#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301069.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_4301069 loop_ _publ_author_name 'Debojyoti Lahiri' 'Tuhin Bhowmick' 'Biswarup Pathak' 'Oottikkal Shameema' 'Ashis K. Patra' 'Suryanarayanarao Ramakumar' 'Akhil R. Chakravarty' _publ_section_title ; Anaerobic Photocleavage of DNA in Red Light by Dicopper(II) Complexes of 3,3'-Dithiodipropionic Acid ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 339 _journal_page_last 349 _journal_volume 48 _journal_year 2009 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.032(6) _cell_angle_beta 82.108(6) _cell_angle_gamma 72.608(5) _cell_length_a 10.007(3) _cell_length_b 10.415(3) _cell_length_c 10.684(3) _cell_volume 991.7(5) _[local]_cod_data_source_file ic800806j_si_004.cif _[local]_cod_data_source_block arc1 _cod_original_cell_volume 991.669 _cod_database_code 4301069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu 0.45340(9) 0.08729(9) 0.33719(8) S1 S 0.0842(2) 0.7653(2) 0.3045(2) S2 S 0.0321(2) 0.7086(3) 0.5029(2) O3 O 0.3874(5) 0.9466(5) 0.5528(4) O1 O 0.3646(5) 0.2626(5) 0.3730(4) O4 O 0.3076(6) 0.8147(6) 0.7395(5) N1 N 0.5451(6) -0.0850(6) 0.2818(5) N2 N 0.3034(6) 0.1073(7) 0.2179(5) O2 O 0.3913(7) 0.4014(6) 0.1635(5) C12 C 0.4696(8) -0.0966(8) 0.1920(6) C11 C 0.3397(8) 0.0069(8) 0.1582(6) C18 C 0.3024(8) 0.8757(7) 0.6177(7) C4 C 0.5137(9) -0.2044(8) 0.1351(7) C16 C 0.1746(9) 0.7192(8) 0.5792(7) H16A H 0.1616 0.6813 0.6758 H16B H 0.2607 0.6589 0.5542 C1 C 0.6644(8) -0.1801(8) 0.3170(7) H1 H 0.7173 -0.1719 0.3774 C10 C 0.1815(9) 0.2042(9) 0.1898(8) H10 H 0.1559 0.2741 0.2302 C15 C 0.1596(9) 0.5993(9) 0.2734(8) H15A H 0.0949 0.5406 0.3100 H15B H 0.1660 0.6200 0.1771 C6 C 0.3054(11) -0.1050(11) 0.0060(8) H6 H 0.2516 -0.1078 -0.0569 C14 C 0.3000(9) 0.5128(8) 0.3276(8) H14A H 0.2932 0.4813 0.4248 H14B H 0.3645 0.5721 0.2981 C7 C 0.2555(9) 0.0030(10) 0.0634(7) C3 C 0.6412(10) -0.3036(9) 0.1753(8) H3 H 0.6760 -0.3771 0.1396 C17 C 0.1911(9) 0.8671(8) 0.5420(8) H17A H 0.1023 0.9299 0.5586 H17B H 0.2139 0.9015 0.4467 C5 C 0.4265(11) -0.2033(11) 0.0383(8) H5 H 0.4556 -0.2729 -0.0024 C9 C 0.0885(9) 0.2055(11) 0.1009(9) H9 H 0.0017 0.2728 0.0858 C13 C 0.3578(8) 0.3829(8) 0.2824(8) C2 C 0.7157(9) -0.2928(8) 0.2684(8) H2 H 0.7997 -0.3606 0.2983 C8 C 0.1277(10) 0.1073(11) 0.0380(8) H8 H 0.0686 0.1094 -0.0231 Cu1 Cu 0.5466 0.91271 0.66281 S1 S 0.9158 0.2347 0.6955 S2 S 0.9679 0.2914 0.4971 O3 O 0.6126 0.0534 0.4472 O1 O 0.6354 0.7374 0.627 O4 O 0.6924 0.1853 0.2605 N1 N 0.4549 1.085 0.7182 N2 N 0.6966 0.8927 0.7821 O2 O 0.6087 0.5986 0.8365 C12 C 0.5304 1.0966 0.808 C11 C 0.6603 0.9931 0.8418 C18 C 0.6976 0.1243 0.3823 C4 C 0.4863 1.2044 0.8649 C16 C 0.8254 0.2808 0.4208 H16A H 0.8384 0.3187 0.3242 H16B H 0.7393 0.3411 0.4458 C1 C 0.3356 1.1801 0.683 H1 H 0.2827 1.1719 0.6226 C10 C 0.8185 0.7958 0.8102 H10 H 0.8441 0.7259 0.7698 C15 C 0.8404 0.4007 0.7266 H15A H 0.9051 0.4594 0.69 H15B H 0.834 0.38 0.8229 C6 C 0.6946 1.105 0.994 H6 H 0.7484 1.1078 1.0569 C14 C 0.7 0.4872 0.6724 H14A H 0.7068 0.5187 0.5752 H14B H 0.6355 0.4279 0.7019 C7 C 0.7445 0.997 0.9366 C3 C 0.3588 1.3036 0.8247 H3 H 0.324 1.3771 0.8604 C17 C 0.8089 0.1329 0.458 H17A H 0.8977 0.0701 0.4414 H17B H 0.7861 0.0985 0.5533 C5 C 0.5735 1.2033 0.9617 H5 H 0.5444 1.2729 1.0024 C9 C 0.9115 0.7945 0.8991 H9 H 0.9983 0.7272 0.9142 C13 C 0.6422 0.6171 0.7176 C2 C 0.2843 1.2928 0.7316 H2 H 0.2003 1.3606 0.7017 C8 C 0.8723 0.8927 0.962 H8 H 0.9314 0.8906 1.0231 Cu1 Cu 0.4534 1.08729 0.33719 Cu1 Cu 0.5466 -0.08729 0.66281 O3 O 0.3874 -0.0534 0.5528 O3 O 0.6126 1.0534 0.4472 O5 O 0.2398(6) 0.5817(6) -0.0591(5)