# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-18T13:35:55+01:00
# 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 'Industrial & Engineering Chemistry Research') 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
"1501655","8.8542","0.0008","8.1328","0.0007","10.5772","0.0009","90","","106.403","0.001","90","","730.66","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C5 H13 N3 O2 -","- C5 H13 N3 O2 -","- C20 H52 N12 O8 -","4","1","","Harper, Naomi D.; Nizio, Katie D.; Hendsbee, Arthur D.; Masuda, Jason D.; Robertson, Katherine N.; Murphy, Luke J.; Johnson, Michel B.; Pye, Cory C.; Clyburne, Jason A. C.","Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent§","Industrial & Engineering Chemistry Research","2011","50","5","2822","","10.1021/ie101734h","","","0.71073","MoKα","","0.0673","0.0471","","","0.0992","0.1089","","","","","","1.128","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1507648","12.7992","0.0004","13.6438","0.0003","14.6775","0.0006","90","","107.472","0.0014","90","","2444.87","0.14","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H19 B N6 O -","- C31 H19 B N6 O -","- C124 H76 B4 N24 O4 -","4","1","","Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.","One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude","Industrial & Engineering Chemistry Research","2012","51","18","6290","","10.1021/ie202998f","","","0.71073","MoKα","","0.1528","0.0567","","","0.129","0.1722","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507649","12.7554","0.0006","13.8025","0.0005","16.3892","0.0008","90","","91.924","0.002","90","","2883.8","0.2","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H25 B N6 O -","- C37 H25 B N6 O -","- C148 H100 B4 N24 O4 -","4","1","","Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.","One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude","Industrial & Engineering Chemistry Research","2012","51","18","6290","","10.1021/ie202998f","","","0.71073","MoKα","","0.1794","0.0619","","","0.1316","0.1788","","","","","","0.991","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507650","8.428","0.0003","11.2988","0.0007","14.0713","0.0009","77.85","0.003","80.886","0.004","77.164","0.003","1268.42","0.12","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","","","- C32 H21 B N6 O -","- C32 H21 B N6 O -","- C64 H42 B2 N12 O2 -","2","1","","Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.","One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude","Industrial & Engineering Chemistry Research","2012","51","18","6290","","10.1021/ie202998f","","","0.71073","MoKα","","0.1639","0.0598","","","0.1262","0.1677","","","","","","0.975","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507651","12.3006","0.0004","13.8287","0.0007","17.4739","0.0007","90","","90.754","0.002","90","","2972.1","0.2","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H27 B N6 O -","- C38 H27 B N6 O -","- C152 H108 B4 N24 O4 -","4","1","","Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.","One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude","Industrial & Engineering Chemistry Research","2012","51","18","6290","","10.1021/ie202998f","","","0.71073","MoKα","","0.1557","0.0735","","","0.1759","0.2322","","","","","","1.023","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507652","14.1588","0.0004","7.1036","0.0002","13.577","0.0004","90","","90","","90","","1365.55","0.07","100","2","100","2","","","","","","","","4","P b a m","-P 2 2ab","55","","","","- C5 H9 N3 O2 -","- C5 H9 N3 O2 -","- C40 H72 N24 O16 -","8","1","","Kang, Sung Ok; Vukovic, Sinisa; Custelcean, Radu; Hay, Benjamin P.","Cyclic Imide Dioximes: Formation and Hydrolytic Stability","Industrial & Engineering Chemistry Research","2012","51","19","6619","","10.1021/ie300492z","","","1.54178","CuKα","","0.0426","0.0402","","","0.1122","0.1135","","","","","","1.163","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507653","12.2405","0.0016","14.1448","0.0019","4.6082","0.0006","90","","90","","90","","797.86","0.18","173","2","173","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C8 