#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011781.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011781 loop_ _publ_author_name 'Sloufova, Ivana' 'Slouf, Miroslav' _publ_section_title ; (Acridine-N)trichlorogold(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 248 _journal_page_last 249 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Au Cl3 (C13 H9 N)]' _chemical_formula_moiety 'C13 H9 Au Cl3 N' _chemical_formula_sum 'C13 H9 Au Cl3 N' _chemical_formula_weight 482.53 _chemical_name_common acridine-trichlorogold(III) _chemical_name_systematic (acridine-N)trichlorogold(III) _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL97 _cell_angle_alpha 71.115(3) _cell_angle_beta 84.066(3) _cell_angle_gamma 67.921(2) _cell_formula_units_Z 2 _cell_length_a 7.6207(4) _cell_length_b 9.5869(5) _cell_length_c 10.6829(5) _cell_measurement_reflns_used 3668 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 1 _cell_volume 684.16(6) _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor 1997)' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_data_reduction 'DENZO (Otwinowski & Minor 1997) and SCALEPACK' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean .110 _diffrn_measured_fraction_theta_full .994 _diffrn_measured_fraction_theta_max .994 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_av_sigmaI/netI .046 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5224 _diffrn_reflns_theta_full 25.06 _diffrn_reflns_theta_max 25.06 _diffrn_reflns_theta_min 3.22 _exptl_absorpt_coefficient_mu 11.316 _exptl_absorpt_correction_T_max .546 _exptl_absorpt_correction_T_min .102 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(NUMERIC; Nonius, 1999)' _exptl_crystal_colour 'dark orange' _exptl_crystal_density_diffrn 2.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 448 _exptl_crystal_size_max .21 _exptl_crystal_size_mid .11 _exptl_crystal_size_min .06 _refine_diff_density_max .99 _refine_diff_density_min -1.20 _refine_ls_extinction_coef .0058(5) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 2413 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all .028 _refine_ls_R_factor_gt .025 _refine_ls_shift/su_max .034 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.3962P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .059 _reflns_number_gt 2229 _reflns_number_total 2413 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1055.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011781 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Au1 .13330(2) .17696(2) .321553(17) .03418(11) Uani d . 1 . . Au Cl1 -.14749(19) .1400(2) .34318(15) .0495(4) Uani d . 1 . . Cl Cl2 .4124(2) .2173(2) .29449(18) .0596(4) Uani d . 1 . . Cl Cl3 .0433(2) .3144(2) .46838(15) .0547(4) Uani d . 1 . . Cl N1 .2101(6) .0624(5) .1804(4) .0342(10) Uani d . 1 . . N C2 .1320(7) .1434(7) .0572(5) .0374(12) Uani d . 1 . . C C3 -.0025(8) .2998(7) .0253(6) .0455(14) Uani d . 1 . . C H3 -.0388 .3503 .0900 .055 Uiso calc R 1 . . H C4 -.0788(9) .3768(8) -.0981(6) .0527(15) Uani d . 1 . . C H4 -.1692 .4785 -.1154 .063 Uiso calc R 1 . . H C5 -.0269(10) .3091(9) -.2008(6) .0560(17) Uani d . 1 . . C H5 -.0803 .3660 -.2851 .067 Uiso calc R 1 . . H C6 .1004(9) .1618(9) -.1764(6) .0545(17) Uani d . 1 . . C H6 .1345 .1166 -.2445 .065 Uiso calc R 1 . . H C7 .1859(8) .0717(8) -.0467(5) .0426(14) Uani d . 1 . . C C8 .3142(8) -.0827(8) -.0161(7) .0516(17) Uani d . 1 . . C H8 .3495 -.1320 -.0815 .062 Uiso calc R 1 . . H C9 .3903(7) -.1642(7) .1101(6) .0444(14) Uani d . 1 . . C C10 .5196(9) -.3253(10) .1466(9) .068(2) Uani d . 1 . . C H10 .5558 -.3771 .0828 .082 Uiso calc R 1 . . H C11 .5902(10) -.4037(10) .2709(10) .078(2) Uani d . 1 . . C H11 .6733 -.5085 .2927 .094 Uiso calc R 1 . . H C12 .5364(9) -.3245(9) .3683(8) .0652(19) Uani d . 