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[求助]求一晶体结构数据
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CCDC上只能申请1994年以后的结构数据，1994以前的说是要通过LICENCE连接CSD进行查找，可国内能连CSD的好像只有中科院一家。 请大侠指点，该怎么找。 我的要找的是 相关期刊：Journal of the Chemical Society, Perkin Transactions 2 1987年的第10期 首页为1509 作者姓Mahato [ Last edited by 小芝麻 on 2008-12-18 at 13:09 ] |
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waiy2001(金币+0,VIP+0):有中科院的，等着吧，呵呵
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后来找到“科学数据库”里有，可惜打不开CCDC晶体结构数据库的网址，有没有中科院的同学帮忙打开这个网址查找一下，http://citrix.ipe.ac.cn/web_app/ccdc.html 先谢过了。 |
2楼2008-12-18 12:52:22
xi2004
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waiy2001(金币+2,VIP+0):谢谢了
waiy2001(金币+2,VIP+0):谢谢了
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########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from one or more entries in # the Cambridge Structural Database and will include bibliographic, # chemical, crystal, experimental, refinement, and atomic coordinate data, # as available. # # Copyright 2008 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_FUNXAN _audit_creation_date 1988-08-15 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD FUNXAN _chemical_formula_sum 'C52 H86 O23' _chemical_formula_moiety ; C48 H78 O19,C4 H4 O2,2(H2 O1) ; _journal_coden_Cambridge 188 _journal_year 1987 _journal_page_first 1509 _journal_name_full 'J.Chem.Soc.,Perkin Trans.2 ' loop_ _publ_author_name "S.B.Mahato" "N.P.Sahu" "P.Luger" "E.Muller" _chemical_name_systematic ; Asiaticoside dihydrate dioxane solvate ; _chemical_melting_point 503.15 _cell_volume 5602.291 _exptl_crystal_density_diffrn 1.279 _exptl_special_details ; Melts with decomposition. antileprosy activity C104-C105 should be 1.522 not 1.552 ; _diffrn_ambient_temperature ? _diffrn_special_details ; The study was carried out at room temperature,in the range 283-303K ; _refine_special_details ; The dioxane and water molecules are disordered. No coordinates are retained for the former. ; #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.073 _refine_ls_wR_factor_gt 0.073 _chemical_compound_source ; leaves of Centella asiatica ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 -x,y,-z 4 1/2-x,1/2+y,-z _cell_length_a 41.46(1) _cell_length_b 7.563(4) _cell_length_c 17.988(5) _cell_angle_alpha 90 _cell_angle_beta 96.66(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.1688(1) 0.3970(7) 0.3425(3) C2 C 0.1414(1) 0.3924(6) 0.3927(3) O1 O 0.11478(8) 0.5013(5) 0.3627(2) C3 C 0.1304(1) 0.2030(7) 0.4025(3) O2 O 0.10382(7) 0.1994(5) 0.4479(2) C4 C 0.1579(1) 0.0787(7) 0.4348(3) C5 C 0.1870(1) 0.0967(6) 0.3877(2) C6 C 0.2161(1) -0.0210(7) 0.4136(3) C7 C 0.2388(1) -0.0336(8) 0.3519(3) C8 C 0.2514(1) 0.1438(7) 0.3270(3) C9 C 0.2226(1) 0.2769(7) 0.3122(3) C10 C 0.1987(1) 0.2889(6) 0.3745(3) C11 C 0.2346(1) 0.4564(9) 0.2894(4) C12 C 0.2613(2) 0.444(1) 0.2392(5) C13 C 0.2766(1) 0.3012(8) 0.2227(3) C14 C 0.2674(1) 0.1195(7) 0.2509(3) C15 C 0.2977(1) -0.0014(8) 0.2657(3) C16 C 0.3213(1) 0.0073(9) 0.2060(3) C17 C 0.3326(1) 0.1992(9) 0.1970(3) C18 C 0.3031(1) 0.316(1) 0.1697(3) C19 C 0.2909(1) 0.282(2) 0.0852(4) C20 C 0.3186(2) 0.303(2) 0.0369(4) C21 C 0.3068(2) 0.262(4) -0.0464(5) C22 C 0.3460(2) 0.180(2) 0.0623(4) C23 C 0.3596(1) 0.208(1) 0.1432(3) C24 C 0.1444(1) -0.1099(7) 0.4276(3) O3 O 0.1360(1) -0.1610(6) 0.3517(2) C25 C 0.1666(1) 0.1104(8) 0.5197(3) C26 C 0.2140(1) 0.3830(8) 0.4462(3) C27 C 0.2774(1) 0.2152(8) 0.3887(3) C28 C 0.2436(1) 0.030(1) 0.1897(3) C29 C 0.3487(1) 0.2697(8) 0.2710(3) O4 O 0.3423(1) 0.4081(7) 0.3003(3) C30 C 0.2630(2) 0.413(2) 