#------------------------------------------------------------------------------ #$Date: 2008-02-08 10:23:56 +0000 (Fri, 08 Feb 2008) $ #$Revision: 101 $ #$URL: svn://www.crystallography.net/cod/cif/2/2204551.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_2204551 loop_ _publ_author_name 'Bjernemose, Jens K.' 'Raithby, Paul R.' 'Toftlund, Hans' _publ_section_title ; (2,2'-Bipyridine)dichlorogold(III) nitrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m1719 _journal_page_last m1721 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Au Cl2 (C10 H8 N2)] N1 O3' _chemical_formula_moiety 'C10 H8 Au1 Cl2 N2 +, N1 O3 -' _chemical_formula_sum 'C10 H8 Au Cl2 N3 O3' _chemical_formula_weight 486.06 _chemical_name_systematic ; (2,2'-Bipyridine)dichlorogold(III) nitrate ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 96.5620(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.9240(2) _cell_length_b 14.0460(4) _cell_length_c 13.0560(4) _cell_measurement_reflns_used 6608 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.91 _cell_volume 1261.44(6) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997-2000)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK ' _computing_molecular_graphics 'X-SEED (Barbour, 2001)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'DIRDIF99 (Beurskens et al., 1999)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 10491 _diffrn_reflns_theta_full 26 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_min 3.8 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 12.092 _exptl_absorpt_correction_T_max 0.544 _exptl_absorpt_correction_T_min 0.461 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 2.559 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.542 _refine_diff_density_min -0.96 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 1247 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0351 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0222P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.0526 _reflns_number_gt 1097 _reflns_number_total 1247 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ng6054.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_type_symbol Au1 0.5 0.330309(19) 0.25 0.03725(13) Uani d S 1 Au N1 0.4035(6) 0.4405(3) 0.1574(3) 0.0347(10) Uani d . 1 N N2 0 0.3842(5) 0.25 0.0448(15) Uani d S 1 N O1 0 0.4719(4) 0.25 0.0720(17) Uani d S 1 O O2 0.1008(7) 0.3406(3) 0.3192(4) 0.0684(13) Uani d . 1 O Cl1 0.3870(3) 0.21547(11) 0.13868(13) 0.0662(4) Uani d . 1 Cl C2 0.4463(7) 0.5274(3) 0.1986(4) 0.0352(11) Uani d . 1 C C3 0.3881(8) 0.6077(4) 0.1435(4) 0.0467(14) Uani d . 1 C H3 0.4177 0.6688 0.1722 0.056 Uiso calc R 1 H C4 0.2864(8) 0.5996(4) 0.0462(5) 0.0519(15) Uani d . 1 C H4 0.2466 0.6548 0.0074 0.062 Uiso calc R 1 H C5 0.2437(7) 0.5101(4) 0.0065(4) 0.0481(13) Uani d . 