# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-03T07:00:24+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 'ACS central science') AND volume = 4 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
"4515843","9.277","0.0003","9.4109","0.0004","15.355","0.0007","101.755","0.002","103.438","0.002","106.361","0.002","1197.89","0.09","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C22 H23 F3 Ir N O3 -","- C22 H23 F3 Ir N O3 -","- C44 H46 F6 Ir2 N2 O6 -","2","1","","Kim, Youyoung; Park, Yoonsu; Chang, Sukbok","Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.","ACS central science","2018","4","6","768","775","10.1021/acscentsci.8b00264","","","0.71073","MoKα","","0.0352","0.0264","","","0.0533","0.0554","","","","","","1.013","","","","has coordinates","225943","2020-10-21","18:00:00",""
"4515844","17.1548","0.0008","5.2806","0.0002","18.3203","0.0008","90","","97.2991","0.0019","90","","1646.14","0.12","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N2 O3 S -","- C18 H18 N2 O3 S -","- C72 H72 N8 O12 S4 -","4","1","","Kim, Youyoung; Park, Yoonsu; Chang, Sukbok","Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.","ACS central science","2018","4","6","768","775","10.1021/acscentsci.8b00264","","","0.71073","MoKα","","0.0693","0.0454","","","0.1096","0.123","","","","","","1.044","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515845","9.6211","0.0003","10.9933","0.0004","14.575","0.0004","81.373","0.002","79.858","0.002","67.962","0.002","1400.64","0.08","426","2","426","2","","","","","","","","7","P -1","-P 1","2","","","","- C29 H30 F3 Ir N2 O5 S -","- C29 H30 F3 Ir N2 O5 S -","- C58 H60 F6 Ir2 N4 O10 S2 -","2","1","","Kim, Youyoung; Park, Yoonsu; Chang, Sukbok","Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.","ACS central science","2018","4","6","768","775","10.1021/acscentsci.8b00264","","","0.71073","MoKα","","0.0263","0.0232","","","0.0574","0.0597","","","","","","1.122","","","","has coordinates","225945","2020-10-21","18:00:00",""
"4515846","18.636","0.003","18.636","0.003","8.2243","0.0015","90","","90","","90","","2856.3","0.8","298","2","298.15","","","","","","","","","5","P 4 21 2","P 4ab 2ab","90","","","","- C22 H18 Cd N4 O4 -","- C22 H18 Cd N4 O4 -","- C88 H72 Cd4 N16 O16 -","4","0.5","","Yang, Hui; Guo, Feng; Lama, Prem; Gao, Wen-Yang; Wu, Hui; Barbour, Leonard J.; Zhou, Wei; Zhang, Jian; Aguila, Briana; Ma, Shengqian","Visualizing Structural Transformation and Guest Binding in a Flexible Metal-Organic Framework under High Pressure and Room Temperature.","ACS central science","2018","4","9","1194","1200","10.1021/acscentsci.8b00378","","","0.71073","MoKα","","0.1009","0.08","","","0.1794","0.1935","","","","","","1.11","","","","has coordinates","225946","2020-10-21","18:00:00",""
"4515847","18.855","0.004","18.855","0.004","8.0473","0.0019","90","","90","","90","","2860.9","1.1","298","2","298.15","","","","","","","","","5","P 4 21 2","P 4ab 2ab","90","","","","- C22 H18 Cd N4 O4 -","- C22 H18 Cd N4 O4 -","- C88 H72 Cd4 N16 O16 -","4","0.5","","Yang, Hui; Guo, Feng; Lama, Prem; Gao, Wen-Yang; Wu, Hui; Barbour, Leonard J.; Zhou, Wei; Zhang, Jian; Aguila, Briana; Ma, Shengqian","Visualizing Structural Transformation and Guest Binding in a Flexible Metal-Organic Framework under High Pressure and Room Temperature.","ACS central science","2018","4","9","1194","1200","10.1021/acscentsci.8b00378","","","0.71073","MoKα","","0.0472","0.0428","","","0.104","0.1065","","","","","","1.032","","","","has coordinates","225947","2020-10-21","18:00:00",""
