#------------------------------------------------------------------------------ #$Date: 2013-06-28 11:09:54 +0300 (Fri, 28 Jun 2013) $ #$Revision: 86373 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/95/7109511.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7109511 loop_ _publ_author_name 'Yi Wang' 'Minjie Li' 'Yumo Zhang' 'Jin Yang' 'Shaoyin Zhu' 'Lan Sheng' 'Xudong Wang' 'Bing Yang' 'Sean Xiao-An Zhang' _publ_section_title ; Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer ; _journal_name_full Chem.Commun. _journal_page_first 6587 _journal_volume 49 _journal_year 2013 _chemical_formula_sum 'C18 H16 N2 O3' _chemical_formula_weight 308.330 _space_group_IT_number 14 _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 12-05-14 _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_update_record 12-05-14 _cell_angle_alpha 90.000(5) _cell_angle_beta 102.223(5) _cell_angle_gamma 90.000(5) _cell_formula_units_Z 4 _cell_length_a 8.578(5) _cell_length_b 17.638(5) _cell_length_c 10.333(5) _cell_volume 1527.9(12) _refine_ls_R_factor_all 0.070 _[local]_cod_data_source_file c3cc42747a-1.cif _[local]_cod_data_source_block 120415-wx01-kwq _[local]_cod_cif_authors_sg_Hall -P_2ybc _cod_database_code 7109511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, 0.500+y, 0.500-z' 3 '-x, -y, -z' 4 'x, 0.500-y, 0.500+z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0334(5) 0.0673(8) 0.0424(6) -0.0011(5) 0.0098(4) -0.0102(5) N1 0.0340(6) 0.0467(8) 0.0425(7) 0.0001(6) 0.0071(5) -0.0021(6) O2 0.0389(7) 0.1418(16) 0.0638(9) -0.0010(8) 0.0132(6) -0.0238(9) N2 0.0384(7) 0.0704(10) 0.0474(8) -0.0029(7) 0.0013(6) -0.0019(7) O3 0.0499(8) 0.1568(17) 0.0609(8) -0.0212(9) -0.0066(6) -0.0233(9) C7 0.0350(7) 0.0388(8) 0.0439(8) 0.0007(6) 0.0089(6) -0.0005(6) C18 0.0359(7) 0.0372(8) 0.0381(8) 0.0017(6) 0.0078(6) -0.0015(6) C11 0.0367(8) 0.0461(9) 0.0452(8) -0.0010(7) 0.0097(6) -0.0046(7) C14 0.0393(8) 0.0506(10) 0.0484(9) 0.0020(7) 0.0127(7) 0.0011(7) C8 0.0390(8) 0.0452(9) 0.0508(9) 0.0038(7) 0.0091(7) -0.0076(7) C13 0.0342(7) 0.0383(8) 0.0424(8) 0.0008(6) 0.0081(6) -0.0014(6) C12 0.0357(8) 0.0474(9) 0.0441(8) -0.0005(7) 0.0096(6) -0.0045(7) C6 0.0382(8) 0.0399(8) 0.0411(8) -0.0013(6) 0.0064(6) 0.0007(6) C15 0.0564(10) 0.0608(11) 0.0412(9) 0.0039(8) 0.0171(7) -0.0020(8) C17 0.0346(7) 0.0450(9) 0.0430(8) 0.0008(7) 0.0038(6) -0.0001(7) C4 0.0586(11) 0.0648(13) 0.0616(11) 0.0035(9) 0.0103(9) -0.0225(9) C2 0.0428(9) 0.0623(12) 0.0591(11) -0.0069(8) -0.0013(8) -0.0025(9) C5 0.0428(8) 0.0431(9) 0.0504(9) 0.0004(7) 0.0084(7) -0.0070(7) C16 0.0504(9) 0.0564(11) 0.0388(8) 0.0023(8) 0.0039(7) -0.0027(7) C1 0.0387(8) 0.0573(11) 0.0479(9) -0.0024(7) 