# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-04-20T15:53:20+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 'Macromolecules') AND volume = 44 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
"1501776","4.819","0.001","9.239","0.002","10.384","0.002","90","","90","","97.16","0.05","458.72","0.17","293","2","293","2","","","","","","","","4","P 1 1 21","P 2c","4","chitin","","","- C8 H13 N O5 -","- C8 H13 N O5 -","- C16 H26 N2 O10 -","2","1","","Nishiyama, Yoshiharu; Noishiki, Yasutomo; Wada, Masahisa","X-ray Structure of Anhydrous β-Chitin at 1 Å Resolution","Macromolecules","2011","44","4","950","","10.1021/ma102240r","","","0.7293","synchrotron","","0.1431","0.0701","","","0.1723","0.2099","","","","","","0.983","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501777","13.613","0.008","18.074","0.012","6.101","0.004","90","","98.365","0.008","90","","1485.1","1.6","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 Si -","- C18 H16 Si -","- C72 H64 Si4 -","4","1","","Liu, Jianzhao; Lam, Jacky W. Y.; Jim, Cathy K. W.; Ng, Jason C. Y.; Shi, Jianbing; Su, Huimin; Yeung, Kwok Fai; Hong, Yuning; Faisal, Mahtab; Yu, Yong; Wong, Kam Sing; Tang, Ben Zhong","Thiol−Yne Click Polymerization: Regio- and Stereoselective Synthesis of Sulfur-Rich Acetylenic Polymers with Controllable Chain Conformations and Tunable Optical Properties","Macromolecules","2011","44","1","68","","10.1021/ma1023473","","","0.71073","MoKα","","0.0649","0.0465","","","0.1011","0.1071","","","","","","1.025","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501778","7.7902","0.0002","10.2879","0.0003","15.8076","0.0004","102.028","0.001","93.015","0.001","106.952","0.001","1176.51","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C56 H52 B2 Fe2 S4 -","- C56 H52 B2 Fe2 S4 -","- C56 H52 B2 Fe2 S4 -","1","0.5","","Li, Haiyan; Sundararaman, Anand; Pakkirisamy, Thilagar; Venkatasubbaiah, Krishnan; Schödel, Frauke; Jäkle, Frieder","Synthesis and Electronic Structure of Ferrocenylborane-Modified Quaterthiophenes and Polythiophenes","Macromolecules","2011","44","1","95","","10.1021/ma1023654","","","1.54178","CuKα","","0.0265","0.0257","","","0.0678","0.0683","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501779","9.777","0.0003","11.5826","0.0004","16.0262","0.0005","81.645","0.002","75.313","0.001","83.325","0.002","1730.94","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C82 H92 B2 Fe2 S4 -","- C82 H92 B2 Fe2 S4 -","- C82 H92 B2 Fe2 S4 -","1","0.5","","Li, Haiyan; Sundararaman, Anand; Pakkirisamy, Thilagar; Venkatasubbaiah, Krishnan; Schödel, Frauke; Jäkle, Frieder","Synthesis and Electronic Structure of Ferrocenylborane-Modified Quaterthiophenes and Polythiophenes","Macromolecules","2011","44","1","95","","10.1021/ma1023654","","","1.54178","CuKα","","0.0761","0.0475","","","0.1073","0.1197","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501780","23.2628","0.0008","8.7389","0.0003","16.6065","0.0006","90","","93.635","0.003","90","","3369.2","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C36 H40 Cl2 N2 O4 Zr -","- C36 H40 Cl2 N2 O4 Zr -","- C144 H160 Cl8 N8 O16 Zr4 -","4","0.5","","Theaker, Giles W.; Morton, Colin; Scott, Peter","Zirconium-Catalyzed Polymerization of a Styrene: Catalyst Reactivation Mechanisms Using Alkenes and Dihydrogen","Macromolecules","2011","44","6","1393","","10.1021/ma102835p","","","0.71073","MoKα","","0.0437","0.0301","","","0.0644","0.067","","","","","","0.996","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501781","8.8164","0.0012","9.4888","0.0015","16.959","0.002","75.473","0.011","75.003","0.01","75.112","0.01","1298.3","0.3","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","","","- C24 H40 N5 Zr -","- C24 H40 N5 Zr -","- C48 H80 N10 Zr2 -","2","1","","Annunziata, Liana; Pragliola, Stefania; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio","New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst