# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-01T15:35:08+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 'Acta Crystallographica Section A Foundations and Advances') AND volume = 70 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
"2310114","6.0903","0.0002","3.4959","0.0001","11.8348","0.0003","90","","103.917","0.001","90","","244.579","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0166","0.0166","","","0.0184","0.0184","","","","","","0.941","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310115","6.091","0.0003","3.4928","0.0002","11.8372","0.0006","90","","103.901","0.002","90","","244.46","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0139","0.0139","","","0.0228","0.0228","","","","","","1.45","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310116","6.0988","0.0002","3.4954","0.0001","11.8455","0.0004","90","","103.927","0.002","90","","245.096","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.016","0.016","","","0.0184","0.0184","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310117","6.0909","0.0003","3.4916","0.0002","11.8401","0.0006","90","","103.935","0.002","90","","244.39","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0128","0.0128","","","0.0183","0.0183","","","","","","1.222","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310118","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","","103.842","0.002","90","","244.63","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0142","0.0142","","","0.0209","0.0209","","","","","","1.319","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310119","6.0893","0.0002","3.4965","0.0001","11.8311","0.0004","90","","103.883","0.002","90","","244.54","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0199","0.0199","","","0.0217","0.0217","","","","","","1.061","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310120","6.0954","0.0002","3.4948","0.0001","11.8499","0.0003","90","","103.939","0.0009","90","","244.996","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0192","0.0192","","","0.0225","0.0225","","","","","","1.09","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310121","6.0937","0.0004","3.4929","0.0002","11.8533","0.0007","90","","103.948","0.002","90","","244.85","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0123","0.0123","","","0.0192","0.0192","","","","","","1.252","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310122","6.118","0.002","3.5042","0.0002","11.883","0.004","90","","103.93","0.03","90","","247.26","0.12","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","neutron","","Mo-Kα","","0.1083","0.0671","","","0.0645","0.0683","","","","2","2","1.64","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2310123","6.0939","0.0003","3.4965","0.0002","11.8441","0.0005","90","","103.951","0.002","90","","244.92","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0165","0.0165","","","0.0238","0.0238","","","","","","1.467","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310124","6.0889","0.0002","3.487","0.0001","11.8299","0.0003","90","","103.93","0.001","90","","243.786","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.015","0.015","","","0.019","0.019","","","","","","1.065","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310125","6.0988","0.0001","3.497","","11.8494","0.0002","90","","103.922","0.002","90","","245.294","0.006","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0138","0.0138","","","0.0159","0.0159","","","","","","0.988","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310126","6.092","0.0003","3.4919","0.0002","11.8481","0.0005","90","","103.898","0.002","90","","244.66","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0103","0.0103","","","0.0185","0.0185","","","","","","1.465","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310127","6.095","0.0005","3.4881","0.0003","11.8462","0.0009","90","","103.842","0.003","90","","244.54","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0136","0.0136","","","0.0185","0.0185","","","","","","1.206","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310130","9.854","0.003","9.249","0.003","10.144","0.002","90","","90","","90","","924.5","0.4","9","2","9","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.029","0.026","","","","0.063","","","","","","1.761","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310131","9.853","0.004","9.251","0.005","10.145","0.002","90","","90","","90","","924.7","0.7","30","2","30","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.032","0.028","","","","0.066","","","","","","1.442","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310132","9.866","0.007","9.25","0.007","10.149","0.006","90","","90","","90","","926.2","1.1","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.029","0.026","","","","0.065","","","","","","1.479","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310133","9.884","0.006","9.253","0.006","10.155","0.003","90","","90","","90","","928.7","0.9","75","2","75","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.033","0.028","","","","0.074","","","","","","2.018","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310134","9.9026","0.0002","9.2485","0.0002","10.1662","0.0002","90","","90","","90","","931.06","0.03","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.057","0.031","","","","0.066","","","","","","2.809","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310135","9.9408","0.0002","9.2479","0.0002","10.1875","0.0002","90","","90","","90","","936.55","0.03","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.051","0.029","","","","0.069","","","","","","2.962","