H7 N3 O2 -","- C8 H7 N3 O2 -","- C32 H28 N12 O8 -","4","0.5","","Kang, Sung Ok; Vukovic, Sinisa; Custelcean, Radu; Hay, Benjamin P.","Cyclic Imide Dioximes: Formation and Hydrolytic Stability","Industrial & Engineering Chemistry Research","2012","51","19","6619","","10.1021/ie300492z","","","0.71073","MoKα","","0.0517","0.0466","","","0.1186","0.1229","","","","","","1.109","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1508509","11.8398","0.0012","12.029","0.0012","14.8387","0.0015","75.089","0.002","82.148","0.002","89.399","0.002","2022.4","0.4","173","2","173","2","","","","","","","","4","P -1","-P 1","2","Cyanex-301","","","- C16 H35 P S2 -","- C16 H35 P S2 -","- C64 H140 P4 S8 -","4","2","","Marc, Philippe; Custelcean, Radu; Groenewold, Gary S.; Klaehn, John R.; Peterman, Dean R.; Delmau, Lætitia H.","Degradation of CYANEX 301 in Contact with Nitric Acid Media","Industrial & Engineering Chemistry Research","2012","51","40","13238","","10.1021/ie300757r","","","0.71073","MoKα","","0.0799","0.0552","","","0.1364","0.1536","","","","","","0.995","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508510","8.3942","0.0008","9.6626","0.001","26.242","0.003","90","","90.562","0.002","90","","2128.4","0.4","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H38 N P S2 -","- C16 H38 N P S2 -","- C64 H152 N4 P4 S8 -","4","0.5","","Marc, Philippe; Custelcean, Radu; Groenewold, Gary S.; Klaehn, John R.; Peterman, Dean R.; Delmau, Lætitia H.","Degradation of CYANEX 301 in Contact with Nitric Acid Media","Industrial & Engineering Chemistry Research","2012","51","40","13238","","10.1021/ie300757r","","","0.71073","MoKα","","0.0862","0.0548","","","0.1224","0.1322","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508511","23.8827","0.0019","11.9249","0.001","21.0028","0.0017","90","","114.789","0.001","90","","5430.4","0.8","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H72 N4 O23 Zn6 -","- C36 H64 N4 O23 Zn6 -","- C144 H256 N16 O92 Zn24 -","4","0.5","","Shahid, Muhammad; Hamid, Mazhar; Tahir, Asif A.; Mazhar, Muhammad; Malik, Mohammad A.; Helliwell, Madeleine","Nanostructured ZnO Thin Films for Optical, Electrical, and Photoelectrochemical Applications from a New Zn Complex","Industrial & Engineering Chemistry Research","2012","51","50","16361","","10.1021/ie302398m","","","0.71073","MoKα","","0.0427","0.0318","","","0.074","0.0779","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514169","9.2111","0.0007","9.985","0.0008","10.545","0.0008","95.976","0.001","90.822","0.001","105.171","0.001","930.09","0.12","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H19 O7 P -","- C20 H19 O7 P -","- C40 H38 O14 P2 -","2","1","","Morel, Flavien L.; Ranocchiari, Marco; van Bokhoven, Jeroen A.","Synthesis and Characterization of Phosphine-Functionalized Metal–Organic Frameworks Based on MOF-5 and MIL-101 Topologies","Industrial & Engineering Chemistry Research","2014","53","22","9120","","10.1021/ie403549v","","","0.71073","MoKα","","0.0536","0.039","","","0.0921","0.0981","","","","","","0.988","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1518933","14.344","0.003","10.452","0.002","12.188","0.002","90","","114.49","0.03","90","","1662.9","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 Na O4 -","- C8 H7 Na O4 -","- C64 H56 Na8 O32 -","8","2","","Zhang, Xia; Yin, Qiuxiang; Du, Wei; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hou, Baohong; Hao, Hongxun","Phase Transformation between Anhydrate and Monohydrate of Sodium Dehydroacetate","Industrial & Engineering Chemistry Research","2015","54","13","3438","","10.1021/ie504873p","","","0.71073","MoKα","","0.1854","0.1019","","","0.274","0.3301","","","","","","1.005","","","","has coordinates","183088","2020-10-21","18:00:00",""