"4515848","16.85","0.004","16.855","0.004","7.7979","0.0018","90","","90","","90","","2214.7","0.9","298","2","298","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- C22 H18 Cd N4 O4 -","- C22 H18 Cd N4 O4 -","- C88 H72 Cd4 N16 O16 -","4","1","","Yang, Hui; Guo, Feng; Lama, Prem; Gao, Wen-Yang; Wu, Hui; Barbour, Leonard J.; Zhou, Wei; Zhang, Jian; Aguila, Briana; Ma, Shengqian","Visualizing Structural Transformation and Guest Binding in a Flexible Metal-Organic Framework under High Pressure and Room Temperature.","ACS central science","2018","4","9","1194","1200","10.1021/acscentsci.8b00378","","","0.71073","MoKα","","0.0919","0.0715","","","0.1171","0.1231","","","","","","1.161","","","","has coordinates","225948","2020-10-21","18:00:00",""
"4515849","18.6204","0.0014","18.6204","0.0014","8.2532","0.0006","90","","90","","90","","2861.5","0.4","298","2","298.15","","","","","","","","","5","P 4 21 2","P 4ab 2ab","90","","","","- C22 H18 Cd N4 O4 -","- C22 H18 Cd N4 O4 -","- C88 H72 Cd4 N16 O16 -","4","0.5","","Yang, Hui; Guo, Feng; Lama, Prem; Gao, Wen-Yang; Wu, Hui; Barbour, Leonard J.; Zhou, Wei; Zhang, Jian; Aguila, Briana; Ma, Shengqian","Visualizing Structural Transformation and Guest Binding in a Flexible Metal-Organic Framework under High Pressure and Room Temperature.","ACS central science","2018","4","9","1194","1200","10.1021/acscentsci.8b00378","","","0.71073","MoKα","","0.0957","0.0856","","","0.1842","0.1935","","","","","","1.195","","","","has coordinates","225949","2020-10-21","18:00:00",""
"4515850","12.026","0.006","12.302","0.006","14.145","0.007","72.461","0.008","79.742","0.008","64.354","0.008","1796","1.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H24 B2 Co F8 N10 -","- C25 H24 B2 Co F8 N10 -","- C50 H48 B4 Co2 F16 N20 -","2","1","","Chapovetsky, Alon; Welborn, Matthew; Luna, John M.; Haiges, Ralf; Miller, 3rd, Thomas F; Marinescu, Smaranda C.","Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO<sub>2</sub> Reduction.","ACS central science","2018","4","3","397","404","10.1021/acscentsci.7b00607","","","0.71073","MoKα","","0.1264","0.0868","","","0.2252","0.2609","","","","","","1.046","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4515851","10.1224","0.0007","11.5342","0.0008","12.3686","0.0008","84.499","0.005","89.722","0.005","77.529","0.005","1403.33","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","Alon091216","","","- C26 H28 B2 Co F8 N8 O -","- C26 H28 B2 Co F8 N8 O -","- C52 H56 B4 Co2 F16 N16 O2 -","2","1","","Chapovetsky, Alon; Welborn, Matthew; Luna, John M.; Haiges, Ralf; Miller, 3rd, Thomas F; Marinescu, Smaranda C.","Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO<sub>2</sub> Reduction.","ACS central science","2018","4","3","397","404","10.1021/acscentsci.7b00607","","","1.54178","CuKα","","0.0858","0.0698","","","0.1861","0.1986","","","","","","1.043","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4515852","10.09","0.005","11.516","0.005","12.743","0.006","83.756","0.006","87.48","0.006","77.894","0.006","1438.8","1.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Alon92116","","","- C24 H23 B2 Co F8 N9 -","- C24 H23 B2 Co F8 N9 -","- C48 H46 B4 Co2 F16 N18 -","2","1","","Chapovetsky, Alon; Welborn, Matthew; Luna, John M.; Haiges, Ralf; Miller, 3rd, Thomas F; Marinescu, Smaranda C.","Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO<sub>2</sub> Reduction.","ACS central science","2018","4","3","397","404","10.1021/acscentsci.7b00607","","","0.71073","MoKα","","0.0664","0.0563","","","0.1545","0.1636","","","","","","1.035","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4515853","11.1267","0.0014","11.9052","0.0015","12.2051","0.0016","106.688","0.008","101.505","0.008","100.107","0.008","1470.1","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","Alon082916","","","- C25 