# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-29T13:10:22+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 'Physical chemistry chemical physics : PCCP') AND volume = 24 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
"7244027","10.8269","0.0005","10.8269","0.0005","32.0261","0.0019","90","","90","","120","","3251.2","0.3","149.7","0.5","149.7","0.5","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.66 N24 Ru0.34 -","- C24 H48 B2 F8 Fe0.659 N24 Ru0.341 -","- C72 H144 B6 F24 Fe1.977 N72 Ru1.023 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","0.71073","MoKα","","0.0604","0.0475","","","0.1129","0.1222","","","","","","1.054","","","","has coordinates,has disorder","272786","2022-02-04","20:04:21",""
"7244028","10.7344","0.0004","10.7344","0.0004","32.0067","0.0016","90","","90","","120","","3193.9","0.2","80","0.6","80","0.6","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.66 N24 Ru0.34 -","- C24 H48 B2 F8 Fe0.661 N24 Ru0.339 -","- C72 H144 B6 F24 Fe1.983 N72 Ru1.017 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","0.71073","MoKα","","0.0361","0.0301","","","0.0614","0.064","","","","","","1.121","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244029","10.79309","0.00013","10.79309","0.00013","32.1264","0.0004","90","","90","","120","","3241.04","0.07","149","2","149","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C72 H144 B6 F24 N72 Ru3 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.0305","0.0305","","","0.0814","0.0814","","","","","","1.059","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244030","10.77425","0.00013","10.77425","0.00013","31.8415","0.0005","90","","90","","120","","3201.09","0.07","81","2","81","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C72 H144 B6 F24 N72 Ru3 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.0244","0.0244","","","0.0589","0.0589","","","","","","1.084","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244031","11.7827","0.0003","10.88012","0.00019","16.3802","0.0003","90.9202","0.0014","99.0617","0.0017","89.4706","0.0017","2073.37","0.08","80","0.5","80","0.5","","","","","","","","6","P -1","-P 1","2","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C48 H96 B4 F16 N48 Ru2 -","2","1","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.082","0.0714","","","0.2117","0.2277","","","","","","1.091","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244100","10.4325","0.0002","11.403","0.0003","18.4984","0.0004","107.755","0.002","96.663","0.002","92.537","0.002","2074.24","0.09","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H16 F3 N3 O3 S3 -","- C18 H16 F3 N3 O3 S3 -","- C72 H64 F12 N12 O12 S12 -","4","2","","Dubey, Gurudutt; Mahawar, Nutan; Singh, Tejender; Saha, Nirjhar; Sahoo, Subash C.; Bharatam, Prasad V.","Thiazetidin-2-ylidenes as four membered N-heterocyclic carbenes: theoretical studies and the generation of complexes with N<sup>+</sup> center.","Physical chemistry chemical physics : PCCP","2022","24","2","629","633","10.1039/d1cp04732a","","","0.71073","MoKα","","0.0832","0.0516","","","0.112","0.1287","","","","","","1.06","","","","has coordinates,has disorder","272785","2022-02-04","20:04:11",""
"7244101","7.6003","0.0005","9.7756","0.0007","9.7883","0.0007","96.092","0.002","103.963","0.002","111.34","0.003","642.06","0.08","297","2","297","","","","","","","","","5","P -1","-P 1","2","","","","- C13 H14 N2 O2 S -","- C13 H14 N2 O2 S -","- C26 H28 N4 O4 S2 -","2","1","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.0679","0.0447","","","0.0947","0.1073","","","","","","1.03","","","","has coordinates","272787","2022-02-04","20:04:35",""
"7244102","9.1303","0.0005","9.5438","0.0005","18.2326","0.0009","86.92","0.002","78.265","0.002","66.827","0.002","1429.43","0.13","297","2","297","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N2 O2 S -","- C15 H15 N2 O2 S -","- C60 H60 N8 O8 S4 -","4","2","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.0699","0.0545","","","0.1699","0.1935","","","","","","0.733","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244103","9.1477","0.0009","10.3739","0.0008","25.486","0.003","89.281","0.005","79.975","0.006","67.01","0.005","2188.4","0.4","200","2","200","","","","","","","","","4","P -1","-P 1","2","","","","- C27 H22 N4 O2 -","- C27 H22 N4 O2 -","- C108 H88 N16 O8 -","4","2","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","1.54178","CuKα","","0.2545","0.0931","","","0.2102","0.2999","","","","","","0.938","","","","has coordinates,has disorder","272787","2022-02-04","20:04:37",""