1 C H5 0.1751 0.5034 -0.0604 0.058 Uiso calc R 1 H C6 0.2995(8) 0.4317(4) 0.0628(4) 0.0425(12) Uani d . 1 C H6 0.2659 0.3703 0.0361 0.051 Uiso calc R 1 H 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 Au1 0.03767(19) 0.03693(19) 0.03505(18) 0 -0.00486(12) 0 N1 0.035(2) 0.034(2) 0.034(2) 0.0018(19) 0.0003(19) 0.0035(19) N2 0.045(4) 0.043(4) 0.046(4) 0 0.004(3) 0 O1 0.079(4) 0.049(4) 0.090(5) 0 0.020(4) 0 O2 0.073(3) 0.072(3) 0.056(3) 0.011(2) -0.008(2) 0.017(2) Cl1 0.0814(11) 0.0485(9) 0.0632(10) -0.0002(8) -0.0159(9) -0.0147(8) C2 0.036(3) 0.036(3) 0.034(3) 0.001(2) 0.006(2) 0.003(2) C3 0.048(3) 0.044(3) 0.048(3) 0.005(3) 0.002(3) 0.002(3) C4 0.048(3) 0.052(4) 0.054(4) 0.016(3) 0.001(3) 0.016(3) C5 0.040(3) 0.067(4) 0.035(3) 0.005(3) -0.007(2) 0.002(3) C6 0.038(3) 0.052(3) 0.036(3) -0.001(3) -0.003(2) -0.003(3) 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 Au1 N1 2_655 2.030(4) no Au1 N1 . 2.030(4) yes Au1 Cl1 . 2.2510(15) yes Au1 Cl1 2_655 2.2510(15) no N1 C2 . 1.353(6) no N1 C6 . 1.362(6) no N2 O1 . 1.232(8) no N2 O2 2 1.239(5) no N2 O2 . 1.239(5) no C2 C3 . 1.373(7) no C2 C2 2_655 1.457(9) no C3 C4 . 1.386(8) no C3 H3 . 0.95 no C4 C5 . 1.379(8) no C4 H4 . 0.95 no C5 C6 . 1.356(7) no C5 H5 . 0.95 no C6 H6 . 0.95 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Au1 N1 . 2_655 80.6(2) yes N1 Au1 Cl1 . . 95.46(12) yes N1 Au1 Cl1 . 2_655 176.06(11) yes N1 Au1 Cl1 2_655 . 176.06(11) no N1 Au1 Cl1 2_655 2_655 95.46(12) no Cl1 Au1 Cl1 . 2_655 88.45(9) yes C2 N1 C6 . . 120.8(4) no C2 N1 Au1 . . 114.1(3) no C6 N1 Au1 . . 125.1(3) no O1 N2 O2 . 2 119.7(3) no O1 N2 O2 . . 119.7(3) no O2 N2 O2 2 . 120.7(7) no N1 C2 C3 . . 119.6(4) no N1 C2 C2 . 2_655 115.6(3) no C3 C2 C2 . 2_655 124.8(3) no C2 C3 C4 . . 120.1(5) no C2 C3 H3 . . 120 no C4 C3 H3 . . 120 no C5 C4 C3 . . 119.0(5) no C5 C4 H4 . . 120.5 no C3 C4 H4 . . 120.5 no C6 C5 C4 . . 120.0(5) no C6 C5 H5 . . 120 no C4 C5 H5 . . 120 no C5 C6 N1 . . 120.4(5) no C5 C6 H6 . . 119.8 no N1 C6 H6 . . 119.8 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 Au1 N1 C2 2_655 . -0.1(2) no Cl1 Au1 N1 C2 . . -179.6(3) no N1 Au1 N1 C6 2_655 . -178.2(5) no Cl1 Au1 N1 C6 . . 2.3(4) no C6 N1 C2 C3 . . -1.5(7) no Au1 N1 C2 C3 . . -179.8(4) no C6 N1 C2 C2 . 2_655 178.4(5) no Au1 N1 C2 C2 . 2_655 0.2(7) no N1 C2 C3 C4 . . -0.1(8) no C2 C2 C3 C4 2_655 . 180.0(6) no C2 C3 C4 C5 . . 0.5(9) no C3 C4 C5 C6 . . 0.6(8) no C4 C5 C6 N1 . . -2.2(8) no C2 N1 C6 C5 . . 2.7(8) no Au1 N1 C6 C5 . . -179.3(4) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C3 H3 O2 4 0.95 2.42 3.307(7) 156 yes C4 H4 O2 6_565 0.95 2.55 3.205(7) 126 yes C5 H5 O1 5_565 0.95 2.65 3.582(5) 167 yes C5 H5 O2 6_565 0.95 2.71 3.287(7) 120 yes C6 H6 Cl1 . 0.95 2.64 3.231(6) 121 yes C6 H6 Cl1 7 0.95 2.69 3.476(5) 141 yes