# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'P Deplano' 'Manuel Almeida' 'Flavia Artizzu' 'Giuseppe Bruno' 'Joao Dias' 'M. Laura Mercuri' 'Luca Pilia' 'Xavi Ribas' 'Concepcio Rovira' 'Angela Serpe' _publ_contact_author_name 'Paola Deplano' _publ_contact_author_email DEPLANO@UNICA.IT _publ_section_title ; Innocence and Noninnocence of the ligands in bis(pyrazine-2,3-dithiolate and -diselonate) d8-metal complexes. A theoretical and experimental study for the Cu(III), Au(III) and Ni(II) cases ; # Attachment 'AHAROQ.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_AHAROQ _database_code_depnum_ccdc_archive 'CCDC 194224' #TrackingRef 'AHAROQ.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 4.0446(2) _cell_length_b 15.7964(9) _cell_length_c 11.6721(6) _cell_angle_alpha 90 _cell_angle_beta 91.563(3) _cell_angle_gamma 90 _cell_volume 745.454 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.0000 0.5000 0.5000 Se1 Se 0.28447(10) 0.51749(3) 0.67157(3) Se2 Se -0.00666(10) 0.35500(2) 0.51859(4) Na1 Na 0.5000 0.5000 1.0000 O1 O 0.1052(11) 0.4129(3) 1.0893(3) H1 H 0.147(16) 0.368(4) 1.104(6) H2 H 0.067(15) 0.434(4) 1.155(6) N1 N 0.4696(9) 0.3950(2) 0.8305(3) N2 N 0.2825(9) 0.2572(2) 0.6906(3) C1 C 0.3326(9) 0.4056(3) 0.7273(3) C2 C 0.2258(9) 0.3371(3) 0.6585(3) C3 C 0.4358(12) 0.2476(3) 0.7933(4) H3 H 0.4861 0.1925 0.8186 C4 C 0.5216(12) 0.3138(3) 0.8624(4) H4 H 0.6203 0.3027 0.9347 Se1B Se -0.28447(10) 0.48251(3) 0.32843(3) Se2B Se 0.00666(10) 0.64500(2) 0.48141(4) O1 O 1.1052(11) 0.4129(3) 1.0893(3) O1B O -0.1052(11) 0.5871(3) 0.9107(3) O1B O 0.8948(11) 0.5871(3) 0.9107(3) N1B N 0.5304(9) 0.6050(2) 1.1695(3) Na1 Na -0.5000 0.5000 1.0000 C2B C -0.2258(9) 0.6629(3) 0.3415(3) C1B C -0.3326(9) 0.5944(3) 0.2727(3) N2B N -0.2825(9) 0.7428(2) 0.3094(3) N1B N -0.4696(9) 0.6050(2) 0.1695(3) C3B C -0.4358(12) 0.7524(3) 0.2067(4) Na1 Na -0.5000 0.5000 0.0000 C4B C -0.5216(12) 0.6862(3) 0.1376(4) H3B H -0.4861 0.8075 0.1814 H4B H -0.6203 0.6973 0.0653 H1B H -0.147(16) 0.632(4) 0.896(6) H2B H -0.067(15) 0.566(4) 0.845(6) #END # Attachment 'AWOFOH.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_AWOFOH _database_code_depnum_ccdc_archive 'CCDC 215903' #TrackingRef 'AWOFOH.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2-z _cell_length_a 8.0852(2) _cell_length_b 15.3528(5) _cell_length_c 12.8314(4) _cell_angle_alpha 90 _cell_angle_beta 90.232(2) _cell_angle_gamma 90 _cell_volume 1592.75 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Li1 Li -0.2599(12) 0.9677(6) 0.0902(7) Cu1 Cu -0.5000 1.0000 0.5000 Se1 Se -0.36988(7) 0.96748(3) 0.34585(4) Se2 Se -0.50424(7) 1.14754(3) 0.46537(4) N1 N -0.2853(6) 1.0802(3) 0.1861(3) N2 N -0.3723(6) 1.2317(3) 0.2938(3) C1 C -0.3499(6) 1.0776(3) 0.2819(4) C2 C -0.3983(6) 1.1535(3) 0.3353(4) C3 C -0.2621(8) 1.1605(4) 0.1457(4) H1 H -0.2158 1.1656 0.0789 C4 C -0.3036(8) 1.2345(4) 0.1983(4) H2 H -0.2837 1.2889 0.1672 O1 O -0.0674(5) 0.9013(3) 0.1396(3) H5 H -0.089(9) 0.850(2) 0.157(6) H6 H -0.034(11) 0.928(6) 0.194(5) O2 O -0.2243(5) 1.0171(3) -0.0485(3) H7 H -0.221(11) 0.977(4) -0.095(5) H8 H -0.140(5) 1.045(4) -0.068(5) O3 O -0.4543(6) 0.8996(3) 0.0732(4) H9 H -0.544(6) 0.926(5) 0.062(7) H10 H -0.468(10) 0.855(3) 0.111(5) Se1B Se -0.63012(7) 1.03252(3) 0.65415(4) C1B C -0.6501(6) 0.9224(3) 0.7181(4) N1B N -0.7147(6) 0.9198(3) 0.8139(3) Li1B Li -0.7401(12) 1.0323(6) 0.9098(7) O1B O -0.9326(5) 1.0987(3) 0.8604(3) H5B H -0.911(9) 1.150(2) 0.843(6) H6B H -0.966(11) 1.072(6) 0.806(5) O2B O -0.7757(5) 0.9829(3) 1.0485(3) H7B H -0.779(11) 1.023(4) 1.095(5) H8B H -0.860(5) 0.955(4) 1.068(5) O3B O -0.5457(6) 1.1004(3) 0.9268(4) H9B H -0.456(6) 1.074(5) 0.938(7) H10B H -0.532(10) 1.145(3) 0.889(5) C3B C -0.7379(8) 0.8395(4) 0.8543(4) H1B H -0.7842 0.8344 0.9211 C4B C -0.6964(8) 0.7655(4) 0.8017(4) N2B N -0.6277(6) 0.7683(3) 0.7062(3) C2B C -0.6017(6) 0.8465(3) 0.6647(4) Se2B Se -0.49576(7) 0.85246(3) 0.53463(4) H2B H -0.7163 0.7111 0.8328 Cu2 Cu 0.0000 1.0000 0.5000 Se3 Se 0.14252(7) 0.98531(3) 0.34632(4) Se4 Se -0.01819(7) 1.14924(3) 0.48268(4) N3 N 0.2093(6) 1.1129(3) 0.1994(3) N4 N 0.0857(6) 1.2513(3) 0.3174(4) C5 C 0.1437(6) 1.1004(3) 0.2930(4) C6 C 0.0803(6) 1.1695(3) 0.3525(4) C7 C 0.2151(8) 1.1962(4) 0.1654(5) H3 H 0.2623 1.2080 0.1001 C8 C 0.1544(8) 1.2637(4) 0.2231(5) H4 H 0.1607 1.3206 0.1962 Se3B Se -0.14252(7) 1.01469(3) 0.65368(4) C5B C -0.1437(6) 0.8996(3) 0.7070(4) N3B N -0.2093(6) 0.8871(3) 0.8006(3) C7B C -0.2151(8) 0.8038(4) 0.8346(5) H3B H -0.2623 0.7920 0.8999 C8B C -0.1544(8) 0.7363(4) 0.7769(5) N4B N -0.0857(6) 0.7487(3) 0.6826(4) C6B C -0.0803(6) 0.8305(3) 0.6475(4) Se4B Se 0.01819(7) 0.85076(3) 0.51732(4) H4B H -0.1607 0.6794 0.8038 #END # Attachment 'AWOFUN.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_AWOFUN _database_code_depnum_ccdc_archive 'CCDC 215904' #TrackingRef 'AWOFUN.