# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1250 data_tjm8d _audit_creation_method SHELXL-97 _chemical_name_systematic ; Chloro(ethylisonitrile)gold(I) ; _chemical_name_common ethylisonitrile gold chloride _chemical_formula_moiety 'C3 H5 Au Cl N' _chemical_formula_sum 'C3 H5 Au Cl N' _chemical_formula_weight 287.50 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' 0.0000 0.0000 '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' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 4.4626(5) _cell_length_b 6.3014(7) _cell_length_c 10.0629(11) _cell_angle_alpha 90.00 _cell_angle_beta 96.100(2) _cell_angle_gamma 90.00 _cell_volume 281.37(5) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2 degrees _cell_measurement_theta_max 28 degrees _exptl_crystal_description square plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 3.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 252 _exptl_absorpt_coefficient_mu 26.467 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.058 _exptl_absorpt_correction_T_max 0.912 _exptl_special_details ; A hemisphere of data was collected using the standard procedures. ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Siemens SMART CCD _diffrn_measurement_method omega scans _diffrn_detector_area_resol_mean 0.75 A _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0% _diffrn_reflns_number 677 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 28.06 _reflns_number_total 680 _reflns_number_gt 629 _reflns_threshold_expression >2sigma(I) _computing_data_collection smart _computing_cell_refinement saint _computing_data_reduction saint _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTO _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef 0.0 _refine_ls_number_reflns 680 _refine_ls_number_parameters 37 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0562 _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_ref 0.1385 _refine_ls_wR_factor_gt 0.1377 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.156 _refine_ls_shift/su_mean 0.029 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.37489(13) 0.2500 0.43389(6) 0.0320(3) Uani 1 d S . . Cl1 Cl 0.6095(11) 0.2500 0.2437(5) 0.0400(10) Uani 1 d S . . C1 C 0.165(4) 0.2500 0.588(2) 0.036(4) Uani 1 d S . . N1 N 0.045(3) 0.2500 0.6893(16) 0.040(4) Uani 1 d S . . C2 C -0.105(4) 0.2500 0.8085(18) 0.038(4) Uani 1 d S . . H2A H -0.2334 0.1242 0.8094 0.045 Uiso 0.50 calc PR . . H2B H -0.2334 0.3758 0.8094 0.045 Uiso 0.50 calc PR . . C3 C 0.122(4) 0.2500 0.933(2) 0.044(4) Uani 1 d S . . H3A H 0.0156 0.2500 1.0118 0.067 Uiso 1 calc SR . . H3B H 0.2476 0.3757 0.9326 0.067 Uiso 0.50 calc PR . . H3C H 0.2476 0.1243 0.9326 0.067 Uiso 0.50 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0381(5) 0.0228(4) 0.0345(5) 0.000 0.0015(3) 0.000 Cl1 0.050(2) 0.029(2) 0.042(2) 0.000 0.0119(19) 0.000 C1 0.044(9) 0.016(8) 0.050(11) 0.000 0.008(8) 0.000 N1 0.032(7) 0.046(9) 0.040(8) 0.000 -0.011(6) 0.000 C2 0.033(8) 0.035(9) 0.048(10) 0.000 0.018(7) 0.000 C3 0.044(9) 0.033(9) 0.057(12) 0.000 0.008(8) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C1 1.89(2) . ? Au1 Cl1 2.277(5) . ? C1 N1 1.20(2) . ? N1 C2 1.43(2) . ? C2 C3 1.52(3) . ? 