"7244104","13.5492","0.001","7.4023","0.0005","21.4841","0.0016","90","","100.382","0.002","90","","2119.5","0.3","200","2","200","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H20 N4 O5 -","- C25 H20 N4 O5 -","- C100 H80 N16 O20 -","4","0.5","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.1008","0.0733","","","0.1461","0.1582","","","","","","1.124","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244105","7.7678","0.0002","5.8296","0.0001","42.625","0.0009","90","","91.468","0.002","90","","1929.56","0.07","200","2","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H18 N4 O2 -","- C25 H18 N4 O2 -","- C100 H72 N16 O8 -","4","1","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","1.54178","CuKα","","0.1052","0.0585","","","0.141","0.1713","","","","","","1.011","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244107","10.1902","0.0003","10.2138","0.0003","28.5888","0.0008","88.437","0.002","86.185","0.002","69.035","0.002","2772.38","0.14","193","2","192.99","","","","","","","","","5","P 1","P 1","1","","","","- C34 H24 B N S3 -","- C34 H24 B N S3 -","- C136 H96 B4 N4 S12 -","4","4","","Wang, Rui; Song, Kai; Wei, Caiyun; Hong, Wenjing; Zang, Yaping; Qu, Dahui; Li, Hongxiang","Substitution pattern controlled charge transport in BN-embedded aromatics-based single molecule junctions.","Physical chemistry chemical physics : PCCP","2022","24","4","2227","2233","10.1039/d1cp04671c","","","1.34139","GaKα","","0.0724","0.0571","","","0.1376","0.1525","","","","","","1.026","","","","has coordinates","272784","2022-02-04","20:04:05",""
"7244163","13.0612","0.0005","5.4197","0.0002","13.8643","0.0006","90","","102.611","0.002","90","","957.75","0.07","193","2","193","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H13 N O3 -","- C9 H13 N O3 -","- C36 H52 N4 O12 -","4","2","","Gong, Yaxiang; Wei, Yuanfeng; Gao, Yuan; Pang, Zunting; Zhang, Jianjun; Qian, Shuai","The bending behavior of an L-phenylalanine monohydrate soft crystal <i>via</i> reversible hydrogen bond rupture and remodeling.","Physical chemistry chemical physics : PCCP","2022","24","5","3216","3221","10.1039/d1cp05449j","","","1.34139","GaKα","","0.0385","0.0318","","","0.0784","0.0825","","","","","","1.047","","","","has coordinates","272782","2022-02-04","20:03:50",""
"7244164","6.1471","0.0003","17.7972","0.0009","20.5612","0.001","76.086","0.004","81.665","0.004","86.606","0.004","2159.66","0.19","293","2","293.15","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H22 N2 -","- C26 H22 N2 -","- C104 H88 N8 -","4","2","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1065","0.0546","","","0.1201","0.1389","","","","","","0.998","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7244165","10.1318","0.0005","10.1318","0.0005","39.042","0.004","90","","90","","90","","4007.8","0.5","293","2","293.15","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C26 H22 N2 O -","- C26 H22 N2 O -","- C208 H176 N16 O8 -","8","1","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1054","0.0564","","","0.0913","0.1058","","","","","","0.996","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7244166","9.1427","0.0009","10.2655","0.001","11.2401","0.0011","76.016","0.008","84.388","0.008","76.867","0.009","995.87","0.18","293","2","293.15","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H22 N2 -","- C26 H22 N2 -","- C52 H44 N4 -","2","1","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1747","0.0611","","","0.1032","0.146","","","","","","1.003","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7245739","8.9833","0.0006","4.2238","0.0002","9.4734","0.0006","90","","97.508","0.006","90","","356.37","0.04","100","","100","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","Propanal","- C3 H6 O -","- C3 H6 O -","- C12 H24 O4 -","4","1","","Maynard-Casely, Helen E; Yevstigneyev, Nikita S.; Duyker, Samuel G.; Ennis, Courtney","The crystal structure, thermal expansion and far-IR spectrum of propanal (CH<sub>3</sub>CH<sub>2</sub>CHO) determined using powder X-ray diffraction, neutron scattering, periodic DFT and synchrotron techniques.","Physical chemistry chemical physics : PCCP","2021","24","1","122","128","10.1039/d1cp04477j","","","0.709406","Mokα","","","","","","","","","","","","","","","","","has coordinates","278853","2022-10-28","07:32:06",""