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 18.2338(5) _cell_length_b 9.8625(3) _cell_length_c 17.5144(4) _cell_angle_alpha 90 _cell_angle_beta 106.932(1) _cell_angle_gamma 90 _cell_volume 3013.1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.5000 0.0000 0.5000 Se1 Se 0.44850(3) -0.21446(5) 0.47308(3) Se2 Se 0.56639(3) -0.05486(5) 0.62946(2) N1 N 0.4600(2) -0.4271(4) 0.5793(2) N2 N 0.5558(2) -0.2905(4) 0.7114(2) C1 C 0.4838(2) -0.3009(5) 0.5739(2) C2 C 0.5321(2) -0.2330(4) 0.6391(2) C3 C 0.5306(3) -0.4171(6) 0.7153(3) H1 H 0.5458 -0.4620 0.7648 C4 C 0.4839(3) -0.4846(5) 0.6512(4) H2 H 0.4683 -0.5736 0.6580 Se1B Se 0.55150(3) 0.21446(5) 0.52692(3) C1B C 0.5162(2) 0.3009(5) 0.4261(2) N1B N 0.5400(2) 0.4271(4) 0.4207(2) C4B C 0.5161(3) 0.4846(5) 0.3488(4) C3B C 0.4694(3) 0.4171(6) 0.2847(3) N2B N 0.4442(2) 0.2905(4) 0.2886(2) C2B C 0.4679(2) 0.2330(4) 0.3609(2) Se2B Se 0.43361(3) 0.05486(5) 0.37054(2) H1B H 0.4542 0.4620 0.2352 H2B H 0.5317 0.5736 0.3420 Cu2 Cu 0.0000 0.0000 0.5000 Se3 Se 0.04093(3) 0.21802(4) 0.53659(3) Se4 Se 0.08568(3) -0.09045(4) 0.61191(3) N3 N 0.1688(2) 0.2997(4) 0.6574(2) N4 N 0.2088(2) 0.0373(4) 0.7189(2) C5 C 0.1282(2) 0.1911(4) 0.6261(2) C6 C 0.1478(2) 0.0609(4) 0.6568(2) C7 C 0.2509(3) 0.1467(6) 0.7489(3) H3 H 0.2956 0.1351 0.7917 C8 C 0.2313(3) 0.2744(6) 0.7199(3) H4 H 0.2625 0.3475 0.7442 Se3B Se -0.04093(3) -0.21802(4) 0.46341(3) C5B C -0.1282(2) -0.1911(4) 0.3739(2) N3B N -0.1688(2) -0.2997(4) 0.3426(2) C8B C -0.2313(3) -0.2744(6) 0.2801(3) C7B C -0.2509(3) -0.1467(6) 0.2511(3) N4B N -0.2088(2) -0.0373(4) 0.2811(2) C6B C -0.1478(2) -0.0609(4) 0.3432(2) Se4B Se -0.08568(3) 0.09045(4) 0.38809(3) H3B H -0.2956 -0.1351 0.2083 H4B H -0.2625 -0.3475 0.2558 N5 N 0.79227(17) 0.0793(3) 0.02560(17) C9 C 0.7771(2) 0.1984(4) 0.0743(2) H5 H 0.7234 0.2255 0.0523 H6 H 0.7840 0.1671 0.1291 C10 C 0.8266(2) 0.3219(4) 0.0775(2) H7 H 0.8216 0.3535 0.0232 H8 H 0.8804 0.2984 0.1028 C11 C 0.8023(3) 0.4351(5) 0.1251(3) H9 H 0.7479 0.4554 0.1009 H10 H 0.8089 0.4038 0.1798 C12 C 0.8490(3) 0.5632(5) 0.1273(3) H11 H 0.8321 0.6323 0.1579 H12 H 0.8418 0.5955 0.0733 H13 H 0.9028 0.5438 0.1522 C13 C 0.8733(2) 0.0248(4) 0.0603(2) H14 H 0.8810 -0.0481 0.0254 H15 H 0.9093 0.0976 0.0584 C14 C 0.8943(3) -0.0292(4) 0.1447(2) H16 H 0.8904 0.0440 0.1812 H17 H 0.8581 -0.1006 0.1484 C15 C 0.7324(2) -0.0273(4) 0.0265(2) H18 H 0.7407 -0.0573 0.0817 H19 H 0.6817 0.0156 0.0090 C16 C 0.7311(2) -0.1510(4) -0.0247(2) H20 H 0.7828 -0.1895 -0.0120 H21 H 0.7157 -0.1243 -0.0811 C17 C 0.6763(3) -0.2575(4) -0.0115(3) H22 H 0.6253 -0.2172 -0.0210 H23 H 0.6936 -0.2879 0.0441 C18 C 0.6710(3) -0.3784(5) -0.0661(3) H24 H 0.6354 -0.4441 -0.0559 H25 H 0.7212 -0.4197 -0.0561 H26 H 0.6530 -0.3489 -0.1213 C19 C 0.7878(2) 0.1210(4) -0.0593(2) H27 H 0.8300 0.1838 -0.0572 H28 H 0.7956 0.0402 -0.0885 C20 C 0.7139(3) 0.1874(4) -0.1057(2) H29 H 0.7097 0.2771 -0.0833 H30 H 0.6703 0.1324 -0.1019 C21 C 0.7124(3) 0.2013(5) -0.1933(3) H31 H 0.7604 0.2429 -0.1957 H32 H 0.7091 0.1108 -0.2171 C22 C 0.6468(4) 0.2848(5) -0.2410(3) H33 H 0.6486 0.2904 -0.2957 H34 H 0.6503 0.3753 -0.2185 H35 H 0.5990 0.2431 -0.2399 C23 C 0.9742(3) -0.0851(6) 0.1692(3) H36 H 0.9796 -0.1430 0.1257 H37 H 1.0095 -0.0087 0.1735 C24 C 0.9994(4) -0.1610(7) 0.2410(4) H38 H 1.0519 -0.1899 0.2489 H39 H 0.9668 -0.2399 0.2375 H40 H 0.9966 -0.1049 0.2856 C25? C 0.9742(3) -0.0851(6) 0.1692(3) H41? H 0.9852 -0.1010 0.2267 H42? H 0.9688 -0.1754 0.1448 C26? C 1.0345(10) -0.0425(16) 0.1617(9) H43? H 1.0752 -0.1065 0.1850 H44? H 1.0464 0.0442 0.1886 H45? H 1.0297 -0.0312 0.1054 #END # Attachment 'AWOGAU.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_AWOGAU _database_code_depnum_ccdc_archive 'CCDC 215905' #TrackingRef 'AWOGAU.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 3.8400(2) _cell_length_b 15.4075(7) _cell_length_c 11.5400(9) _cell_angle_alpha 90 _cell_angle_beta 92.600(4) _cell_angle_gamma 90 _cell_volume 682.059 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.0000 -0.5000 0.5000 Na1 Na -0.5000 -0.5000 0.0000 S1 S -0.2779(3) -0.51343(8) 0.33190(10) S2 S 0.0176(3) -0.35880(7) 0.48543(10) O1 O 0.0506(9) -0.5842(3) 0.0897(3) H1 H -0.106(16) -0.3597(17) -0.085(7) H2 H -0.02(3) -0.456(7) -0.144(9) N1 N -0.4498(9) -0.3935(3) 0.1741(3) N2 N -0.2463(9) -0.2562(3) 0.3211(3) C1 C -0.3113(10) -0.4071(3) 0.2813(4) C2 C -0.1989(11) -0.3378(3) 0.3534(4) C3 C -0.3994(12) -0.2431(3) 0.2144(5) H3 H -0.4430 -0.1860 0.1892 C4 C -0.4928(12) -0.3107(3) 0.1422(4) H4 H -0.5903 -0.2984 0.0678 Na1 Na 0.5000 -0.5000 0.0000 O1B O -0.0506(9) -0.4158(3) -0.0897(3) O1B O -1.0506(9) -0.4158(3) -0.0897(3) O1 O -0.9494(9) -0.5842(3) 0.0897(3) S1B S 0.2779(3) -0.48657(8) 0.66810(10) S2B S -0.0176(3) -0.64120(7) 0.51457(10) C2B C 0.1989(11) -0.6622(3) 0.6466(4) N2B N 0.2463(9) -0.7438(3) 0.6789(3) C3B C 0.3994(12) -0.7569(3) 0.7856(5) H3B H 0.4430 -0.8140 0.8108 C4B C 0.4928(12) -0.6893(3) 0.8578(4) N1B N 0.4498(9) -0.6065(3) 0.8259(3) Na1 Na 0.5000 -0.5000 1.0000 C1B C 0.3113(10) -0.5929(3) 0.7187(4) H4B H 0.5903 -0.7016 0.9322 N1B N -0.5502(9) -0.6065(3) -0.1741(3) H1B H 0.106(16) -0.6403(17) 0.085(7) H2B H 0.02(3) -0.544(7) 0.144(9) H1 H -1.106(16) -0.3597(17) -0.085(7) H2 H -1.02(3) -0.456(7) -0.144(9) H1B H -0.894(16) -0.6403(17) 0.085(7) H2B H -0.98(3) -0.544(7) 0.144(9) #END # Attachment 'AWOGEY.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_AWOGEY _database_code_depnum_ccdc_archive 'CCDC 215906' #TrackingRef 'AWOGEY.