0.0067(7) -0.0002(8) C9 0.0486(9) 0.0807(14) 0.0567(10) -0.0018(9) 0.0185(8) -0.005(1) C10 0.0593(11) 0.0557(12) 0.0809(13) 0.0163(9) 0.0061(10) -0.0145(10) C3 0.0634(12) 0.0622(13) 0.0601(11) -0.0065(9) -0.0033(9) -0.0193(9) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv O1 O 0.5520(1) 0.0892(1) 0.5219(1) 1.000 4 e d Uani 0.0474(3) H1A H 0.4551 0.0839 0.5106 1.000 4 e calc Uiso 0.07100 N1 N 1.2948(1) 0.1201(1) 0.6684(1) 1.000 4 e d Uani 0.0412(3) O2 O 0.2682(1) 0.0761(1) 0.3669(1) 1.000 4 e d Uani 0.0811(5) N2 N 0.3241(2) 0.0577(1) 0.2729(1) 1.000 4 e d Uani 0.0532(4) O3 O 0.2411(2) 0.0354(1) 0.1701(1) 1.000 4 e d Uani 0.0919(6) C7 C 1.1444(2) 0.1286(1) 0.6695(1) 1.000 4 e d Uani 0.0391(3) C18 C 0.5971(2) 0.0796(1) 0.4064(1) 1.000 4 e d Uani 0.0370(3) C11 C 1.0276(2) 0.1019(1) 0.5568(2) 1.000 4 e d Uani 0.0425(4) H11 H 1.0685 0.0775 0.4915 1.000 4 e calc Uiso 0.05100 C14 C 0.8158(2) 0.0726(1) 0.2943(2) 1.000 4 e d Uani 0.0456(4) H14 H 0.9245 0.0759 0.2966 1.000 4 e calc Uiso 0.05500 C8 C 1.1133(2) 0.1698(1) 0.7921(2) 1.000 4 e d Uani 0.0451(4) C13 C 0.7619(2) 0.0854(1) 0.4101(1) 1.000 4 e d Uani 0.0383(3) C12 C 0.8695(2) 0.1076(1) 0.5340(2) 1.000 4 e d Uani 0.0423(4) H12 H 0.8242 0.1269 0.6013 1.000 4 e calc Uiso 0.05100 C6 C 1.3830(2) 0.1531(1) 0.7864(2) 1.000 4 e d Uani 0.0400(4) C15 C 0.7132(2) 0.0553(1) 0.1756(2) 1.000 4 e d Uani 0.0518(4) H15 H 0.7529 0.0467 0.0998 1.000 4 e calc Uiso 0.06200 C17 C 0.4956(2) 0.0629(1) 0.2846(2) 1.000 4 e d Uani 0.0415(4) C4 C 1.3489(2) 0.2193(1) 0.9804(2) 1.000 4 e d Uani 0.0620(5) H4 H 1.2836 0.2394 1.0331 1.000 4 e calc Uiso 0.07400 C2 C 1.6109(2) 0.1945(1) 0.9414(2) 1.000 4 e d Uani 0.0565(5) H2 H 1.7210 0.1990 0.9689 1.000 4 e calc Uiso 0.06800 C5 C 1.2841(2) 0.1834(1) 0.8628(2) 1.000 4 e d Uani 0.0457(4) C16 C 0.5528(2) 0.0509(1) 0.1708(2) 1.000 4 e d Uani 0.0494(4) H16 H 0.4826 0.0398 0.0914 1.000 4 e calc Uiso 0.05900 C1 C 1.5477(2) 0.1576(1) 0.8246(2) 1.000 4 e d Uani 0.0483(4) H1 H 1.6132 0.1364 0.7731 1.000 4 e calc Uiso 0.05800 C9 C 1.0250(2) 0.1191(1) 0.8745(2) 1.000 4 e d Uani 0.0609(5) H9A H 0.9171 0.1115 0.8273 1.000 4 e calc Uiso 0.09100 H9B H 1.0248 0.1432 0.9578 1.000 4 e calc Uiso 0.09100 H9C H 1.0781 0.0710 0.8899 1.000 4 e calc Uiso 0.09100 C10 C 1.0251(2) 0.2453(1) 0.7581(2) 1.000 4 e d Uani 0.0666(5) H10A H 0.9170 0.2355 0.7133 1.000 4 e calc Uiso 0.10000 H10B H 1.0776 0.2745 0.7016 1.000 4 e calc Uiso 0.10000 H10C H 1.0255 0.2730 0.8381 1.000 4 e calc Uiso 0.10000 C3 C 1.5133(2) 0.2249(1) 1.0182(2) 1.000 4 e d Uani 0.0643(5) H3 H 1.5586 0.2497 1.0966 1.000 4 e calc Uiso 0.07700 loop_ _atom_type_symbol _atom_type_radius_bond O 1.200 H 1.200 N 1.200 C 1.200