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 C1 Au1 Cl1 177.8(6) . . ? N1 C1 Au1 177.1(18) . . ? C1 N1 C2 178.9(18) . . ? N1 C2 C3 111.0(14) . . ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 28.06 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 4.265 _refine_diff_density_min -4.259 _refine_diff_density_rms 0.574 #=END data_tjm7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Chloro(2,6-dimethylphenylisonitrile)gold(I) ; _chemical_name_common 'xyxlylisonitrile gold chloride ' _chemical_formula_moiety 'C9 H9 Au Cl N' _chemical_formula_sum 'C9 H9 Au Cl N' _chemical_formula_weight 363.59 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' 0.0000 0.0000 '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' 'Au' 'Au' -2.0133 8.8022 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 10.6513(3) _cell_length_b 17.3099(4) _cell_length_c 11.0902(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.8460(10) _cell_angle_gamma 90.00 _cell_volume 2025.59(8) _cell_formula_units_Z 8 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min '2 degrees' _cell_measurement_theta_max '28 degrees' _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1328 _exptl_absorpt_coefficient_mu 14.734 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.174 _exptl_absorpt_correction_T_max 0.367 _exptl_special_details ; A hemisphere of data was collected using standard procedures ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean '0.75 A' _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0% _diffrn_reflns_number 11807 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 28.15 _reflns_number_total 4511 _reflns_number_gt 3407 _reflns_threshold_expression >2sigma(I) _computing_data_collection smart _computing_cell_refinement saint _computing_data_reduction saint _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTO _computing_publication_material SHELX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.0793P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4511 _refine_ls_number_parameters 221 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.0970 _refine_ls_wR_factor_gt 0.0884 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.352 _refine_ls_shift/su_mean 0.009 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.86140(3) 0.027085(19) 0.57112(3) 0.04690(11) Uani 1 d . . . Au2 Au 1.01337(3) 0.06559(2) 0.84994(3) 0.05934(13) Uani 1 d . . . Cl1 Cl 0.8616(2) -0.10275(13) 0.5597(2) 0.0661(6) Uani 1 d . . . Cl2 Cl 0.8598(2) 0.13720(16) 0.9180(2) 0.0734(7) Uani 1 d . . . N1 N 0.8453(6) 0.2047(5) 0.5768(6) 0.0475(16) Uani 1 d . . . C1 C 0.8531(7) 0.1385(6) 0.5754(6) 0.049(2) Uani 1 d . . . C11 C 0.8295(7) 0.2838(5) 0.5768(7) 0.0451(18) Uani 1 d . . . C12 C 0.7216(8) 0.3127(5) 0.6199(7) 0.050(2) Uani 1 d . . . C13 C 0.7069(9) 0.3932(6) 0.6202(8) 0.062(2) Uani 