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.315(4) _cell_length_b 18.816(6) _cell_length_c 17.086(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.57(2) _cell_angle_gamma 90.00 _cell_volume 2985.16 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.30136(7) 0.60458(4) 0.30626(4) S1 S 0.3957(2) 0.60654(10) 0.19387(11) S2 S 0.25859(17) 0.49087(9) 0.29818(9) S3 S 0.17402(19) 0.60925(9) 0.40744(10) S4 S 0.3793(2) 0.71300(10) 0.32419(11) N1 N 0.4257(7) 0.5035(4) 0.0925(4) N2 N 0.2952(7) 0.4015(3) 0.1815(4) N3 N 0.1133(7) 0.7192(4) 0.4943(3) N4 N 0.2883(8) 0.8128(3) 0.4160(4) C1 C 0.3782(6) 0.5198(4) 0.1617(4) C2 C 0.3133(6) 0.4680(4) 0.2060(3) C3 C 0.1885(7) 0.6975(4) 0.4360(4) C4 C 0.2782(7) 0.7443(4) 0.3971(4) C5 C 0.4104(9) 0.4372(5) 0.0695(5) H1 H 0.4453 0.4241 0.0221 C10 C 0.3444(10) 0.3855(5) 0.1127(5) H11 H 0.3347 0.3394 0.0933 C15 C 0.1264(11) 0.7875(5) 0.5140(5) H21 H 0.0773 0.8042 0.5556 C20 C 0.2092(12) 0.8341(5) 0.4756(5) H31 H 0.2116 0.8816 0.4906 N5 N 0.2330(4) 0.5722(3) 0.6870(3) C6 C 0.0971(5) 0.6164(3) 0.6747(3) H2 H 0.0993 0.6412 0.6250 H3 H 0.0155 0.5842 0.6699 C7 C 0.0700(6) 0.6706(3) 0.7370(3) H4 H 0.0605 0.6468 0.7866 H5 H 0.1511 0.7030 0.7437 C8 C -0.0651(7) 0.7117(3) 0.7138(4) H6 H -0.0522 0.7372 0.6655 H7 H -0.1437 0.6784 0.7031 C9 C -0.1060(8) 0.7635(4) 0.7742(5) H8 H -0.1933 0.7874 0.7557 H9 H -0.0303 0.7978 0.7838 H10 H -0.1207 0.7388 0.8220 C11 C 0.2298(6) 0.5218(3) 0.6174(3) H12 H 0.1420 0.4940 0.6168 H13 H 0.2236 0.5501 0.5698 C12 C 0.3536(7) 0.4712(3) 0.6136(4) H14 H 0.3537 0.4378 0.6569 H15 H 0.4434 0.4975 0.6190 C13 C 0.3436(7) 0.4306(4) 0.5365(4) H16 H 0.3394 0.4643 0.4935 H17 H 0.4303 0.4024 0.5337 C14 C 0.2139(9) 0.3818(6) 0.5259(8) H18 H 0.2143 0.3576 0.4764 H19 H 0.1274 0.4093 0.5269 H20 H 0.2181 0.3475 0.5676 C16 C 0.2390(7) 0.5322(4) 0.7646(4) H22 H 0.3283 0.5055 0.7700 H23 H 0.2429 0.5668 0.8068 C17 C 0.1176(9) 0.4820(5) 0.7759(5) H24 H 0.1066 0.4486 0.7326 H25 H 0.0282 0.5082 0.7779 C18 C 0.1529(14) 0.4426(7) 0.8527(6) H26 H 0.1529 0.3919 0.8429 H27 H 0.2484 0.4561 0.8746 C19 C 0.0435(19) 0.4601(10) 0.9108(8) H28 H 0.0910 0.4829 0.9560 H29 H -0.0013 0.4170 0.9267 H30 H -0.0285 0.4913 0.8866 C21 C 0.3680(6) 0.6181(3) 0.6924(3) H32 H 0.3680 0.6466 0.7397 H33 H 0.4509 0.5868 0.6987 C22 C 0.3880(6) 0.6668(3) 0.6249(4) H34 H 0.3158 0.7041 0.6235 H35 H 0.3751 0.6404 0.5761 C23 C 0.5371(6) 0.6998(3) 0.6326(4) H36 H 0.5509 0.7234 0.6831 H37 H 0.6081 0.6621 0.6320 C24 C 0.5641(8) 0.7522(4) 0.5697(4) H38 H 0.6592 0.7716 0.5794 H39 H 0.4945 0.7898 0.5697 H40 H 0.5561 0.7287 0.5196 #END # Attachment 'ECOQES.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_ECOQES _database_code_depnum_ccdc_archive 'CCDC 159180' #TrackingRef 'ECOQES.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,z 5 -x,-y,-z 6 -x,y,-z 7 1/2-x,1/2-y,-z 8 1/2-x,1/2+y,-z _cell_length_a 22.437(9) _cell_length_b 10.9810(10) _cell_length_c 10.854(5) _cell_angle_alpha 90 _cell_angle_beta 91.79(2) _cell_angle_gamma 90 _cell_volume 2672.91 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Au1 Au 0.18212(3) 0.0000 0.44764(7) Se1 Se 0.16297(7) 0.15663(11) 0.29326(12) Se2 Se 0.20048(7) 0.15752(11) 0.60145(12) C1 C 0.1246(5) 0.0633(10) 0.1655(10) N1 N 0.1019(5) 0.1273(10) 0.0742(9) C2 C 0.0796(6) 0.0649(13) -0.0181(13) H1 H 0.0632 0.1061 -0.0859 C3 C 0.2132(6) 0.0670(11) 0.7457(11) N2 N 0.2234(5) 0.1283(12) 0.8497(10) C4 C 0.2332(6) 0.0594(12) 0.9538(12) H2 H 0.2402 0.0995 1.0283 C1A C 0.1246(5) -0.0633(10) 0.1655(10) Se1A Se 0.16297(7) -0.15663(11) 0.29326(12) C3A C 0.2132(6) -0.0670(11) 0.7457(11) Se2A Se 0.20048(7) -0.15752(11) 0.60145(12) N2A N 0.2234(5) -0.1283(12) 0.8497(10) C4A C 0.2332(6) -0.0594(12) 0.9538(12) H2A H 0.2402 -0.0995 1.0283 N1A N 0.1019(5) -0.1273(10) 0.0742(9) C2A C 0.0796(6) -0.0649(13) -0.0181(13) H1A H 0.0632 -0.1061 -0.0859 C5 C 0.4375(8) 0.0000 0.1940(17) C6 C 0.4991(8) 0.0000 0.1733(15) S1 S 0.53959(15) 0.1339(3) 0.1532(3) C7 C 0.6065(6) 0.0598(12) 0.1215(11) H3 H 0.6408 0.1037 0.1052 S2 S 0.39924(15) 0.1335(3) 0.2085(3) C8 C 0.3286(6) 0.0603(11) 0.2263(11) H4 H 0.2937 0.1047 0.2351 C7A C 0.6065(6) -0.0598(12) 0.1215(11) S1A S 0.53959(15) -0.1339(3) 0.1532(3) H3A H 0.6408 -0.1037 0.1052 C8A C 0.3286(6) -0.0603(11) 0.2263(11) S2A S 0.39924(15) -0.1335(3) 0.2085(3) H4A H 0.2937 -0.1047 0.2351 S3 S 0.42995(14) 0.1326(3) 0.5279(3) C9 C 0.4693(7) 0.0000 0.5123(13) C10 C 0.3618(5) 0.0611(11) 0.5473(10) H5 H 0.3270 0.1054 0.5573 S3A S 0.42995(14) -0.1326(3) 0.5279(3) C10A C 0.3618(5) -0.0611(11) 0.5473(10) H5A H 0.3270 -0.1054 0.5573 C9D C 0.5307(7) 0.0000 0.4877(13) S3D S 0.57005(14) -0.1326(3) 0.4721(3) C10D C 0.6382(5) -0.0611(11) 0.4527(10) C10E C 0.6382(5) 0.0611(11) 0.4527(10) H5D H 0.6730 -0.1054 0.4427 S3E S 0.57005(14) 0.1326(3) 0.4721(3) H5E H 0.6730 0.1054 0.4427 #END # Attachment 'ECOQIW.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_ECOQIW _database_code_depnum_ccdc_archive 'CCDC 159181' #TrackingRef 'ECOQIW.