Precursors for the Highly Chemo- and Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene","Macromolecules","2011","44","7","1934","","10.1021/ma1028455","","","0.7107","MoKα","","0.0511","0.0447","","","0.1208","0.1369","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501782","8.743","0.003","9.44","0.003","16.825","0.005","96.416","0.003","104.72","0.005","105.838","0.006","1267.4","0.7","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","","","- C24 H40 N5 Ti -","- C24 H40 N5 Ti -","- C48 H80 N10 Ti2 -","2","1","","Annunziata, Liana; Pragliola, Stefania; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio","New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst Precursors for the Highly Chemo- and Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene","Macromolecules","2011","44","7","1934","","10.1021/ma1028455","","","0.71073","MoKα","","0.1673","0.0814","","","0.162","0.2005","","","","","","0.964","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501783","13.614","0.007","10.374","0.005","15.394","0.008","90","","98.326","0.01","90","","2151.2","1.9","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H32 N5 Ti -","- C20 H32 N5 Ti -","- C80 H128 N20 Ti4 -","4","1","","Annunziata, Liana; Pragliola, Stefania; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio","New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst Precursors for the Highly Chemo- and Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene","Macromolecules","2011","44","7","1934","","10.1021/ma1028455","","","0.71073","MoKα","","0.1447","0.0888","","","0.2129","0.2466","","","","","","1.054","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501784","12.4924","0.0002","15.1082","0.0003","25.6216","0.0005","90","","96.8486","0.0007","90","","4801.26","0.15","123.1","","123.1","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H20 Cl2 N2 Ti -","- C14 H20 Cl2 N2 Ti -","- C168 H240 Cl24 N24 Ti12 -","12","3","","Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan","Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems","Macromolecules","2011","44","7","1986","","10.1021/ma200018z","","","0.71075","MoKα","","","0.0256","","","","0.066","","","","","","1.05","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501785","14.606","0.0003","12.1974","0.0003","20.733","0.0004","90","","90","","90","","3693.69","0.14","123","","123","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C20 H11 Cl2 N2 Ti -","- C20 H11 Cl2 N2 Ti -","- C160 H88 Cl16 N16 Ti8 -","8","1","","Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan","Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems","Macromolecules","2011","44","7","1986","","10.1021/ma200018z","","","0.71075","MoKα","","","0.0382","","","","0.1054","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501786","6.694","0.0003","17.8966","0.0008","17.2184","0.0007","90","","93.3214","0.0012","90","","2059.3","0.15","123","","123","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H26 Cl2 N2 Ti -","- C19 H26 Cl2 N2 Ti -","- C76 H104 Cl8 N8 Ti4 -","4","1","","Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan","Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems","Macromolecules","2011","44","7","1986","","10.1021/ma200018z","","","0.71075","MoKα","","","0.0346","","","","0.1039","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501787","6.6559","0.0004","10.1468","0.0005","11.8754","0.0006","88.737","0.0015","83.429","0.0016","79.4303","0.0015","783.23","0.07","123.1","","123.1","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H20 Cl2 N2 Ti -","- C14 H20 Cl2 N2 Ti -","- C28 H40 Cl4 N4 Ti2 -","2","1","","Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan","Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems","Macromolecules","2011","44","7","1986","","10.1021/ma200018z","","","0.71075","MoKα","","","0.0247","","","","0.0701","","","","","","1.126","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501788","30.917","0.0008","10.5621","0.0003","12.0811","0.0003","90","","92.5986","0.0009","90","","3941.01","0.18","123.1","","123.1","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H28 