1 . . C H12 .5875 -.3786 .4535 .078 Uiso calc R 1 . . H C13 .4136(8) -.1733(8) .3415(7) .0522(15) Uani d . 1 . . C H13 .3805 -.1249 .4076 .063 Uiso calc R 1 . . H C14 .3346(7) -.0880(7) .2100(6) .0425(13) Uani d . 1 . . C 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 .03475(14) .03952(16) .03130(15) -.01086(10) .00090(8) -.01804(10) Cl1 .0390(7) .0617(10) .0558(9) -.0212(7) .0093(6) -.0276(8) Cl2 .0418(8) .0830(13) .0727(11) -.0299(8) .0064(7) -.0410(10) Cl3 .0692(9) .0593(10) .0428(8) -.0181(8) .0050(7) -.0323(8) N1 .033(2) .037(3) .035(2) -.0135(19) .0044(18) -.014(2) C2 .045(3) .046(3) .034(3) -.025(3) .009(2) -.021(3) C3 .056(3) .050(4) .039(3) -.023(3) .005(3) -.022(3) C4 .065(4) .055(4) .042(3) -.027(3) -.006(3) -.012(3) C5 .076(4) .072(5) .033(3) -.046(4) -.004(3) -.010(3) C6 .073(4) .078(5) .037(3) -.046(4) .013(3) -.031(4) C7 .052(3) .061(4) .036(3) -.035(3) .014(2) -.030(3) C8 .054(3) .068(5) .060(4) -.035(3) .027(3) -.049(4) C9 .037(3) .045(4) .065(4) -.019(3) .016(3) -.037(3) C10 .044(4) .063(5) .111(7) -.014(3) .009(4) -.051(5) C11 .049(4) .057(5) .130(8) -.008(4) .001(4) -.044(5) C12 .048(4) .051(4) .085(5) -.004(3) -.011(3) -.019(4) C13 .049(3) .047(4) .059(4) -.012(3) .000(3) -.019(3) C14 .034(3) .044(4) .059(4) -.017(3) .010(3) -.027(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 . 2.056(4) y Au1 Cl3 . 2.2588(13) y Au1 Cl1 . 2.2745(13) y Au1 Cl2 . 2.2751(14) y N1 C14 . 1.348(7) ? N1 C2 . 1.358(7) ? C2 C3 . 1.415(8) ? C2 C7 . 1.436(7) ? C3 C4 . 1.351(8) ? C3 H3 . .9300 ? C4 C5 . 1.400(8) ? C4 H4 . .9300 ? C5 C6 . 1.337(9) ? C5 H5 . .9300 ? C6 C7 . 1.442(8) ? C6 H6 . .9300 ? C7 C8 . 1.385(9) ? C8 C9 . 1.380(9) ? C8 H8 . .9300 ? C9 C14 . 1.425(8) ? C9 C10 . 1.433(10) ? C10 C11 . 1.347(11) ? C10 H10 . .9300 ? C11 C12 . 1.420(10) ? C11 H11 . .9300 ? C12 C13 . 1.351(9) ? C12 H12 . .9300 ? C13 C14 . 1.437(9) ? C13 H13 . .9300 ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 '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_publ_flag N1 Au1 Cl3 177.13(13) y N1 Au1 Cl1 89.61(12) y Cl3 Au1 Cl1 90.57(5) y N1 Au1 Cl2 89.64(12) y Cl3 Au1 Cl2 90.12(6) y Cl1 Au1 Cl2 178.57(6) y C14 N1 C2 121.5(4) ? C14 N1 Au1 120.7(4) ? C2 N1 Au1 117.8(3) ? N1 C2 C3 122.2(4) ? N1 C2 C7 120.3(5) ? C3 C2 C7 117.5(5) ? C4 C3 C2 120.8(5) ? C4 C3 H3 119.6 ? C2 C3 H3 119.6 ? C3 C4 C5 122.5(6) ? C3 C4 H4 118.8 ? C5 C4 H4 118.8 ? C6 C5 C4 119.3(6) ? C6 C5 H5 120.4 ? C4 C5 H5 120.4 ? C5 C6 C7 121.4(5) ? C5 C6 H6 119.3 ? C7 C6 H6 119.3 ? C8 C7 C2 118.1(5) ? C8 C7 C6 123.3(5) ? C2 C7 C6 118.6(6) ? C9 C8 C7 121.0(5) ? C9 C8 H8 119.5 ? C7 C8 H8 119.5 ? C8 C9 C14 119.2(5) ? C8 C9 C10 122.7(6) ? C14 C9 C10 118.1(6) ? C11 C10 C9 121.8(7) ? C11 C10 H10 119.1 ? C9 C10 H10 119.1 ? C10 C11 C12 119.2(7) ? C10 C11 H11 120.4 ? C12 C11 H11 120.4 ? C13 C12 C11 122.3(7) ? C13 C12 H12 118.9 ? C11 C12 H12 118.9 ? C12 C13 C14 119.4(6) ? C12 C13 H13 120.3 ? C14 C13 H13 120.3 ? N1 C14 C9 120.0(6) ? N1 C14 C13 120.9(5) ? C9 C14 C13 119.1(5) ? 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 Cl1 Au1 N1 C14 -103.5(4) Cl2 Au1 N1 C14 77.8(4) Cl1 Au1 N1 C2 76.8(4) Cl2 Au1 N1 C2 -102.0(4) C14 N1 C2 C3 178.3(5) Au1 N1 C2 C3 -1.9(6) C14 N1 C2 C7 -2.2(7) Au1 N1 C2 C7 177.6(3) N1 C2 C3 C4 -179.4(5) C7 C2 C3 C4 1.0(8) C2 C3 C4 C5 -1.6(9) C3 C4 C5 C6 1.2(9) C4 C5 C6 C7 -.3(9) N1 C2 C7 C8 1.9(7) C3 C2 C7 C8 -178.5(5) N1 C2 C7 C6 -179.7(5) C3 C2 C7 C6 -.2(7) C5 C6 C7 C8 178.1(6) C5 C6 C7 C2 -.2(8) C2 C7 C8 C9 -1.0(8) C6 C7 C8 C9 -179.3(5) C7 C8 C9 C14 .3(8) C7 C8 C9 C10 178.4(5) C8 C9 C10 C11 -179.0(6) C14 C9 C10 C11 -.9(9) C9 C10 C11 C12 -.5(11) C10 C11 C12 C13 1.2(11) C11 C12 C13 C14 -.4(10) C2 N1 C14 C9 1.5(7) Au1 N1 C14 C9 -178.3(4) C2 N1 C14 C13 -178.9(5) Au1 N1 C14 C13 1.4(7) C8 C9 C14 N1 -.5(8) C10 C9 C14 N1 -178.6(5) C8 C9 C14 C13 179.8(5) C10 C9 C14 C13 1.7(8) C12 C13 C14 N1 179.3(6) C12 C13 C14 C9 -1.1(9)