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2-z _cell_length_a 9.775(2) _cell_length_b 20.404(2) _cell_length_c 15.424(2) _cell_angle_alpha 90 _cell_angle_beta 95.25(2) _cell_angle_gamma 90 _cell_volume 3063.4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Au1 Au 0.0000 0.0000 0.0000 Se1 Se 0.0203(2) 0.11506(11) -0.03753(14) Se2 Se -0.0167(2) 0.02706(10) 0.15186(13) C1 C 0.0066(17) 0.1572(14) 0.0720(12) N1 N 0.0116(16) 0.2218(8) 0.0685(13) C2 C 0.0034(19) 0.2496(12) 0.1477(16) H1 H 0.0085 0.2950 0.1508 C3 C -0.0111(16) 0.1196(11) 0.1474(13) N2 N -0.0184(16) 0.1500(9) 0.2232(11) C4 C -0.012(2) 0.2165(13) 0.2238(17) H2 H -0.0179 0.2395 0.2753 Se1B Se -0.0203(2) -0.11506(11) 0.03753(14) C1B C -0.0066(17) -0.1572(14) -0.0720(12) N1B N -0.0116(16) -0.2218(8) -0.0685(13) C2B C -0.0034(19) -0.2496(12) -0.1477(16) H1B H -0.0085 -0.2950 -0.1508 C4B C 0.012(2) -0.2165(13) -0.2238(17) N2B N 0.0184(16) -0.1500(9) -0.2232(11) C3B C 0.0111(16) -0.1196(11) -0.1474(13) Se2B Se 0.0167(2) -0.02706(10) -0.15186(13) H2B H 0.0179 -0.2395 -0.2753 Au2 Au -0.00709(7) 0.80385(4) 0.23792(5) Se3 Se 0.16792(18) 0.87185(10) 0.31460(14) Se4 Se 0.17445(18) 0.73834(10) 0.18369(13) Se5 Se -0.18116(19) 0.73477(10) 0.16213(13) Se6 Se -0.18782(19) 0.87018(10) 0.29207(14) C5 C 0.0595(14) 0.9423(9) 0.3507(11) N3 N 0.1294(16) 0.9951(8) 0.3830(10) C6 C -0.0873(18) 0.9424(9) 0.3409(11) N4 N -0.1570(16) 0.9913(9) 0.3686(12) C7 C -0.0854(19) 1.0439(12) 0.4007(15) H3 H -0.1333 1.0804 0.4179 C8 C 0.055(2) 1.0454(11) 0.4088(14) H4 H 0.0995 1.0822 0.4328 C9 C -0.0736(17) 0.6790(9) 0.0963(11) N5 N -0.1422(16) 0.6363(8) 0.0449(11) C10 C -0.069(2) 0.5974(12) -0.0006(14) H5 H -0.1139 0.5667 -0.0374 C11 C 0.0758(15) 0.6816(9) 0.1057(11) N6 N 0.1438(17) 0.6426(8) 0.0563(10) C12 C 0.075(2) 0.6005(12) 0.0042(16) H6 H 0.1226 0.5724 -0.0299 C13 C 0.0117(16) 0.6138(10) 0.3389(14) S1 S 0.1691(5) 0.5862(3) 0.3198(4) S2 S -0.1259(5) 0.5762(3) 0.2788(4) C14 C 0.111(2) 0.5318(11) 0.2412(14) H7 H 0.1729 0.5067 0.2126 C15 C -0.024(2) 0.5259(10) 0.2215(13) H8 H -0.0606 0.4965 0.1796 C16 C -0.0064(17) 0.6665(10) 0.3934(12) S3 S -0.1670(5) 0.6967(3) 0.4105(3) S4 S 0.1273(5) 0.7067(3) 0.4469(4) C17 C 0.028(2) 0.7633(13) 0.4945(17) H9 H 0.0673 0.7965 0.5299 C18 C -0.106(2) 0.7575(11) 0.4786(14) H10 H -0.1653 0.7858 0.5038 C19 C 0.0162(18) 0.4739(12) 0.4754(13) S5 S 0.1759(5) 0.4473(3) 0.4608(4) S6 S -0.1167(5) 0.4343(3) 0.4104(3) C20 C 0.128(2) 0.3893(12) 0.3827(14) H11 H 0.1920 0.3643 0.3564 C21 C -0.003(3) 0.3826(10) 0.3626(14) H12 H -0.0362 0.3505 0.3232 C19B C -0.0162(18) 0.5261(12) 0.5246(13) S5B S -0.1759(5) 0.5527(3) 0.5392(4) C20B C -0.128(2) 0.6107(12) 0.6173(14) H11B H -0.1920 0.6357 0.6436 C21B C 0.003(3) 0.6174(10) 0.6374(14) S6B S 0.1167(5) 0.5657(3) 0.5896(3) H12B H 0.0362 0.6495 0.6768 #END # Attachment 'ECOQIW01.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_ECOQIW01 _database_code_depnum_ccdc_archive 'CCDC 159179' #TrackingRef 'ECOQIW01.cif' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.2248(15) _cell_length_b 14.095(2) _cell_length_c 17.050(2) _cell_angle_alpha 92.524(10) _cell_angle_beta 105.622(9) _cell_angle_gamma 101.51 _cell_volume 2080.81 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Au1 Au 0.36235(9) 0.91778(6) 0.30273(5) Se1 Se 0.1954(3) 0.87422(16) 0.38931(14) Se2 Se 0.4509(3) 1.08248(15) 0.36988(14) Se3 Se 0.2844(3) 0.75217(16) 0.23570(15) Se4 Se 0.5293(3) 0.96664(17) 0.21734(15) C1 C 0.246(2) 0.9870(13) 0.4606(12) N1 N 0.173(2) 0.9927(15) 0.5201(11) C2 C 0.206(3) 1.071(2) 0.5677(14) H1 H 0.1620 1.0731 0.6106 C3 C 0.348(2) 1.0781(15) 0.4498(13) N2 N 0.378(2) 1.1587(15) 0.5012(11) C4 C 0.307(3) 1.1542(18) 0.5569(18) H2 H 0.3234 1.2101 0.5922 C5 C 0.408(2) 0.7605(15) 0.1616(13) C6 C 0.514(2) 0.8440(18) 0.1567(15) N3 N 0.392(2) 0.6779(12) 0.1172(11) N4 N 0.599(2) 0.8494(13) 0.1066(13) C7 C 0.485(3) 0.6845(16) 0.0662(16) H3 H 0.4772 0.6289 0.0325 C8 C 0.585(3) 0.7654(18) 0.0614(14) H4 H 0.6467 0.7637 0.0264 Au2 Au 0.39241(9) 0.35161(6) 0.22103(5) Se5 Se 0.3334(3) 0.19160(17) 0.14687(15) Se6 Se 0.5815(3) 0.40768(17) 0.14793(14) Se7 Se 0.4432(3) 0.51166(18) 0.29338(14) Se8 Se 0.2143(3) 0.2961(2) 0.29975(16) C9 C 0.176(2) 0.1250(18) 0.1877(12) N5 N 0.106(2) 0.0329(15) 0.1519(13) C10 C 0.129(2) 0.1650(19) 0.2510(15) N6 N 0.022(2) 0.117(2) 0.2832(15) C11 C 0.001(3) -0.016(2) 0.1860(18) H5 H -0.0408 -0.0813 0.1677 C12 C -0.048(3) 0.026(2) 0.2479(15) H6 H -0.1296 -0.0086 0.2644 C13 C 0.669(2) 0.5358(16) 0.2019(13) N7 N 0.787(2) 0.5825(16) 0.1771(14) C14 C 0.622(2) 0.5759(17) 0.2622(13) N8 N 0.684(2) 0.6671(16) 0.3002(13) C15 C 0.847(3) 0.6742(17) 0.2190(19) H7 H 0.9252 0.7136 0.2032 C16 C 0.804(3) 0.711(2) 0.2783(16) H8 H 0.8610 0.7711 0.3061 S1 S 0.7053(6) 0.5086(4) 0.4678(4) S2 S 0.8544(7) 0.4119(5) 0.6047(4) S3 S 0.9821(7) 0.6994(4) 0.5280(4) S4 S 1.1373(6) 0.6028(4) 0.6613(3) C17 C 0.860(2) 0.5136(16) 0.5535(12) C18 C 0.983(2) 0.5969(14) 0.5770(11) C19 C 0.611(3) 0.3963(17) 0.4811(13) H9 H 0.5149 0.3665 0.4459 C20 C 0.678(2) 0.3542(14) 0.5419(14) H10 H 0.6306 0.2929 0.5514 C21 C 1.149(3) 0.7631(17) 0.5932(15) H11 H 1.1891 0.8271 0.5865 C22 C 1.220(3) 0.7194(18) 0.6538(15) H12 H 1.3118 0.7514 0.6913 S5 S 0.1166(7) 0.8697(5) 0.0325(4) S6 S 0.2416(8) 0.8134(5) -0.0962(4) S7 S 0.0211(9) 0.5979(5) -0.1191(4) S8 S -0.0924(8) 0.6546(5) 0.0136(5) C23 C 0.117(3) 0.7806(15) -0.0368(12) C24 C 0.030(3) 0.6878(14) -0.0454(14) C25 C 0.248(3) 0.9550(15) 0.0064(15) H13 H 0.2805 1.0175 0.0336 C26 C 0.304(3) 0.9288(17) -0.0564(15) H14 H 0.3726 0.9730 -0.0754 C27 C -0.175(4) 0.542(2) -0.037(2) H15 H -0.2507 0.4997 -0.0206 C28 C -0.129(3) 0.5159(18) -0.097(2) H16 H -0.1727 0.4559 -0.1278 #END # Attachment 'IZORUK.