"1518934","8.7495","0.0017","9.901","0.002","11.93","0.002","78.31","0.03","73.72","0.03","77.59","0.03","957.6","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 Na O5 -","- C8 H9 Na O5 -","- C32 H36 Na4 O20 -","4","2","","Zhang, Xia; Yin, Qiuxiang; Du, Wei; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hou, Baohong; Hao, Hongxun","Phase Transformation between Anhydrate and Monohydrate of Sodium Dehydroacetate","Industrial & Engineering Chemistry Research","2015","54","13","3438","","10.1021/ie504873p","","","0.71073","MoKα","","0.0955","0.063","","","0.189","0.2111","","","","","","1.016","","","","has coordinates","183088","2020-10-21","18:00:00",""
"1540735","10.2721","0.0015","12.99","0.0019","9.383","0.0014","90","","90","","90","","1252","0.3","296","2","296.15","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C56 H48 N8 O16 -","4","1","","Piechowicz, Marek; Abney, Carter W.; Zhou, Xin; Thacker, Nathan C.; Li, Zhong; Lin, Wenbin","Design, Synthesis, and Characterization of a Bifunctional Chelator with Ultrahigh Capacity for Uranium Uptake from Seawater Simulant","Industrial & Engineering Chemistry Research","2016","55","15","4170","","10.1021/acs.iecr.5b03304","","","0.41328","","","0.1045","0.0602","","","0.126","0.1437","","","","","","1.015","","","","has coordinates","301779","2025-08-18","16:06:43",""
"1548808","15.9714","0.0003","18.4729","0.0004","11.1685","0.0002","90","","92.514","0.002","90","","3291.96","0.11","93","","93","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,2'-bis[diethylaminomethyl] -6,6'-thiobis[4-t-butylphenol]","","- C34 H56 N2 O2 S -","- C34 H56 N2 O2 S -","- C136 H224 N8 O8 S4 -","4","1","","Yamada, Manabu; Rajiv Gandhi, Muniyappan; Kaneta, Yu; Kimura, Nozomi; Katagiri, Hiroshi","Thiodiphenol-Based n-Dialkylamino Extractants for Selective Platinum Group Metal Separation from Automotive Catalysts","Industrial & Engineering Chemistry Research","2018","","","","","10.1021/acs.iecr.7b05009","","","0.71073","MoKα","","0.0562","0.0476","","","0.1125","0.1182","","","","","","1.032","","","","has coordinates,has disorder","301779","2025-08-18","16:06:55",""
"1557222","5.6674","0.0005","10.9072","0.0012","14.5876","0.0011","90","","93.491","0.007","90","","900.07","0.14","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H12 Cu N2 O4 -","- C20 H12 Cu N2 O4 -","- C40 H24 Cu2 N4 O8 -","2","0.5","","He, Tengjiao; Xiao, Yonghou; Zhao, Qidong; Zhou, Mengxue; He, Gaohong","Ultramicroporous Metal‒Organic Framework Qc-5-Cu for Highly Selective Adsorption of CO2 from C2H4 Stream","Industrial & Engineering Chemistry Research","2020","","","","","10.1021/acs.iecr.9b05665","powder diffraction","neutron","2.0774","","","","","","","","","0.09172","","1","","","","","","","has coordinates","247846","2020-10-21","18:00:00",""
"1558901","21.966","0.003","21.966","0.003","21.966","0.003","90","","90","","90","","10599","3","110","2","110","2","","","","","","","","5","P -4 3 n","P -4n 2 3","218","","","","- C48 H20 Fe6 N6 O32 -","- C48 H19.98 Fe6 N6 O32 -","- C192 H79.92 Fe24 N24 O128 -","4","0.166667","","Gopalsamy, Karuppasamy; Babarao, Ravichandar","Heterometallic Metal Organic Frameworks for Air Separation: A Computational Study","Industrial & Engineering Chemistry Research","2020","59","35","15718","15731","10.1021/acs.iecr.0c02449","","","0.71073","MoKα","","0.0381","0.0332","","","0.0837","0.0856","","","","","","1","","","","has coordinates","257105","2020-10-21","18:00:00",""
"1559355","21.4965","0.0013","8.105","0.0004","24.4598","0.0014","90","","107.47","0.002","90","","4065","0.4","100","2","99.69","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C30 H32 N16 O20 S2 -","- C30 H32 N16 O20 S2 -","- C120 H128 N64 O80 S8 -","4","0.5","","Paul, Suparna; Das, Riyanka; Seth, Madhupa; Hirani, Harish; Murmu, Naresh Chandra; Banerjee, Priyabrata","A Urea-Functionalized Chemoreceptor for Expeditious Chromogenic Recognition of Toxic Industrial Pollutants Cu2+ and CN‒ from Real Water Sources and Biofluids: Diagnosis of Wilson’s disease from Human Urine","Industrial & Engineering Chemistry Research","2020","","","","","10.1021/acs.iecr.0c02695","","","0.71073","MoKα","","0.0709","0.0535","","","0.1249","0.1394","","","","","","1.029","","","","has coordinates,has disorder","258387","2020-10-21","18:00:00",""