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310136","9.9748","0.0002","9.2492","0.0002","10.2103","0.0002","90","","90","","90","","941.99","0.03","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.066","0.029","","","","0.074","","","","","","2.118","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310137","10.0123","0.0002","9.2556","0.0002","10.2441","0.0002","90","","90","","90","","949.32","0.03","250","2","250","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.047","0.025","","","","0.063","","","","","","3.837","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310138","9.854","0.003","9.249","0.003","10.144","0.002","90","","90","","90","","924.5","0.4","9","","9","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0272","","","","0.0245","","","","","","0.991","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310139","9.9408","0.0002","9.2479","0.0002","10.1875","0.0002","90","","90","","90","","936.55","0.03","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0393","","","","0.0335","","","","","","0.9951","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310140","9.9748","0.0002","9.2492","0.0002","10.2103","0.0002","90","","90","","90","","941.99","0.03","200","","200","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0449","","","","0.0447","","","","","","0.9986","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310141","10.0123","0.0002","9.2556","0.0002","10.2441","0.0002","90","","90","","90","","949.32","0.03","250","","250","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0511","","","","0.0502","","","","","","0.9945","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310143","10.905","0.002","5.2338","0.001","11.439","0.002","90","","101.36","0.03","90","","640.1","0.2","25","","25","","","","","","","","","4","P 1 21 1","P 2yb","4","L-phenylalaninium hydrogen maleate","","","- C13 H15 N O6 -","- C13 H15 N O6 -","- C26 H30 N2 O12 -","2","1","KX5029","Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon","Hirshfeld atom refinement for modelling strong hydrogen bonds","Acta Crystallographica Section A","2014","70","5","483","498","10.1107/S2053273314012443","","","0.354","synchrotron","","","0.0201","","","0.0211","","","","","","","0.86","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2310144","10.905","0.002","5.2338","0.001","11.439","0.002","90","","101.36","0.03","90","","640.1","0.2","25","","12","","","","","","","","","4","P 1 21 1","P 2yb","4","L-phenylalaninium hydrogen maleate","","","- C13 H15 N O6 -","- C13 H15 N O6 -","- C26 H30 N2 O12 -","2","1","KX5029","Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon","Hirshfeld atom refinement for modelling strong hydrogen bonds","Acta Crystallographica Section A","2014","70","5","483","498","10.1107/S2053273314012443","","","0.85","neutron","","","0.0294","","","","0.029","","","","","","0.9996","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2310146","7.9798","0.0001","9.5201","0.0001","7.7643","0.0001","90","","106.151","0.001","90","","566.562","0.012","100.1","0.5","100.1","0.5","","","","","","","crystallized from solution","4","P 1 21/c 1","-P 2ybc","14","glycylglycine","2-[(2-Aminoacetyl)amino]acetic acid","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","TD5019","Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero","Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density","Acta Crystallographica Section A","2014","70","6","532","551","10.1107/S2053273314019652","","","0.7107","MoKα","","0.029","0.017","","","","0.034","","","","","","0.804","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2312005","26.7972","0.0003","7.1617","0.0001","14.194","0.0002","90","","90","","90","","2724.02","0.06","100","1","100","1","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","neutron","","neutron","","","0.046","","","","0.055","","","1.57","","","1.57","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312006","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.492","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312007","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.492","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312008","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.066","0.047","","","","0.135","0.096","","","","","3.552","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312009","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.062","0.033","","","","0.068","0.045","","","","","1.31","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312010","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","1","100","2","","","","","","","","2","C m c e (a-1/4,b-1/4,c)","-C 2ac 2 (x+1/4,y+1/4,z)","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.0257","","","","","0.0333","","","","","","2.961","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312011","33.5759","0.0001","7.6607","0.0001","25.1114","0.0002","90","","114.698","0.0004","90","","5868.16","0.09","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","neutron","","neutron","","","0.051","","","","0.04","","","1.57","","","1.57","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312012","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.066","0.03","","","","0.072","0.03","","","","","0.874","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312014","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.085","0.051","","","","0.127","0.073","","","","","1.512","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312015","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.082","0.056","","","","0.166","0.072","","","","","0.8","","","","has coordinates","246242","2020-10-21","18:00:00",""