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_IZORUK _database_code_depnum_ccdc_archive 'CCDC 243134' #TrackingRef 'IZORUK.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2-z _cell_length_a 8.2493(13) _cell_length_b 20.3335(19) _cell_length_c 14.238(3) _cell_angle_alpha 90 _cell_angle_beta 99.382(15) _cell_angle_gamma 90 _cell_volume 2356.29 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni1 Ni 0.5000 0.5000 0.5000 Se1 Se 0.54078(12) 0.40278(5) 0.58241(6) Se2 Se 0.39820(11) 0.54953(4) 0.62207(6) N2 N 0.4677(9) 0.3709(4) 0.7607(6) N3 N 0.3393(9) 0.4959(4) 0.7926(6) C3 C 0.3484(12) 0.4464(7) 0.8560(7) H5 H 0.3103 0.4541 0.9130 C4 C 0.3981(9) 0.4826(4) 0.7134(6) C5 C 0.4610(10) 0.4197(5) 0.6960(6) C11 C 0.4099(12) 0.3859(6) 0.8417(8) H16 H 0.4123 0.3541 0.8887 Se1B Se 0.45922(12) 0.59722(5) 0.41759(6) C5B C 0.5390(10) 0.5803(5) 0.3040(6) N2B N 0.5323(9) 0.6291(4) 0.2393(6) C11B C 0.5901(12) 0.6141(6) 0.1583(8) C3B C 0.6516(12) 0.5536(7) 0.1440(7) N3B N 0.6607(9) 0.5041(4) 0.2074(6) C4B C 0.6019(9) 0.5174(4) 0.2866(6) Se2B Se 0.60180(11) 0.45047(4) 0.37793(6) H5B H 0.6897 0.5459 0.0870 H16B H 0.5877 0.6459 0.1113 N1 N 0.0813(9) 0.3530(3) 0.3091(5) C1 C 0.1724(11) 0.3875(4) 0.2384(6) H1 H 0.2872 0.3909 0.2669 H2 H 0.1668 0.3597 0.1826 C2 C 0.0383(11) 0.3626(4) 0.4828(6) H3 H 0.1155 0.3278 0.5054 H4 H -0.0689 0.3426 0.4644 C6 C 0.0893(11) 0.3938(4) 0.3970(5) H6 H 0.0212 0.4323 0.3810 H7 H 0.2016 0.4090 0.4148 C7 C 0.1140(11) 0.4540(4) 0.2062(6) H8 H 0.1350 0.4844 0.2593 H9 H -0.0036 0.4528 0.1842 C8 C 0.3307(12) 0.2876(4) 0.3747(7) H10 H 0.3407 0.3119 0.4340 H11 H 0.3939 0.3107 0.3332 C9 C -0.1009(11) 0.3443(5) 0.2660(6) H12 H -0.1536 0.3199 0.3112 H13 H -0.1511 0.3875 0.2594 C10 C 0.1550(13) 0.2863(4) 0.3293(7) H14 H 0.0924 0.2629 0.3707 H15 H 0.1456 0.2621 0.2700 C12 C 0.0304(11) 0.4107(4) 0.5637(6) H17 H 0.1292 0.4374 0.5723 H18 H -0.0623 0.4399 0.5451 C13 C 0.0142(12) 0.3803(4) 0.6563(6) H19 H 0.0123 0.4141 0.7031 H20 H 0.1058 0.3516 0.6760 H21 H -0.0860 0.3555 0.6496 C14 C 0.1626(14) 0.5453(5) 0.0971(7) H22 H 0.2212 0.5561 0.0462 H23 H 0.1957 0.5745 0.1498 H24 H 0.0467 0.5498 0.0755 C15 C 0.4034(16) 0.2179(5) 0.3952(8) H25 H 0.3409 0.1951 0.4372 H26 H 0.3920 0.1935 0.3360 C16 C -0.1386(14) 0.3103(6) 0.1721(7) H27 H -0.0951 0.3365 0.1250 H28 H -0.0820 0.2683 0.1767 C17 C 0.1991(13) 0.4779(5) 0.1273(7) H29 H 0.3168 0.4739 0.1477 H30 H 0.1693 0.4492 0.0728 C18 C 0.5833(13) 0.2189(6) 0.4404(9) H31 H 0.6221 0.1746 0.4511 H32 H 0.5952 0.2419 0.5001 H33 H 0.6463 0.2408 0.3988 C19 C -0.311(2) 0.2990(10) 0.1391(12) H34 H -0.3142 0.2750 0.0799 H35 H -0.3427 0.2675 0.1840 C20 C -0.430(2) 0.3375(10) 0.1231(14) H36 H -0.5259 0.3138 0.0941 H37 H -0.4059 0.3717 0.0809 H38 H -0.4495 0.3566 0.1818 #END # Attachment 'IZOSAR.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_IZOSAR _database_code_depnum_ccdc_archive 'CCDC 243135' #TrackingRef 'IZOSAR.cif' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,y,1/2-z 3 x,1/2-y,1/2+z 4 1/2-x,1/2+y,z 5 -x,-y,-z 6 1/2-x,-y,1/2+z 7 -x,1/2+y,1/2-z 8 1/2+x,1/2-y,-z _cell_length_a 14.6372(4) _cell_length_b 6.8642(2) _cell_length_c 15.5030(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1557.63 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni1 Ni 0.5000 0.0000 0.5000 Na1 Na 0.10180(11) 0.0848(3) 0.53451(10) Se1 Se 0.34746(3) 0.07917(6) 0.497485(19) Se2 Se 0.49952(2) -0.03657(6) 0.64759(2) N1 N 0.2256(2) 0.0994(4) 0.63544(18) N2 N 0.3594(2) 0.0532(4) 0.76263(18) C1 C 0.3131(2) 0.0728(5) 0.6153(2) C2 C 0.3798(2) 0.0401(5) 0.6794(2) C3 C 0.2716(3) 0.0884(5) 0.7824(2) H1 H 0.2550 0.1025 0.8407 C4 C 0.2057(3) 0.1045(5) 0.7204(2) H2 H 0.1445 0.1196 0.7374 O1 O 0.0280(2) 0.0557(4) 0.40140(18) H3 H 0.016(3) 0.185(9) 0.381(3) H4 H 0.056(4) 0.001(9) 0.364(3) Se1D Se 0.65254(3) -0.07917(6) 0.502515(19) Se2D Se 0.50048(2) 0.03657(6) 0.35241(2) N1D N 0.7744(2) -0.0994(4) 0.36456(18) N2D N 0.6406(2) -0.0532(4) 0.23737(18) C1D C 0.6869(2) -0.0728(5) 0.3847(2) C2D C 0.6202(2) -0.0401(5) 0.3206(2) C3D C 0.7284(3) -0.0884(5) 0.2176(2) H1D H 0.7450 -0.1025 0.1593 C4D C 0.7943(3) -0.1045(5) 0.2796(2) H2D H 0.8555 -0.1196 0.2626 Na1D Na 0.89820(11) -0.0848(3) 0.46549(10) O1D O -0.0280(2) -0.0557(4) 0.59860(18) H3D H -0.016(3) -0.185(9) 0.619(3) H4D H -0.056(4) -0.001(9) 0.636(3) Na1D Na -0.10180(11) -0.0848(3) 0.46549(10) O1 O 1.0280(2) 0.0557(4) 0.40140(18) O1D O 0.9720(2) -0.0557(4) 0.59860(18) H3 H 1.016(3) 0.185(9) 0.381(3) H4 H 1.056(4) 0.001(9) 0.364(3) H3D H 0.984(3) -0.185(9) 0.619(3) H4D H 0.944(4) -0.001(9) 0.636(3) #END # Attachment 'LATDUG.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_LATDUG _database_code_depnum_ccdc_archive 'CCDC 259175' #TrackingRef 'LATDUG.