Cl2 N2 Ti -","- C18 H28 Cl2 N2 Ti -","- C144 H224 Cl16 N16 Ti8 -","8","1","","Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan","Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems","Macromolecules","2011","44","7","1986","","10.1021/ma200018z","","","0.71075","MoKα","","","0.0283","","","","0.0748","","","","","","1.097","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501789","21.6705","0.0018","22.7273","0.0019","27.648","0.002","70.874","0.001","88.818","0.001","64.954","0.001","11544.1","1.6","85","2","85","2","","","","","","","","4","P -1","-P 1","2","","","","- C462 H376 O12 Si8 -","- C336 H232 O12 Si8 -","- C336 H232 O12 Si8 -","1","0.5","","Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M.","Crystalline Hybrid Polyphenylene Macromolecules from Octaalkynylsilsesquioxanes, Crystal Structures, and a Potential Route to 3-D Graphenes","Macromolecules","2011","44","9","3425","","10.1021/ma200081q","","","0.71073","MoKα","","0.0755","0.0566","","","0.1577","0.1655","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501790","32.6146","0.0019","32.6146","0.0019","41.178","0.005","90","","90","","90","","43802","6","85","2","85","2","","","","","","","","4","P 4/n :2","-P 4a","85","","","","- C447 H394 O12 Si8 -","- C447 H394 O12 Si8 -","- C1788 H1576 O48 Si32 -","4","0.5","","Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M.","Crystalline Hybrid Polyphenylene Macromolecules from Octaalkynylsilsesquioxanes, Crystal Structures, and a Potential Route to 3-D Graphenes","Macromolecules","2011","44","9","3425","","10.1021/ma200081q","","","0.71073","MoKα","","0.1385","0.1193","","","0.3056","0.3139","","","","","","1.971","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501791","6.446","0.002","5.578","0.0019","22.186","0.007","90","","101.943","0.019","90","","780.4","0.4","110","2","110","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H12 O4 -","- C7 H12 O4 -","- C28 H48 O16 -","4","1","","Darensbourg, Donald J.; Moncada, Adriana I.; Wei, Sheng-Hsuan","Aliphatic Polycarbonates Produced from the Coupling of Carbon Dioxide and Oxetanes and Their Depolymerization via Cyclic Carbonate Formation","Macromolecules","2011","44","8","2568","","10.1021/ma2002323","","","1.54178","CuKα","","0.1702","0.15","","","0.3127","0.3205","","","","","","1.214","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501792","17.268","0.009","18.138","0.01","11.499","0.005","90","","106.48","0.02","90","","3454","3","110","2","110","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C36 H36 Cl Cr N2 O6 -","- C36 H36 Cl Cr N2 O6 -","- C144 H144 Cl4 Cr4 N8 O24 -","4","1","","Darensbourg, Donald J.; Moncada, Adriana I.; Wei, Sheng-Hsuan","Aliphatic Polycarbonates Produced from the Coupling of Carbon Dioxide and Oxetanes and Their Depolymerization via Cyclic Carbonate Formation","Macromolecules","2011","44","8","2568","","10.1021/ma2002323","","","1.54184","CuKα","","0.2425","0.0839","","","0.1144","0.1654","","","","","","1.002","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501793","9.1472","0.0003","11.3899","0.0005","32.6773","0.001","90","","90","","90","","3404.5","0.2","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C26 H44 F6 O6 P2 Pd S2 -","- C26 H44 F6 O6 P2 Pd S2 -","- C104 H176 F24 O24 P8 Pd4 S8 -","4","1","","Stempfle, Florian; Quinzler, Dorothee; Heckler, Ilona; Mecking, Stefan","Long-Chain Linear C19and C23Monomers and Polycondensates from Unsaturated Fatty Acid Esters","Macromolecules","2011","44","11","4159","","10.1021/ma200627e","","","0.71073","MoKα","","0.029","0.0253","","","0.0601","0.0607","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""