0.003","90","","3636.4","0.6","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C42 H52 O4 -","- C42 H52 O4 -","- C168 H208 O16 -","4","1","","Luo, Xiaoliang; Zhao, Weijun; Shi, Junqing; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yong Qiang; Tang, Ben Zhong","Reversible Switching Emissions of Tetraphenylethene Derivatives among Multiple Colors with Solvent Vapor, Mechanical, and Thermal Stimuli","The Journal of Physical Chemistry C","2012","116","41","21967","","10.1021/jp306908u","","","0.71073","MoKα","","0.0632","0.0448","","","0.0999","0.1102","","","","","","1.031","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508536","10.4825","0.0003","12.3742","0.0004","16.3558","0.0005","83.7391","0.0018","86.7693","0.0018","68.5231","0.0016","1962.16","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C49 H37 N2 O5 -","- C49 H37 N2 O5 -","- C98 H74 N4 O10 -","2","1","","Cheriya, Rijo T.; Joy, Jimmy; Rajagopal, Shinaj K.; Nagarajan, Kalaivanan; Hariharan, Mahesh","DNA-Enforced Conformational Restriction of an Atropisomer","The Journal of Physical Chemistry C","2012","116","42","22631","","10.1021/jp308260a","","","1.54178","CuKα","","0.0661","0.0549","","","0.1506","0.1571","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508537","7.2802","0.0009","19.228","0.003","22.545","0.003","112.045","0.002","90.085","0.003","94.351","0.002","2915.2","0.7","293.1","","293.1","","","","","","","","","4","P -1","-P 1","2","","perylene 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane","","- C84 H36 F8 N8 -","- C84 H36 F8 N8 -","- C168 H72 F16 N16 -","2","1","","Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo","Generation and Diffusion of Photocarriers in Molecular Donor‒Acceptor Systems: Dependence on Charge-Transfer Gap Energy","The Journal of Physical Chemistry C","2012","116","45","23957","","10.1021/jp308720d","","","0.6885","synchrotron","","","0.0532","","","","0.0582","","","","","","1.133","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508538","6.7481","0.0012","21.891","0.003","8.1279","0.0011","90","","100.229","0.011","90","","1181.6","0.3","293.1","","293.1","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3,3',5,5'-tetramethylbenzidine 7,7,8,8-tetracyanoquinodimethnae","","- C28 H24 N6 -","- C28 H24 N6 -","- C56 H48 N12 -","2","0.5","","Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo","Generation and Diffusion of Photocarriers in Molecular Donor‒Acceptor Systems: Dependence on Charge-Transfer Gap Energy","The Journal of Physical Chemistry C","2012","116","45","23957","","10.1021/jp308720d","","","1","synchrotron","","","0.0434","","","","0.0493","","","","","","1.047","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1529245","10.59141","0.00004","10.59141","0.00004","10.59141","0.00004","90","","90","","90","","1188.12","0.008","300","","300","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cs F3 Mn Mo O3 -","- Cs F3 Mn Mo O3 -","- Cs8 F24 Mn8 Mo8 O24 -","8","0.0416667","","V.V. Atuchin; M.S. Molokeev; G.Yu. Yurkin; T.A. Gavrilova; V.G. Kesler; N.M. Laptash; I.N. Flerov; G.S. Patrin","Synthesis, Structural, Magnetic, and Electronic Properties of Cubic CsMnMoO3F3 Oxyfluoride","The Journal of Physical Chemistry C","2012","116","18","10162","","10.1021/jp302020f","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.44","","","","","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"1546383","5.03","","5.03","","13.75","","90","","90","","120","","301.279","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Fe2 O3 -","- Fe2 O3 -","- Fe12 O18 -","6","0.166667","","El Mendili, Yassine; Bardeau, Jean-François; Randrianantoandro, Nirina; Grasset, Fabien; Greneche, Jean-Marc","Insights into the Mechanism Related to the Phase Transition from α-Fe2O3 to γ-Fe2O3 Nanoparticles Induced by Thermal Treatment and Laser Irradiation","The Journal of Physical Chemistry C","2012","116","44","23785","23792","10.1021/jp308418x","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""