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z _cell_length_a 32.8784(2) _cell_length_b 9.6280(4) _cell_length_c 26.7125(8) _cell_angle_alpha 90 _cell_angle_beta 98.853(2) _cell_angle_gamma 90 _cell_volume 8355.19 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.73032(5) 0.29292(15) 0.46507(6) Se1 Se 0.67646(4) 0.34076(14) 0.40222(5) Se2 Se 0.68708(4) 0.24591(13) 0.52268(5) Se3 Se 0.77203(4) 0.35120(15) 0.40682(6) Se4 Se 0.78488(4) 0.23822(14) 0.52716(5) N1 N 0.5925(4) 0.3406(12) 0.4066(5) N2 N 0.6016(4) 0.2363(12) 0.5065(5) N3 N 0.8560(4) 0.3379(12) 0.4176(5) N4 N 0.8672(3) 0.2192(13) 0.5153(5) C1 C 0.6296(4) 0.3134(13) 0.4360(5) C2 C 0.6344(4) 0.2669(13) 0.4833(5) C3 C 0.5656(5) 0.2618(16) 0.4762(6) H1 H 0.5414 0.2437 0.4898 C4 C 0.5608(5) 0.3100(14) 0.4290(6) H2 H 0.5341 0.3225 0.4113 C5 C 0.8253(4) 0.3120(12) 0.4428(5) C6 C 0.8299(4) 0.2592(13) 0.4915(5) C7 C 0.8985(5) 0.2409(16) 0.4894(7) H3 H 0.9251 0.2134 0.5042 C8 C 0.8935(5) 0.3014(15) 0.4424(6) H4 H 0.9168 0.3181 0.4269 Cu2 Cu 0.65615(5) 0.11435(15) 0.69857(6) Se5 Se 0.60132(4) 0.04401(14) 0.63959(5) Se6 Se 0.61438(4) 0.18645(14) 0.75523(5) Se7 Se 0.69955(4) 0.04637(13) 0.64347(5) Se8 Se 0.70987(4) 0.18277(14) 0.75873(5) N5 N 0.5193(4) 0.0287(12) 0.6516(5) N6 N 0.5293(4) 0.1759(12) 0.7457(5) N7 N 0.7842(3) 0.0456(11) 0.6582(5) N8 N 0.7930(4) 0.1761(11) 0.7540(5) C9 C 0.5561(4) 0.0764(12) 0.6753(5) C10 C 0.5615(4) 0.1420(12) 0.7198(5) C11 C 0.4918(6) 0.1333(17) 0.7205(7) H5 H 0.4679 0.1553 0.7342 C12 C 0.4883(5) 0.0605(16) 0.6767(7) H6 H 0.4618 0.0298 0.6627 C13 C 0.7521(4) 0.0831(13) 0.6801(5) C14 C 0.7562(4) 0.1451(12) 0.7279(5) C15 C 0.8251(5) 0.1389(15) 0.7283(6) H7 H 0.8518 0.1591 0.7447 C16 C 0.8224(5) 0.0797(14) 0.6845(6) H8 H 0.8463 0.0599 0.6706 Cu3 Cu 0.44339(6) 0.67276(16) 0.83947(8) Se9 Se 0.44104(5) 0.87207(15) 0.88655(6) Se10 Se 0.45145(5) 0.53191(15) 0.91027(7) Se11 Se 0.43675(5) 0.81779(15) 0.77060(6) Se12 Se 0.44385(5) 0.47585(15) 0.79139(7) N9 N 0.4577(4) 0.8987(14) 0.9896(6) N10 N 0.4649(4) 0.6138(16) 1.0126(6) N11 N 0.4248(4) 0.7417(17) 0.6694(6) N12 N 0.4279(3) 0.4525(15) 0.6880(6) C17 C 0.4534(4) 0.8008(16) 0.9532(6) C18 C 0.4570(4) 0.6654(14) 0.9645(6) C19 C 0.4687(6) 0.715(2) 1.0481(7) H9 H 0.4737 0.6888 1.0824 C20 C 0.4658(6) 0.8497(19) 1.0375(7) H10 H 0.4696 0.9136 1.0644 C21 C 0.4310(4) 0.6895(14) 0.7163(6) C22 C 0.4335(5) 0.5460(16) 0.7275(6) C23 C 0.4209(6) 0.513(2) 0.6406(8) H11 H 0.4172 0.4533 0.6125 C24 C 0.4190(6) 0.646(2) 0.6311(8) H12 H 0.4135 0.6762 0.5973 S1 S 0.62749(11) 0.6667(3) 0.38162(14) S2 S 0.50512(11) 0.8190(4) 0.36841(16) S3 S 0.62728(10) 0.9732(3) 0.39004(14) S4 S 0.72556(11) 0.6730(3) 0.38740(14) S5 S 0.84497(11) 0.8376(4) 0.38490(17) S6 S 0.72412(10) 0.9795(3) 0.39372(14) C25 C 0.6555(4) 0.8206(12) 0.3878(5) C26 C 0.5797(4) 0.7460(12) 0.3777(4) C27 C 0.5415(4) 0.6926(14) 0.3694(5) H13 H 0.5355 0.5976 0.3647 C28 C 0.5413(4) 0.9493(14) 0.3778(5) H14 H 0.5356 1.0446 0.3801 C29 C 0.5790(4) 0.8931(12) 0.3816(5) C30 C 0.6975(4) 0.8235(12) 0.3900(5) C31 C 0.7727(4) 0.7566(12) 0.3880(5) C32 C 0.8090(4) 0.7046(13) 0.3845(5) H15 H 0.8148 0.6095 0.3820 C33 C 0.8097(5) 0.9647(14) 0.3876(6) H16 H 0.8152 1.0606 0.3884 C34 C 0.7710(4) 0.9033(12) 0.3883(5) S7 S 0.63837(11) 0.6132(3) 0.50796(14) S8 S 0.51727(12) 0.7625(4) 0.51070(17) S9 S 0.63914(10) 0.9182(3) 0.52057(13) S10 S 0.73490(11) 0.6103(3) 0.51339(14) S11 S 0.85792(11) 0.7527(4) 0.52633(17) S12 S 0.73754(11) 0.9166(3) 0.52489(14) C35 C 0.6670(4) 0.7653(12) 0.5155(5) C36 C 0.5909(4) 0.6914(13) 0.5100(5) C37 C 0.5520(4) 0.6343(14) 0.5064(5) H17 H 0.5457 0.5393 0.5021 C38 C 0.5545(4) 0.8953(14) 0.5180(5) H18 H 0.5495 0.9905 0.5220 C39 C 0.5907(4) 0.8365(13) 0.5169(5) C40 C 0.7085(4) 0.7678(12) 0.5172(5) C41 C 0.7838(4) 0.6845(13) 0.5190(5) C42 C 0.8210(4) 0.6266(13) 0.5202(5) H19 H 0.8261 0.5309 0.5180 C43 C 0.8229(5) 0.8837(14) 0.5278(6) H20 H 0.8299 0.9784 0.5301 C44 C 0.7851(4) 0.8373(12) 0.5254(5) S13 S 0.65109(11) 0.4122(3) 0.63105(15) S14 S 0.52899(11) 0.5507(4) 0.63630(17) S15 S 0.64957(11) 0.7183(3) 0.64433(14) S16 S 0.74763(10) 0.4172(3) 0.63751(15) S17 S 0.87078(12) 0.5673(4) 0.65588(16) S18 S 0.74892(10) 0.7242(3) 0.64910(14) C45 C 0.6788(4) 0.5687(11) 0.6391(4) C46 C 0.6035(4) 0.4903(12) 0.6336(5) C47 C 0.5657(4) 0.4277(13) 0.6297(5) H21 H 0.5606 0.3324 0.6242 C48 C 0.5639(4) 0.6844(13) 0.6419(5) H22 H 0.5576 0.7786 0.6458 C49 C 0.6023(4) 0.6333(12) 0.6397(5) C50 C 0.7200(3) 0.5697(10) 0.6416(4) C51 C 0.7961(4) 0.4950(12) 0.6453(5) C52 C 0.8335(4) 0.4383(14) 0.6470(5) H23 H 0.8388 0.3430 0.6438 C53 C 0.8350(4) 0.6947(13) 0.6579(5) H24 H 0.8413 0.7896 0.6624 C54 C 0.7961(4) 0.6418(13) 0.6522(5) S19 S 0.65972(10) 0.5164(3) 0.76762(14) S20 S 0.54013(11) 0.6739(3) 0.77651(17) S21 S 0.66130(11) 0.8250(3) 0.77487(15) S22 S 0.75754(10) 0.5132(3) 0.77406(14) S23 S 0.88073(11) 0.6636(4) 0.79453(16) S24 S 0.75851(12) 0.8217(3) 0.77979(15) C55 C 0.6887(4) 0.6689(11) 0.7742(5) C56 C 0.6131(4) 0.6003(13) 0.7715(5) C57 C 0.5752(4) 0.5446(13) 0.7726(5) H25 H 0.5692 0.4491 0.7714 C58 C 0.5760(4) 0.8005(13) 0.7782(5) H26 H 0.5707 0.8959 0.7810 C59 C 0.6133(4) 0.7459(12) 0.7750(5) C60 C 0.7294(4) 0.6693(11) 0.7770(5) C61 C 0.8052(4) 0.5936(13) 0.7837(5) C62 C 0.8440(4) 0.5352(14) 0.7869(5) H27 H 0.8495 0.4396 0.7852 C63 C 0.8454(4) 0.7946(13) 0.7933(5) H28 H 0.8520 0.8895 0.7966 C64 C 0.8057(4) 0.7417(12) 0.7870(5) #END # Attachment 'LATFAO.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_LATFAO _database_code_depnum_ccdc_archive 'CCDC 259176' #TrackingRef 'LATFAO.