#------------------------------------------------------------------------------ #$Date: 2015-02-25 11:08:35 +0200 (Wed, 25 Feb 2015) $ #$Revision: 132407 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/07/4030717.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_4030717 loop_ _publ_author_name 'Jaber, F.' 'Charbonnier, F.' 'Faure, R.' _publ_section_title ; Crystal structure of ammine silver(I) p-nitrobenzoate ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 25 _journal_page_last 33 _journal_volume 32 _journal_year 1995 _chemical_formula_sum 'C14 H11 Ag2 N3 O8' _chemical_formula_weight 564.9 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.64(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.141(3) _cell_length_b 6.459(1) _cell_length_c 12.219(1) _cell_volume 1614.3(4) _diffrn_ambient_temperature 290 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 2.11 _exptl_crystal_density_diffrn 2.32 _refine_ls_number_parameters 126 _refine_ls_number_reflns 2340 _refine_ls_R_factor_gt 0.039 _refine_ls_wR_factor_gt 0.039 _[local]_cod_data_source_file EJSSIC-1995-32-25-33.cif _[local]_cod_data_source_block C14H11N3O8Ag2 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 4030717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ag1 Ag Uiso 0.00000 0.00000 0.00000 1.000 0.0391(9) Ag2 Ag Uiso 0.00000 0.1199(8) -0.25000 1.000 0.0583(13) O1 O Uiso 0.0530(10) 0.274(4) 0.045(2) 1.000 0.042(8) O2 O Uiso 0.062(2) 0.361(5) -0.128(2) 1.000 0.049(9) O3 O Uiso 0.196(2) 1.192(5) 0.252(3) 1.000 0.058(9) O4 O Uiso 0.238(2) 1.219(6) 0.111(3) 1.000 0.080(10) N N Uiso 0.00000 -0.214(8) -0.25000 1.000 0.063(13) N1 N Uiso 0.205(2) 1.129(6) 0.163(3) 1.000 0.043(9) C1 C Uiso 0.072(2) 0.389(6) -0.024(3) 1.000 0.033(8) C2 C Uiso 0.109(2) 0.579(6) 0.026(3) 1.000 0.032(8) C3 C Uiso 0.143(2) 0.696(7) -0.036(3) 1.000 0.041(9) C4 C Uiso 0.175(2) 0.876(7) 0.008(3) 1.000 0.041(9) C5 C Uiso 0.173(2) 0.936(6) 0.116(3) 1.000 0.032(8) C6 C Uiso 0.141(2) 0.820(6) 0.180(3) 1.000 0.034(9) C7 C Uiso 0.110(2) 0.641(6) 0.135(3) 1.000 0.033(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ag1 O1 180.00 . 3_555 yes O2 Ag2 N 132.2(8) . . yes O2 Ag2 O2 95.6(11) . 2_554 yes O2 Ag2 N 132.2(8) 2_554 . yes Ag1 O1 C1 124(2) . . yes Ag2 O2 C1 132(3) . . yes O3 N1 O4 123(4) . . yes O3 N1 C5 118(4) . . yes O4 N1 C5 118(4) . . yes O1 C1 O2 126(4) . . yes O1 C1 C2 116(3) . . yes O2 C1 C2 118(4) . . yes C1 C2 C3 121(3) . . no C1 C2 C7 121(4) . . no C3 C2 C7 119(4) . . no C2 C3 C4 121(3) . . no C3 C4 C5 118(4) . . no N1 C5 C4 119(4) . . yes N1 C5 C6 119(3) . . yes C4 C5 C6 122(4) . . no C5 C6 C7 119(3) . . no C2 C7 C6 121(4) . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O1 2.09(3) . yes Ag1 O1 2.09(2) 3_555 yes Ag2 O2 2.32(3) . yes Ag2 N 2.16(5) . yes Ag2 O2 2.32(3) 2_554 yes O1 C1 1.26(5) . yes O2 C1 1.25(4) . yes O3 N1 1.22(5) . yes O4 N1 1.21(6) . yes N1 C5 1.47(6) . yes C1 C2 1.50(6) . no C2 C3 1.39(6) . no C2 C7 1.39(5) . no C3 C4 1.38(6) . no C4 C5 1.39(5) . no C5 C6 1.38(6) . no C6 C7 1.37(6) . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_publ_flag N Ag2 O2 C1 -56(5) . no O2 Ag2 O2 C1 124(4) 2_554 no Ag1 O1 C1 O2 1(6) . no Ag1 O1 C1 C2 180(2) . no Ag2 O2 C1 O1 6(7) . no Ag2 O2 C1 C2 -173(3) . no O3 N1 C5 C4 171(4) . no O3 N1 C5 C6 -8(6) . no O4 N1 C5 C4 -8(6) . no O4 N1 C5 C6 173(4) . no O1 C1 C2 C3 168(4) . no O1 C1 C2 C7 -12(6) . no O2 C1 C2 C3 -14(6) . no O2 C1 C2 C7 167(4) . no C1 C2 C3 C4 177(4) . no C7 C2 C3 C4 -3(6) . no C1 C2 C7 C6 -177(4) . no C3 C2 C7 C6 3(6) . no C2 C3 C4 C5 1(6) . no C3 C4 C5 N1 -178(4) . no C3 C4 C5 C6 1(6) . no N1 C5 C6 C7 179(4) . no C4 C5 C6 C7 0(6) . no C5 C6 C7 C2 -2(6) . no