"1559917","15.8859","0.0003","18.0676","0.0003","29.0581","0.0005","90","","90","","90","","8340.3","0.3","133","2","133","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C46 H54 N4 O4 -","- C46 H54 N4 O4 -","- C368 H432 N32 O32 -","8","1","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.084","0.0657","","","0.1375","0.1483","","","","","","1.118","","","","has coordinates","301780","2025-08-18","21:43:42",""
"1559918","29.7268","0.0014","8.238","0.0005","14.9613","0.0008","90","","96.354","0.003","90","","3641.4","0.3","133","2","133","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H42 N4 O6 -","- C42 H42 N4 O6 -","- C168 H168 N16 O24 -","4","0.5","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.11","0.0816","","","0.1521","0.165","","","","","","1.201","","","","has coordinates","301780","2025-08-18","21:43:42",""
"1559919","19.0748","0.0003","24.0435","0.0005","10.5241","0.0002","90","","100.108","0.001","90","","4751.7","0.15","133","2","133","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C65 H46 N4 O -","- C65 H46 N4 O -","- C260 H184 N16 O4 -","4","1","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.0993","0.0732","","","0.1659","0.1822","","","","","","1.072","","","","has coordinates","301780","2025-08-18","21:43:42",""
"1559920","13.3675","0.0002","17.592","0.0003","23.6397","0.0003","90","","103.771","0.001","90","","5399.34","0.14","133","2","133","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C114 H103 Cl8 Hg4 N11 O -","- C114 H103 Cl8 Hg4 N11 O -","- C228 H206 Cl16 Hg8 N22 O2 -","2","0.5","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.065","0.0523","","","0.1275","0.1368","","","","","","1.028","","","","has coordinates,has disorder","260400","2021-01-03","22:55:13",""
"1559921","14.1838","0.0004","16.5506","0.0005","18.2325","0.0005","90","","107.324","0.001","90","","4085.9","0.2","133","2","133","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C42 H38 Cl4 Hg2 N4 -","- C42 H38 Cl4 Hg2 N4 -","- C168 H152 Cl16 Hg8 N16 -","4","0.5","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.0528","0.0412","","","0.0853","0.0914","","","","","","1.173","","","","has coordinates","260400","2021-01-03","22:55:13",""
"1559922","24.931","0.0005","17.1047","0.0003","19.0875","0.0004","90","","118.802","0.001","90","","7132.7","0.3","133","2","133","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C68 H50 Cl8 Hg3 N6 -","- C68 H50 Cl8 Hg3 N6 -","- C272 H200 Cl32 Hg12 N24 -","4","0.5","","Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde","Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes","Industrial & Engineering Chemistry Research","2020","59","52","22398","22412","10.1021/acs.iecr.0c05087","","","0.71073","MoKα","","0.0506","0.0393","","","0.081","0.0861","","","","","","1.069","","","","has coordinates","260400","2021-01-03","22:55:13",""
"1564265","11.715","0.005","15.058","0.005","18.88","0.005","109.118","0.005","91.669","0.005","98.481","0.005","3101.7","1.9","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C60 H46 Eu2 N4 O17 -","- C60 H42 Eu2 N4 O17 -","- C120 H84 Eu4 N8 O34 -","2","1","","Zhou, Ting; Liu, Shuang; Wang, Song; Mi, Shengyong; Gao, Pan; Guo, Xianmin; Su, Qijin; Guo, Huadong","Dual-Function Lanthanide‒Organic Frameworks Based on a Zwitterionic Ligand as a Ratiometric Thermometer and a Selective Sensor for Nitroaromatic Explosives","Industrial & Engineering Chemistry Research","2021","","","","","10.1021/acs.iecr.1c01963","","","0.71069","MoKα","","0.1099","0.0545","","","0.1394","0.1542","","","","","","0.949","","","","has coordinates","267828","2021-07-30","22:56:43",""