H30 B2 Co F8 N8 O3 -","- C25 H30 B2 Co F8 N8 O3 -","- C50 H60 B4 Co2 F16 N16 O6 -","2","1","","Chapovetsky, Alon; Welborn, Matthew; Luna, John M.; Haiges, Ralf; Miller, 3rd, Thomas F; Marinescu, Smaranda C.","Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO<sub>2</sub> Reduction.","ACS central science","2018","4","3","397","404","10.1021/acscentsci.7b00607","","","1.54178","CuKα","","0.202","0.0894","","","0.2097","0.2724","","","","","","1.005","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4516790","24.26","0.004","24.26","0.004","24.26","0.004","90","","90","","90","","14278","4","100","","100","","","","","","","","","6","I m -3 m","-I 4 2 3","229","","","","- C48 H72 N8 O44 Ti8 Zr2 -","- C48 H72 N8 O44 Ti8 Zr2 -","- C288 H432 N48 O264 Ti48 Zr12 -","6","0.0625","","Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai","[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.","ACS central science","2018","4","1","105","111","10.1021/acscentsci.7b00497","","","0.71073","MoKα","","0.0219","0.0187","","","0.0519","0.0535","","","","","","1.141","","","","has coordinates,has disorder","239542","2020-10-21","18:00:00",""
"4516791","12.064","0.003","13.543","0.003","13.806","0.003","104.331","0.003","109.519","0.003","110.62","0.003","1811.3","0.7","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C48 H80 O44 Ti8 Zr2 -","- C48 H80 O44 Ti8 Zr2 -","- C48 H80 O44 Ti8 Zr2 -","1","0.5","","Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai","[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.","ACS central science","2018","4","1","105","111","10.1021/acscentsci.7b00497","","","0.71073","MoKα","","0.0667","0.0425","","","0.0888","0.0998","","","","","","1.033","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516792","14.896","0.004","24.07","0.006","15.304","0.004","90","","91.287","0.004","90","","5486","2","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C112 H80 O44 Ti8 Zr2 -","- C112 H80 O44 Ti8 Zr2 -","- C224 H160 O88 Ti16 Zr4 -","2","0.5","","Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai","[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.","ACS central science","2018","4","1","105","111","10.1021/acscentsci.7b00497","","","0.71073","MoKα","","0.0773","0.0475","","","0.0987","0.1108","","","","","","1.025","","","","has coordinates","268283","2021-08-30","06:31:23",""
"4516793","32.89","0.007","32.89","0.007","73.485","0.015","90","","90","","120","","68843","3","100","2","100","","","","","","","","","6","R -3 c :H","-R 3 2""c","167","","","","- C134 H126 N2 O46 Ti8 Zr2 -","- C134 H126 N2 O46 Ti8 Zr2 -","- C2412 H2268 N36 O828 Ti144 Zr36 -","18","0.5","","Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai","[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.","ACS central science","2018","4","1","105","111","10.1021/acscentsci.7b00497","","","0.71073","MoKα","","0.129","0.0587","","","0.1409","0.1827","","","","","","1.006","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516794","15.818","0.012","35.48","0.03","18.356","0.014","90","","108.901","0.012","90","","9746","13","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C176 H208 O44 Ti8 Zr2 -","- C176 H208 O44 Ti8 Zr2 -","- C352 H416 O88 Ti16 Zr4 -","2","1","","Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai","[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.","ACS central science","2018","4","1","105","111","10.1021/acscentsci.7b00497","","","0.71073","MoKα","","0.3539","0.1501","","","0.335","0.4523","","","","","","0.968","","","","has coordinates","239542","2020-10-21","18:00:00",""