0.0594(9) O5 O 0.37330(8) 0.1646(5) 0.3012(2) C31 C 0.3897(1) 0.2209(7) 0.3710(2) C32 C 0.4072(1) 0.0629(8) 0.4069(3) O6 O 0.3844(1) -0.0613(7) 0.4262(3) C33 C 0.4300(1) 0.1188(8) 0.4763(3) O7 O 0.4512(1) -0.0229(7) 0.5001(3) C34 C 0.4510(1) 0.2737(8) 0.4577(3) O8 O 0.47105(8) 0.3300(6) 0.5230(2) C35 C 0.4292(1) 0.4218(7) 0.4236(3) O9 O 0.41201(7) 0.3548(5) 0.3548(2) C36 C 0.4458(1) 0.5944(7) 0.4083(3) O10 O 0.47339(8) 0.5638(6) 0.3679(2) C37 C 0.4887(1) 0.7221(8) 0.3547(3) C38 C 0.5216(1) 0.6826(9) 0.3294(3) O11 O 0.54250(9) 0.6072(8) 0.3898(3) C39 C 0.5370(1) 0.8530(8) 0.3045(3) O12 O 0.56793(8) 0.8155(6) 0.2796(2) C40 C 0.5141(1) 0.947(1) 0.2454(3) C41 C 0.4820(2) 0.979(1) 0.2781(5) C42 C 0.4571(3) 1.069(3) 0.223(1) O13 O 0.4522(2) 0.994(3) 0.1565(5) O14 O 0.46902(9) 0.8117(9) 0.2967(3) O15 O 0.5272(1) 1.1153(7) 0.2289(3) C43 C 0.5317(2) 1.140(1) 0.1523(5) C44 C 0.5306(4) 1.337(2) 0.1380(7) C45 C 0.5601(8) 1.431(1) 0.1777(6) O16 O 0.5290(2) 1.365(1) 0.0580(4) O17 O 0.5557(5) 1.613(1) 0.1577(5) C46 C 0.5896(4) 1.350(2) 0.1589(5) O18 O 0.6162(4) 1.430(2) 0.1983(6) C47 C 0.5889(2) 1.152(1) 0.1763(4) C48 C 0.6179(3) 1.058(3) 0.1538(8) O19 O 0.5610(1) 1.0720(7) 0.1358(2) O20 O 0.3751(3) 0.727(2) 0.2994(7) O21 O 0.5332(5) 1.799(4) 0.031(1) H1 H 0.16100 0.35800 0.29000 H2 H 0.17700 0.52800 0.33300 H3 H 0.15300 0.44700 0.44700 H4 H 0.10500 0.42800 0.33500 H5 H 0.12100 0.14000 0.35100 H6 H 0.11200 0.23900 0.50000 H7 H 0.17700 0.05700 0.33600 H8 H 0.20200 -0.15600 0.41800 H9 H 0.22600 0.05300 0.46500 H10 H 0.25800 -0.10800 0.37000 H11 H 0.22700 -0.10300 0.29800 H12 H 0.21000 0.21400 0.26800 H13 H 0.21800 0.55700 0.27000 H14 H 0.24400 0.52500 0.33700 H15 H 0.30600 0.04400 0.31500 H16 H 0.29000 -0.12800 0.26800 H17 H 0.30600 -0.03700 0.15200 H18 H 0.34100 -0.06900 0.22100 H19 H 0.31200 0.44200 0.17300 H20 H 0.28200 0.15700 0.07900 H21 H 0.32800 0.43100 0.04800 H22 H 0.29900 0.13100 -0.05300 H23 H 0.28800 0.33600 -0.06900 H24 H 0.32500 0.27400 -0.07900 H25 H 0.33700 0.05300 0.05800 H26 H 0.36400 0.18700 0.02800 H27 H 0.37900 0.12200 0.16400 H28 H 0.37100 0.32900 0.14700 H29 H 0.16100 -0.21600 0.44800 H30 H 0.12600 -0.12200 0.44900 H31 H 0.12100 -0.27900 0.35200 H32 H 0.18500 0.05100 0.53200 H33 H 0.17500 0.23500 0.52600 H34 H 0.14800 0.09900 0.55000 H35 H 0.23400 0.30100 0.48200 H36 H 0.22100 0.50700 0.43600 H37 H 0.19800 0.38800 0.48500 H38 H 0.29800 0.12700 0.40900 H39 H 0.26800 0.22800 0.43700 H40 H 0.28500 0.33300 0.37400 H41 H 0.21800 0.10400 0.18200 H42 H 0.23700 -0.08700 0.20700 H43 H 0.25300 0.01600 0.14100 H44 H 0.24500 0.39900 0.09100 H45 H 0.27200 0.53700 0.06400 H46 H 0.25500 0.39000 0.00600 H47 H 0.37100 0.26100 0.40600 H48 H 0.42100 0.00700 0.37000 H49 H 0.37000 -0.10000 0.38100 H50 H 0.41900 0.14100 0.53300 H51 H 0.46600 0.01400 0.54600 H52 H 0.46800 0.24900 0.41800 H53 H 0.41100 0.46800 0.45800 H54 H 0.42700 0.68300 0.38400 H55 H 0.45300 0.65300 0.45800 H56 H 0.50000 0.80100 0.40700 H57 H 0.51600 0.59800 0.27100 H58 H 0.57300 0.63400 0.38900 H59 H 0.54000 0.93500 0.35000 H60 H 0.56500 0.73100 0.23600 H61 H 0.51100 0.87200 0.19800 H62 H 0.48700 1.05400 0.32500 H63 H 0.43600 1.06500 0.24500 H64 H 0.46300 1.19400 0.21700 H65 H 0.46000 0.88900 0.13300 H66 H 0.51300 1.40300 0.16100 H67 H 0.56300 1.41600 0.23500 H68 H 0.55400 1.63000 0.10100 H69 H 0.59200 1.36200 0.10100 H70 H 0.63700 1.34700 0.20500 H71 H 0.58800 1.13700 0.23200 H72 H 0.61900 1.06600 0.10000 H73 H 0.63900 1.10800 0.18200 H74 H 0.61700 0.92700 0.16900 #END [ Last edited by xi2004 on 2008-12-18 at 17:50 ] |
3楼2008-12-18 17:46:44
4楼2008-12-18 20:40:45