#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014337.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_2014337 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first m1 _journal_page_last m3 _publ_section_title ; Monoclinic and triclinic concomitant polymorphs of di-\m-pyridazine-1\k^2^N:2\kN'-bis[(saccharinato)silver(I)] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hamamci, Sevim' 'Yilmaz, Veysel T.' 'B\"uy\"ukg\"ung\"or, Orhan' _chemical_name_common ; di-\m-pyridazine-1\k^2^N:2\kN'-bis[(saccharinato)silver(I)] ; _chemical_formula_moiety 'C22 H16 Ag2 N6 O6 S2' _chemical_formula_sum 'C22 H16 Ag2 N6 O6 S2' _chemical_formula_iupac '[Ag2 (C7 H4 N O3 S)2 (C4 H4 N2)2]' _chemical_formula_weight 740.27 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.2388(5) _cell_length_b 22.3068(11) _cell_length_c 7.7746(5) _cell_angle_alpha 90.00 _cell_angle_beta 108.884(5) _cell_angle_gamma 90.00 _cell_volume 1187.83(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 2.070 _diffrn_ambient_temperature 100(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.7094(3) 0.65178(10) 0.7564(3) 0.0176(4) Uani d . 1 . . C C2 0.7278(4) 0.69917(10) 0.8754(3) 0.0207(4) Uani d . 1 . . C H2 0.6863 0.7376 0.8344 0.025 Uiso calc R 1 . . H C3 0.8116(4) 0.68651(11) 1.0601(3) 0.0224(5) Uani d . 1 . . C H3 0.8252 0.7170 1.1448 0.027 Uiso calc R 1 . . H C4 0.8751(4) 0.62883(12) 1.1196(3) 0.0224(5) Uani d . 1 . . C H4 0.9306 0.6216 1.2435 0.027 Uiso calc R 1 . . H C5 0.8571(3) 0.58186(11) 0.9971(3) 0.0200(4) Uani d . 1 . . C H5 0.9001 0.5434 1.0370 0.024 Uiso calc R 1 . . H C6 0.7728(3) 0.59448(10) 0.8138(3) 0.0177(4) Uani d . 1 . . C C7 0.7424(3) 0.55245(11) 0.6561(3) 0.0189(4) Uani d . 1 . . C C8 0.7745(4) 0.41229(11) 0.3371(3) 0.0211(4) Uani d . 1 . . C H8 0.8014 0.4303 0.4504 0.025 Uiso calc R 1 . . H C9 0.8392(4) 0.35369(11) 0.3293(3) 0.0213(5) Uani d . 1 . . C H9 0.9063 0.3328 0.4345 0.026 Uiso calc R 1 . . H C10 0.8003(4) 0.32821(10) 0.1613(3) 0.0212(5) Uani d . 1 . . C H10 0.8407 0.2894 0.1475 0.025 Uiso calc R 1 . . H C11 0.6975(4) 0.36278(10) 0.0118(3) 0.0206(4) Uani d . 1 . . C H11 0.6700 0.3461 -0.1035 0.025 Uiso calc R 1 . . H N1 0.6654(3) 0.58094(9) 0.4932(2) 0.0194(4) Uani d . 1 . . N N2 0.6768(3) 0.44337(9) 0.1910(3) 0.0194(4) Uani d . 1 . . N N3 0.6367(3) 0.41804(9) 0.0249(2) 0.0192(4) Uani d . 1 . . N O1 0.4175(3) 0.66446(8) 0.4442(2) 0.0242(4) Uani d . 1 . . O O2 0.7448(3) 0.68941(7) 0.4478(2) 0.0232(3) Uani d . 1 . . O O3 0.7824(3) 0.49898(7) 0.6746(2) 0.0248(4) Uani d . 1 . . O S1 0.62333(8) 0.65133(2) 0.51645(7) 0.01779(12) Uani d . 1 . . S Ag1 0.55623(3) 0.535018(7) 0.22747(2) 0.02210(8) Uani d . 1 . . Ag 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 C1 0.0198(11) 0.0203(11) 0.0127(9) -0.0007(8) 0.0052(8) -0.0006(8) C2 0.0237(11) 0.0193(10) 0.0196(10) 0.0010(9) 0.0077(9) -0.0024(8) C3 0.0249(12) 0.0261(12) 0.0166(10) -0.0031(9) 0.0072(9) -0.0074(9) C4 0.0235(12) 0.0297(12) 0.0138(10) -0.0017(9) 0.0056(9) -0.0013(9) C5 0.0237(12) 0.0205(11) 0.0154(10) 0.0005(9) 0.0056(9) 0.0020(8) C6 0.0206(11) 0.0169(10) 0.0158(10) -0.0021(8) 0.0064(8) -0.0014(8) C7 0.0211(11) 0.0204(11) 0.0138(10) -0.0023(9) 0.0040(8) -0.0007(8) C8 0.0232(11) 0.0225(11) 0.0162(10) -0.0003(9) 0.0044(9) -0.0007(8) C9 0.0212(11) 0.0233(11) 0.0183(10) 0.0012(9) 0.0049(9) 0.0021(9) C10 0.0222(11) 0.0176(10) 0.0246(11) 0.0006(8) 0.0086(9) -0.0010(8) C11 0.0240(11) 0.0208(11) 0.0177(10) -0.0006(9) 0.0077(9) -0.0039(8) N1 0.0286(10) 0.0167(9) 0.0115(8) 0.0013(7) 0.0046(7) -0.0013(7) N2 0.0232(10) 0.0201(9) 0.0144(8) -0.0003(8) 0.0052(7) -0.0020(7) N3 0.0220(10) 0.0214(9) 0.0139(8) -0.0003(7) 0.0051(7) -0.0015(7) O1 0.0255(9) 0.0275(9) 0.0177(8) 0.0053(7) 0.0044(7) 0.0009(6) O2 0.0324(9) 0.0199(8) 0.0199(8) 0.0016(7) 0.0119(7) 0.0042(6) O3 0.0375(10) 0.0163(8) 0.0191(8) 0.0032(7) 0.0073(7) 0.0002(6) S1 0.0240(3) 0.0167(3) 0.0124(2) 0.0021(2) 0.0055(2) 0.00056(18) Ag1 0.03251(13) 0.01815(11) 0.01322(11) 0.00155(6) 0.00402(8) -0.00151(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.382(3) ? C1 C2 . 1.383(3) ? C1 S1 . 1.765(2) ? C2 C3 . 1.395(3) ? C2 H2 . 0.9300 ? C3 C4 . 1.394(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.393(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.386(3) ? C5 H5 . 0.9300 ? C6 C7 . 1.502(3) ? C7 O3 . 1.225(3) ? C7 N1 . 1.364(3) ? C8 N2 . 1.324(3) ? C8 C9 . 1.396(3) ? C8 H8 . 0.9300 ? C9 C10 . 1.367(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.393(3) ? C10 H10 . 0.9300 ? C11 N3 . 1.324(3) ? C11 H11 . 0.9300 ? N1 S1 . 1.621(2) ? N2 N3 . 1.352(3) ? O1 S1 . 1.4420(18) ? O2 S1 . 1.4435(17) ? N1 Ag1 . 2.2099(18) yes N2 Ag1 . 2.276(2) yes N3 Ag1 3_665 2.2632(19) yes _cod_database_code 2014337