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z _cell_length_a 32.5313(2) _cell_length_b 9.4923(4) _cell_length_c 26.3669(7) _cell_angle_alpha 90 _cell_angle_beta 99.166(2) _cell_angle_gamma 90 _cell_volume 8038.05 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.72973(3) 0.29581(8) 0.46453(3) S25 S 0.67764(6) 0.34546(19) 0.40439(7) S26 S 0.68819(6) 0.24816(17) 0.51950(7) S27 S 0.77004(6) 0.3536(2) 0.40921(8) S28 S 0.78259(6) 0.24177(19) 0.52355(8) N1 N 0.5970(2) 0.3478(6) 0.4064(3) N2 N 0.6059(2) 0.2406(6) 0.5068(3) N3 N 0.8523(2) 0.3489(7) 0.4177(3) N4 N 0.8630(2) 0.2230(7) 0.5158(3) C1 C 0.6341(2) 0.3202(7) 0.4340(3) C2 C 0.6384(2) 0.2697(6) 0.4839(3) C3 C 0.5685(2) 0.2675(7) 0.4787(4) H1 H 0.5445 0.2489 0.4933 C4 C 0.5638(3) 0.3205(8) 0.4300(4) H2 H 0.5368 0.3384 0.4124 C5 C 0.8198(2) 0.3208(6) 0.4416(3) C6 C 0.8256(2) 0.2622(6) 0.4916(3) C7 C 0.8940(3) 0.2495(10) 0.4903(4) H3 H 0.9209 0.2224 0.5055 C8 C 0.8895(3) 0.3135(9) 0.4435(4) H4 H 0.9134 0.3332 0.4289 Cu2 Cu 0.65725(3) 0.11137(8) 0.69941(3) S29 S 0.60433(6) 0.0423(2) 0.64246(7) S30 S 0.61674(6) 0.1782(2) 0.75345(8) S31 S 0.69902(6) 0.04731(18) 0.64629(7) S32 S 0.70931(6) 0.17555(18) 0.75730(7) N5 N 0.5246(2) 0.0311(7) 0.6505(3) N6 N 0.5353(2) 0.1703(6) 0.7451(3) N7 N 0.7814(2) 0.0475(6) 0.6574(3) N8 N 0.7897(2) 0.1762(6) 0.7550(3) C9 C 0.5616(2) 0.0724(7) 0.6741(3) C10 C 0.5674(2) 0.1384(6) 0.7214(3) C11 C 0.4976(3) 0.1311(9) 0.7209(4) H5 H 0.4741 0.1540 0.7358 C12 C 0.4922(2) 0.0597(10) 0.6758(4) H6 H 0.4653 0.0290 0.6617 C13 C 0.7483(2) 0.0813(7) 0.6798(3) C14 C 0.7527(2) 0.1427(6) 0.7287(3) C15 C 0.8229(3) 0.1437(8) 0.7321(4) H7 H 0.8498 0.1643 0.7495 C16 C 0.8188(2) 0.0826(7) 0.6852(4) H8 H 0.8430 0.0634 0.6711 Cu3 Cu 0.44375(3) 0.66899(9) 0.83867(4) S33 S 0.44408(7) 0.8612(2) 0.88400(9) S34 S 0.45293(7) 0.5345(2) 0.90708(9) S35 S 0.43585(7) 0.8049(2) 0.77116(8) S36 S 0.44204(7) 0.4775(2) 0.79306(10) N9 N 0.4586(2) 0.8972(8) 0.9846(3) N10 N 0.4649(2) 0.6068(8) 1.0061(3) N11 N 0.4243(2) 0.7370(9) 0.6729(3) N12 N 0.4279(2) 0.4436(8) 0.6928(4) C17 C 0.4545(2) 0.8008(9) 0.9474(3) C18 C 0.4575(2) 0.6543(8) 0.9578(4) C19 C 0.4693(3) 0.7088(13) 1.0433(4) H9 H 0.4745 0.6812 1.0780 C20 C 0.4665(3) 0.8493(11) 1.0318(4) H10 H 0.4703 0.9145 1.0590 C21 C 0.4308(2) 0.6861(9) 0.7196(4) C22 C 0.4334(2) 0.5379(9) 0.7304(4) C23 C 0.4213(3) 0.4960(14) 0.6444(5) H11 H 0.4176 0.4336 0.6163 C24 C 0.4198(3) 0.6398(14) 0.6354(4) H12 H 0.4153 0.6711 0.6011 S1 S 0.62718(6) 0.66805(17) 0.37969(7) S2 S 0.50340(6) 0.8225(2) 0.36727(9) S3 S 0.62722(5) 0.97909(17) 0.38945(7) S4 S 0.72570(6) 0.67241(17) 0.38601(7) S5 S 0.84713(6) 0.83614(19) 0.38656(9) S6 S 0.72496(6) 0.98361(17) 0.39332(7) C25 C 0.6546(2) 0.8254(6) 0.3865(3) C26 C 0.5787(2) 0.7494(7) 0.3758(3) C27 C 0.5397(2) 0.6916(8) 0.3685(3) H13 H 0.5337 0.5949 0.3647 C28 C 0.5395(2) 0.9521(7) 0.3752(3) H14 H 0.5334 1.0487 0.3762 C29 C 0.5785(2) 0.8980(7) 0.3801(3) C30 C 0.6977(2) 0.8266(6) 0.3883(2) C31 C 0.7735(2) 0.7561(7) 0.3869(3) C32 C 0.8113(2) 0.7021(7) 0.3850(3) H15 H 0.8174 0.6056 0.3830 C33 C 0.8110(2) 0.9652(8) 0.3897(3) H16 H 0.8166 1.0624 0.3911 C34 C 0.7731(2) 0.9070(6) 0.3900(3) S7 S 0.63658(6) 0.61817(18) 0.50682(7) S8 S 0.51506(7) 0.7747(2) 0.51104(9) S9 S 0.63882(6) 0.92617(17) 0.52264(8) S10 S 0.73471(6) 0.61398(18) 0.51315(7) S11 S 0.85921(6) 0.7598(2) 0.52901(9) S12 S 0.73741(6) 0.92342(17) 0.52703(7) C35 C 0.6654(2) 0.7711(6) 0.5157(3) C36 C 0.5895(2) 0.6982(7) 0.5096(3) C37 C 0.5496(2) 0.6444(8) 0.5052(3) H17 H 0.5426 0.5489 0.4998 C38 C 0.5522(3) 0.9025(8) 0.5190(3) H18 H 0.5470 0.9986 0.5238 C39 C 0.5899(2) 0.8469(7) 0.5173(3) C40 C 0.7080(2) 0.7705(6) 0.5184(3) C41 C 0.7838(2) 0.6890(7) 0.5210(3) C42 C 0.8219(2) 0.6315(7) 0.5213(3) H19 H 0.8271 0.5349 0.5178 C43 C 0.8240(2) 0.8918(7) 0.5328(3) H20 H 0.8309 0.9875 0.5379 C44 C 0.7847(2) 0.8388(7) 0.5273(3) S13 S 0.65172(5) 0.40787(17) 0.62815(7) S14 S 0.52818(6) 0.5469(2) 0.63422(9) S15 S 0.65032(6) 0.71873(18) 0.64490(7) S16 S 0.74945(6) 0.41393(18) 0.63523(8) S17 S 0.87383(6) 0.5673(2) 0.65731(9) S18 S 0.75039(6) 0.72476(18) 0.65036(7) C45 C 0.6792(2) 0.5658(6) 0.6387(3) C46 C 0.6033(2) 0.4849(7) 0.6309(3) C47 C 0.5648(2) 0.4232(7) 0.6272(3) H21 H 0.5594 0.3267 0.6216 C48 C 0.5637(2) 0.6798(7) 0.6426(3) H22 H 0.5573 0.7745 0.6482 C49 C 0.6025(2) 0.6315(7) 0.6403(3) C50 C 0.7214(2) 0.5700(6) 0.6418(3) C51 C 0.7980(2) 0.4946(7) 0.6443(3) C52 C 0.8369(2) 0.4392(8) 0.6450(3) H23 H 0.8424 0.3437 0.6395 C53 C 0.8379(2) 0.6974(7) 0.6594(3) H24 H 0.8443 0.7934 0.6648 C54 C 0.7983(2) 0.6426(7) 0.6523(3) S19 S 0.66001(5) 0.50770(17) 0.76838(7) S20 S 0.53865(6) 0.66477(19) 0.77594(9) S21 S 0.66142(6) 0.82051(18) 0.77732(7) S22 S 0.75890(6) 0.50611(17) 0.77519(7) S23 S 0.88338(7) 0.65969(19) 0.79652(9) S24 S 0.75963(6) 0.81849(18) 0.78265(8) C55 C 0.6890(2) 0.6635(6) 0.7754(3) C56 C 0.6129(2) 0.5889(6) 0.7725(3) C57 C 0.5745(2) 0.5338(7) 0.7716(3) H25 H 0.5682 0.4372 0.7690 C58 C 0.5753(2) 0.7943(7) 0.7791(3) H26 H 0.5698 0.8909 0.7820 C59 C 0.6134(2) 0.7390(7) 0.7770(3) C60 C 0.7310(2) 0.6631(6) 0.7782(3) C61 C 0.8077(2) 0.5865(7) 0.7845(3) C62 C 0.8462(2) 0.5299(7) 0.7878(3) H27 H 0.8518 0.4331 0.7857 C63 C 0.8473(2) 0.7911(7) 0.7948(3) H28 H 0.8535 0.8878 0.7976 C64 C 0.8079(2) 0.7353(7) 0.7887(3) #END # Attachment 'LATFES.