1 d . . . H13 H 0.6354 0.4158 0.6471 0.075 Uiso 1 calc R . . C14 C 0.8036(12) 0.4407(6) 0.5785(10) 0.075(3) Uani 1 d . . . H14 H 0.7957 0.4948 0.5798 0.091 Uiso 1 calc R . . C15 C 0.9046(11) 0.4086(6) 0.5377(8) 0.064(2) Uani 1 d . . . H15 H 0.9652 0.4409 0.5094 0.077 Uiso 1 calc R . . C16 C 0.9219(8) 0.3305(5) 0.5362(7) 0.051(2) Uani 1 d . . . C17 C 0.6283(9) 0.2610(6) 0.6661(9) 0.070(3) Uani 1 d . . . H17A H 0.5955 0.2248 0.6028 0.105 Uiso 1 calc R . . H17B H 0.5591 0.2915 0.6894 0.105 Uiso 1 calc R . . H17C H 0.6691 0.2328 0.7363 0.105 Uiso 1 calc R . . C18 C 1.0380(8) 0.2953(6) 0.4923(9) 0.067(3) Uani 1 d . . . H18A H 1.0975 0.3359 0.4795 0.101 Uiso 1 calc R . . H18B H 1.0129 0.2681 0.4164 0.101 Uiso 1 calc R . . H18C H 1.0778 0.2594 0.5530 0.101 Uiso 1 calc R . . N2 N 1.2266(7) -0.0272(5) 0.7583(6) 0.060(2) Uani 1 d . . . C2 C 1.1483(9) 0.0059(7) 0.7929(9) 0.065(3) Uani 1 d . . . C21 C 1.3254(8) -0.0684(6) 0.7160(7) 0.058(2) Uani 1 d . . . C22 C 1.3142(8) -0.1489(7) 0.7104(7) 0.060(3) Uani 1 d . . . C23 C 1.4120(9) -0.1901(7) 0.6677(8) 0.071(3) Uani 1 d . . . H23 H 1.4084 -0.2443 0.6629 0.085 Uiso 1 calc R . . C24 C 1.5154(9) -0.1503(9) 0.6321(8) 0.075(3) Uani 1 d . . . H24 H 1.5805 -0.1781 0.6024 0.090 Uiso 1 calc R . . C25 C 1.5226(9) -0.0739(9) 0.6398(8) 0.078(4) Uani 1 d . . . H25 H 1.5945 -0.0496 0.6165 0.094 Uiso 1 calc R . . C26 C 1.4293(9) -0.0272(7) 0.6808(8) 0.067(3) Uani 1 d . . . C27 C 1.1997(9) -0.1892(7) 0.7459(9) 0.074(3) Uani 1 d . . . H27A H 1.1241 -0.1699 0.6965 0.111 Uiso 1 calc R . . H27B H 1.1941 -0.1792 0.8311 0.111 Uiso 1 calc R . . H27C H 1.2071 -0.2443 0.7332 0.111 Uiso 1 calc R . . C28 C 1.4345(11) 0.0583(7) 0.6901(10) 0.087(4) Uani 1 d . . . H28A H 1.3788 0.0808 0.6226 0.131 Uiso 1 calc R . . H28B H 1.5206 0.0757 0.6874 0.131 Uiso 1 calc R . . H28C H 1.4073 0.0744 0.7662 0.131 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.04363(19) 0.0501(2) 0.04929(19) 0.00721(14) 0.01455(13) 0.00218(14) Au2 0.0471(2) 0.0751(3) 0.0569(2) -0.00831(18) 0.01084(15) 0.00263(17) Cl1 0.0629(14) 0.0506(13) 0.0910(17) 0.0087(12) 0.0332(12) 0.0098(11) Cl2 0.0632(15) 0.0814(18) 0.0796(16) -0.0082(13) 0.0244(12) 0.0124(13) N1 0.046(4) 0.054(5) 0.043(4) 0.001(3) 0.011(3) -0.001(3) C1 0.048(5) 0.068(6) 0.032(4) 0.007(4) 0.014(3) 0.006(4) C11 0.045(4) 0.048(5) 0.042(4) -0.002(3) 0.009(3) 0.002(4) C12 0.050(5) 0.063(6) 0.035(4) -0.001(4) 0.006(3) -0.005(4) C13 0.066(6) 0.070(7) 0.049(5) -0.007(4) -0.001(4) 0.019(5) C14 0.100(9) 0.047(6) 0.071(7) -0.001(5) -0.016(6) 0.007(6) C15 0.083(7) 0.054(6) 0.056(5) -0.002(4) 0.010(5) -0.018(5) C16 0.052(5) 0.056(5) 0.046(4) -0.005(4) 0.013(4) -0.008(4) C17 0.052(5) 0.099(8) 0.064(6) 0.003(5) 0.024(5) -0.001(5) C18 0.050(5) 0.084(7) 0.073(6) -0.022(5) 0.024(5) -0.020(5) N2 0.038(4) 0.098(7) 0.044(4) -0.015(4) 0.007(3) -0.005(4) C2 0.040(5) 0.098(8) 0.057(5) -0.011(5) 0.005(4) -0.006(5) C21 0.049(5) 0.088(8) 0.036(4) -0.006(4) 0.001(4) 0.006(5) C22 0.040(5) 0.101(8) 0.041(4) -0.007(5) 0.006(4) 0.007(5) C23 0.064(6) 0.104(9) 0.045(5) -0.009(5) 0.013(4) 0.012(6) C24 0.047(5) 0.130(11) 0.048(5) -0.013(6) 0.011(4) 0.019(6) C25 0.046(5) 0.150(12) 0.043(5) -0.015(6) 0.018(4) -0.017(7) C26 0.050(5) 0.111(9) 0.042(5) 0.004(5) 0.009(4) -0.014(6) C27 0.058(6) 0.101(9) 0.065(6) -0.019(6) 0.016(5) -0.015(6) C28 0.090(9) 0.117(11) 0.057(6) 0.002(6) 0.018(6) -0.025(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C1 1.931(10) . ? Au1 Cl1 2.251(2) . ? Au1 Au2 3.3554(5) . ? Au2 C2 1.945(11) . ? Au2 Cl2 2.263(2) . ? N1 C1 1.149(11) . ? N1 C11 1.380(11) . ? C11 C16 1.395(11) . ? C11 C12 1.396(11) . ? C12 C13 1.403(13) . ? C12 C17 1.480(12) . ? C13 C14 1.442(15) . ? C14 C15 1.343(16) . ? C15 C16 1.365(13) . ? C16 C18 1.517(12) . ? N2 C2 1.121(12) . ? N2 C21 1.404(12) . ? C21 C22 1.400(14) . ? C21 C26 1.416(13) . ? C22 C23 1.397(12) . ? C22 C27 1.503(13) . ? C23 C24 1.401(15) . ? C24 C25 1.327(16) . ? C25 C26 1.405(16) . ? C26 C28 1.484(15) . ? 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 C1 Au1 Cl1 177.1(2) . . ? C1 Au1 Au2 78.3(2) . . ? Cl1 Au1 Au2 104.25(7) . . ? C2 Au2 Cl2 178.6(3) . . ? C2 Au2 Au1 83.1(3) . . ? Cl2 Au2 Au1 97.84(7) . . ? C1 N1 C11 177.2(8) . . ? N1 C1 Au1 178.4(7) . . ? N1 C11 C16 119.0(7) . . ? N1 C11 C12 117.5(7) . . ? C16 C11 C12 123.6(8) . . ? C11 C12 C13 117.0(8) . . ? C11 C12 C17 121.7(8) . . ? C13 C12 C17 121.3(9) . . ? C12 C13 C14 118.7(9) . . ? C15 C14 C13 120.8(9) . . ? C14 C15 C16 122.0(10) . . ? C15 C16 C11 117.9(8) . . ? C15 C16 C18 121.3(9) . . ? C11 C16 C18 120.8(8) . . ? C2 N2 C21 179.4(8) . . ? N2 C2 Au2 178.5(10) . . ? C22 C21 N2 117.2(8) . . ? C22 C21 C26 123.7(9) . . ? N2 C21 C26 119.1(10) . . ? C23 C22 C21 117.4(9) . . ? C23 C22 C27 121.4(10) . . ? C21 C22 C27 121.1(9) . . ? C22 C23 C24 119.7(11) . . ? C25 C24 C23 120.9(10) . . ? C24 C25 C26 123.9(10) . . ? C25 C26 C21 114.4(11) . . ? C25 C26 C28 125.1(10) . . ? C21 C26 C28 120.4(10) . . ? _diffrn_measured_fraction_theta_max 0.881 _diffrn_reflns_theta_full 28.15 _diffrn_measured_fraction_theta_full 0.881 _refine_diff_density_max 3.368 _refine_diff_density_min -1.484 _refine_diff_density_rms 0.163 #=END data_tjm6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; nitrato(ethylisonitrile)gold(I) ; _chemical_name_common 'ethylisonitrile gold nitrate' _chemical_formula_moiety 'C3 H5 Au N2 O3' _chemical_formula_sum 'C3 H5 Au N2 O3' _chemical_formula_weight 314.06 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' 0.0000 0.0000 '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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.10050(10) _cell_length_b 7.86840(10) _cell_length_c 20.3639(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.9870(10) _cell_angle_gamma 90.00 _cell_volume 1288.31(3) _cell_formula_units_Z 8 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 3.238 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 22.774 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.003 _exptl_absorpt_correction_T_max 0.041 _exptl_special_details ; A hemisphere