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_LATFES _database_code_depnum_ccdc_archive 'CCDC 259177' #TrackingRef 'LATFES.cif' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.8136(4) _cell_length_b 10.5663(3) _cell_length_c 18.58310(7) _cell_angle_alpha 90 _cell_angle_beta 101.834(2) _cell_angle_gamma 90 _cell_volume 2270.35 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.54753(6) 0.13050(7) 0.57475(4) S1 S 0.49362(14) 0.04641(16) 0.66999(10) S2 S 0.69581(15) 0.00469(17) 0.58546(10) S3 S 0.40305(15) 0.26193(16) 0.56546(10) S4 S 0.60492(15) 0.21349(18) 0.48096(10) N1 N 0.5878(5) -0.1395(5) 0.7573(3) N2 N 0.7693(5) -0.1762(6) 0.6818(3) N3 N 0.3278(5) 0.4325(6) 0.4621(3) N4 N 0.5025(5) 0.3806(6) 0.3843(3) C1 C 0.5970(5) -0.0709(6) 0.6994(3) C2 C 0.6879(5) -0.0892(6) 0.6613(4) C3 C 0.7590(7) -0.2457(6) 0.7407(4) H1 H 0.8148 -0.3081 0.7577 C4 C 0.6681(7) -0.2283(7) 0.7775(4) H2 H 0.6635 -0.2807 0.8177 C5 C 0.4102(6) 0.3469(6) 0.4851(4) C6 C 0.4972(6) 0.3208(6) 0.4468(4) C7 C 0.4185(7) 0.4678(7) 0.3617(4) H3 H 0.4185 0.5126 0.3180 C8 C 0.3334(6) 0.4932(7) 0.4003(4) H4 H 0.2777 0.5552 0.3825 S5 S 0.21578(14) -0.00115(16) 0.58405(9) S6 S 0.23461(16) -0.26314(17) 0.75931(10) S7 S 0.00637(15) 0.01544(17) 0.64736(10) S8 S 0.11756(14) 0.21800(17) 0.47035(10) S9 S -0.10141(17) 0.51234(18) 0.36784(11) S10 S -0.09252(14) 0.23356(16) 0.53305(10) C9 C 0.0832(5) 0.0692(6) 0.5835(3) C10 C 0.2098(5) -0.1016(6) 0.6576(3) C11 C 0.2871(6) -0.1920(7) 0.6904(4) H5 H 0.3576 -0.2116 0.6771 C12 C 0.1115(6) -0.1743(7) 0.7446(4) H6 H 0.0526 -0.1810 0.7715 C13 C 0.1110(6) -0.0924(6) 0.6883(4) C14 C 0.0412(5) 0.1654(6) 0.5345(4) C15 C 0.0185(5) 0.3335(6) 0.4336(4) C16 C 0.0186(6) 0.4209(7) 0.3800(4) H7 H 0.0776 0.4295 0.3532 C17 C -0.1555(6) 0.4358(7) 0.4346(4) H8 H -0.2254 0.4562 0.4487 C18 C -0.0829(6) 0.3417(6) 0.4643(4) #END # Attachment 'OLABUY.cif' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2009 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_OLABUY _database_code_depnum_ccdc_archive 'CCDC 194597' #TrackingRef 'OLABUY.cif' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.712(5) _cell_length_b 13.620(5) _cell_length_c 17.169(5) _cell_angle_alpha 97.254(5) _cell_angle_beta 106.132(5) _cell_angle_gamma 95.956(5) _cell_volume 2141.09 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Au1 Au 0.36892(8) 0.26615(5) 0.57440(4) Se1 Se 0.2429(2) 0.13482(13) 0.46088(10) Se2 Se 0.5009(2) 0.39572(13) 0.69004(10) Se3 Se 0.3851(2) 0.38306(14) 0.48103(10) Se4 Se 0.3426(2) 0.14763(14) 0.66533(11) C2 C 0.2982(19) 0.2998(13) 0.3774(9) N1 N 0.3032(17) 0.3422(13) 0.3124(8) N2 N 0.4448(19) 0.1797(13) 0.8326(9) C8 C 0.239(2) 0.2011(13) 0.3718(10) C9 C 0.4425(19) 0.2253(13) 0.7702(9) C11 C 0.593(3) 0.320(2) 0.9147(12) H4 H 0.6505 0.3500 0.9669 N4 N 0.1658(17) 0.1457(13) 0.2971(8) N5 N 0.589(2) 0.3696(13) 0.8509(9) C24 C 0.519(3) 0.229(2) 0.9061(14) H9 H 0.5199 0.1995 0.9523 C26 C 0.165(2) 0.1882(18) 0.2307(10) H10 H 0.1158 0.1534 0.1785 C31 C 0.237(3) 0.283(2) 0.2400(11) H14 H 0.2396 0.3078 0.1925 C32 C 0.512(2) 0.3232(13) 0.7770(9) Au2 Au 0.0000 0.0000 0.0000 Se5 Se -0.1148(2) 0.14887(17) 0.01445(12) Se6 Se 0.2195(2) 0.09892(17) -0.00451(12) C1 C 0.258(3) 0.3961(18) 0.0441(12) H1 H 0.3318 0.4488 0.0516 C7 C 0.126(3) 0.4158(17) 0.0491(12) H3 H 0.1118 0.4822 0.0581 N3 N 0.2832(19) 0.3016(13) 0.0285(9) C13 C 0.040(2) 0.2492(13) 0.0227(10) C17 C 0.176(2) 0.2326(14) 0.0170(10) N6 N 0.015(2) 0.3429(13) 0.0414(9) Se5A Se 0.1148(2) -0.14887(17) -0.01445(12) C13A C -0.040(2) -0.2492(13) -0.0227(10) C17A C -0.176(2) -0.2326(14) -0.0170(10) Se6A Se -0.2195(2) -0.09892(17) 0.00451(12) N3A N -0.2832(19) -0.3016(13) -0.0285(9) C1A C -0.258(3) -0.3961(18) -0.0441(12) H1A H -0.3318 -0.4488 -0.0516 C7A C -0.126(3) -0.4158(17) -0.0491(12) H3A H -0.1118 -0.4822 -0.0581 N6A N -0.015(2) -0.3429(13) -0.0414(9) S1 S 0.8639(5) 0.1051(3) 0.3687(2) S4 S 0.5614(5) 0.1153(4) 0.3703(3) S7 S 0.6536(5) 0.1242(4) 0.5623(3) S8 S 0.9604(5) 0.1201(3) 0.5654(2) S9 S 0.5835(6) 0.0711(4) 0.1249(3) C3 C 0.7377(18) 0.0920(13) 0.2725(9) C4 C 0.7412(18) 0.1147(11) 0.4256(9) C10 C 0.774(2) 0.1195(14) 0.6578(10) C12 C 0.491(2) 0.0828(15) 0.1986(11) H5 H 0.3912 0.0796 0.1875 C14 C 0.746(2) 0.0779(15) 0.1960(9) H6 H 0.8323 0.0725 0.1831 C15 C 0.780(2) 0.1205(12) 0.5091(9) C21 C 0.590(2) 0.0976(13) 0.2761(10) C22 C 0.9206(19) 0.1193(12) 0.6582(10) S12 S 0.9144(6) 0.1130(4) 0.8030(3) C27 C 1.012(2) 0.1165(14) 0.7362(9) H11 H 1.1114 0.1165 0.7493 C28 C 0.752(2) 0.1145(14) 0.7313(9) H12 H 0.6623 0.1123 0.7415 S2 S 1.0569(6) 0.3916(5) 0.8258(3) S3 S 0.9700(6) 0.3595(4) 0.3884(3) S5 S 0.6694(5) 0.3800(4) 0.3897(2) S6 S 1.0707(5) 0.3738(4) 0.5807(3) S10 S 0.7716(5) 0.3885(4) 0.5872(2) S11 S 0.6993(8) 0.3498(5) 0.1458(3) C5 C 0.613(2) 0.3648(17) 0.2180(11) H2 H 0.5159 0.3719 0.2060 C6 C 0.890(2) 0.3773(12) 0.5269(11) C16 C 0.700(2) 0.3657(15) 0.2956(11) C18 C 0.859(3) 0.3485(17) 0.2156(13) H7 H 0.9457 0.3418 0.2033 C19 C 0.850(2) 0.3731(12) 0.4439(11) C20 C 1.143(2) 0.3807(14) 0.7520(10) H8 H 1.2411 0.3751 0.7617 C23 C 1.049(2) 0.3813(12) 0.6770(10) C25 C 0.845(2) 0.3585(12) 0.2928(10) C29 C 0.9031(18) 0.3906(12) 0.6806(10) C30 C 0.894(2) 0.3955(17) 0.7585(10) H13 H 0.8092 0.4003 0.7729 #END