of reflections was collected to theta = 28 degrees. Data greater than theta = 50 degrees was very weak so was omitted ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0.75 _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0 _diffrn_reflns_number 7434 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_sigmaI/netI 0.0556 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2267 _reflns_number_gt 1917 _reflns_threshold_expression >2sigma(I) _computing_data_collection smart _computing_cell_refinement saint _computing_data_reduction saint _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTO _computing_publication_material SHELX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+4.0112P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0033(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2267 _refine_ls_number_parameters 166 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1370 _refine_ls_wR_factor_gt 0.1323 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.055 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.43637(6) 0.32962(7) 0.46249(2) 0.0418(3) Uani 1 d . . . N11 N 0.3895(14) 0.0985(15) 0.5669(6) 0.047(3) Uani 1 d . . . N12 N 0.3382(14) 0.4977(15) 0.3284(6) 0.045(3) Uani 1 d . . . O11 O 0.5043(12) 0.2065(14) 0.5491(5) 0.052(3) Uani 1 d . . . O12 O 0.2588(17) 0.0859(18) 0.5288(7) 0.085(4) Uani 1 d . . . O13 O 0.4230(14) 0.0207(14) 0.6180(6) 0.064(3) Uani 1 d . . . C11 C 0.3788(16) 0.4379(16) 0.3781(6) 0.041(3) Uani 1 d . . . C12 C 0.289(2) 0.5753(19) 0.2639(7) 0.052(3) Uani 1 d . . . H12A H 0.1787 0.6261 0.2635 0.062 Uiso 1 calc R . . H12B H 0.2817 0.4867 0.2298 0.062 Uiso 1 calc R . . C13 C 0.408(2) 0.7082(19) 0.2473(9) 0.060(4) Uani 1 d . . . H13A H 0.4211 0.7928 0.2823 0.090 Uiso 1 calc R . . H13B H 0.3651 0.7622 0.2059 0.090 Uiso 1 calc R . . H13C H 0.5147 0.6565 0.2431 0.090 Uiso 1 calc R . . Au2 Au 0.82399(6) 0.41177(7) 0.46868(3) 0.0494(3) Uani 1 d . . . N21 N 0.8600(16) 0.573(2) 0.3457(8) 0.066(4) Uani 1 d . . . N22 N 0.898(2) 0.149(2) 0.5778(11) 0.110(8) Uani 1 d . . . O21 O 0.7674(13) 0.5820(14) 0.3939(7) 0.070(3) Uani 1 d . . . O22 O 0.8435(19) 0.687(2) 0.3054(8) 0.104(5) Uani 1 d . . . O23 O 0.9547(18) 0.459(2) 0.3452(8) 0.101(5) Uani 1 d . . . C21 C 0.8707(18) 0.245(2) 0.5384(9) 0.064(5) Uani 1 d . . . C22 C 0.957(3) -0.049(4) 0.6155(14) 0.123(11) Uani 1 d . . . H22A H 0.9195 -0.1495 0.5894 0.148 Uiso 1 calc R . . H22B H 1.0745 -0.0574 0.6338 0.148 Uiso 1 calc R . . C23 C 0.860(2) 0.000(5) 0.6561(12) 0.131(12) Uani 1 d . . . H23A H 0.8100 -0.0977 0.6748 0.196 Uiso 1 calc R . . H23B H 0.7733 0.0712 0.6333 0.196 Uiso 1 calc R . . H23C H 0.9223 0.0652 0.6913 0.196 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0436(4) 0.0430(4) 0.0384(4) 0.0002(2) 0.0034(2) -0.0048(2) N11 0.051(7) 0.055(7) 0.034(6) 0.008(5) 0.003(5) -0.005(5) N12 0.049(6) 0.049(6) 0.034(6) 0.000(6) -0.001(5) -0.001(5) O11 0.042(5) 0.067(6) 0.046(6) 0.025(5) -0.003(4) -0.013(5) O12 0.077(9) 0.092(10) 0.077(9) 0.024(7) -0.023(7) -0.037(7) O13 0.072(7) 0.067(7) 0.054(7) 0.026(6) 0.011(5) 0.005(6) C11 0.049(7) 0.043(7) 0.030(7) 0.011(6) 0.002(5) -0.010(6) C12 0.064(9) 0.053(8) 0.038(8) 0.002(7) 0.007(6) -0.006(7) C13 0.073(10) 0.046(8) 0.062(10) 0.010(7) 0.011(8) -0.007(7) Au2 0.0401(4) 0.0430(4) 0.0658(5) 0.0008(3) 0.0087(3) 0.0004(2) N21 0.044(8) 0.076(9) 0.077(10) 0.018(8) 0.007(7) 0.001(7) N22 0.098(13) 0.099(12) 0.112(15) 0.071(12) -0.065(12) -0.050(11) O21 0.047(6) 0.060(6) 0.108(10) 0.027(6) 0.023(6) 0.015(5) O22 0.093(11) 0.138(15) 0.080(10) 0.028(10) 0.011(8) -0.015(10) O23 0.076(9) 0.142(14) 0.090(11) 0.019(10) 0.035(8) 0.033(10) C21 0.039(8) 0.068(10) 0.082(13) 0.005(10) -0.013(7) -0.019(8) C22 0.055(12) 0.18(3) 0.13(2) -0.11(2) 0.004(12) -0.004(14) C23 0.047(11) 0.25(4) 0.092(17) -0.09(2) -0.005(10) -0.004(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C11 1.924(12) . ? Au1 O11 2.028(9) . ? Au1 Au2 3.1932(7) . ? Au1 Au1 3.1941(10) 3_666 ? Au1 Au2 3.3574(7) 3_666 ? N11 O13 1.208(15) . ? N11 O12 1.239(16) . ? N11 O11 1.343(15) . ? N12 C11 1.129(16) . ? N12 C12 1.459(18) . ? C12 C13 1.49(2) . ? Au2 C21 1.937(19) . ? Au2 O21 2.038(12) . ? Au2 Au2 3.2865(11) 3_766 ? Au2 Au1 3.3575(7) 3_666 ? N21 O23 1.18(2) . ? N21 O22 1.212(19) . ? N21 O21 1.31(2) . ? N22 C21 1.11(2) . ? N22 C22 1.78(4) . ? C22 C23 1.27(3) . ? 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 C11 Au1 O11 177.0(5) . . ? C11 Au1 Au2 94.4(4) . . ? O11 Au1 Au2 84.3(3) . . ? C11 Au1 Au1 94.9(4) . 3_666 ? O11 Au1 Au1 87.0(3) . 3_666 ? Au2 Au1 Au1 63.424(19) . 3_666 ? C11 Au1 Au2 90.5(4) . 3_666 ? O11 Au1 Au2 92.5(3) . 3_666 ? Au2 Au1 Au2 121.699(18) . 3_666 ? Au1 Au1 Au2 58.275(18) 3_666 3_666 ? O13 N11 O12 125.8(12) . . ? O13 N11 O11 117.6(11) . . ? O12 N11 O11 116.6(11) . . ? C11 N12 C12 178.9(14) . . ? N11 O11 Au1 114.5(7) . . ? N12 C11 Au1 176.9(12) . . ? N12 C12 C13 112.7(12) . . ? C21 Au2 O21 177.8(5) . . ? C21 Au2 Au1 89.7(4) . . ? O21 Au2 Au1 88.4(3) . . ? C21 Au2 Au2 85.4(4) . 3_766 ? O21 Au2 Au2 96.8(3) . 3_766 ? Au1 Au2 Au2 154.61(3) . 3_766 ? C21 Au2 Au1 100.5(6) . 3_666 ? O21 Au2 Au1 79.5(3) . 3_666 ? Au1 Au2 Au1 58.301(18) . 3_666 ? Au2 Au2 Au1 98.13(2) 3_766 3_666 ? O23 N21 O22 125.1(17) . . ? O23 N21 O21 118.6(15) . . ? O22 N21 O21 116.3(15) . . ? C21 N22 C22 159(3) . . ? N21 O21 Au2 115.4(9) . . ? N22 C21 Au2 179(2) . . ? C23 C22 N22 82(3) . . ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.924 _refine_diff_density_max 2.292 _refine_diff_density_min -3.563 _refine_diff_density_rms 0.337 #=END data_tjm4d _audit_creation_method SHELXL-97 _chemical_name_systematic ; nitrato(tert-butylisonitrile)gold(I) ; _chemical_name_common 'Tert-butylisonitrile gold nitrate ' _chemical_formula_moiety 'C5 H9 Au N2 O3' _chemical_formula_sum 'C5 H9 Au N2 O3' _chemical_formula_weight 342.11 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' 0.0000 0.0000 '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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 6.26420(10) _cell_length_b 13.5595(3) _cell_length_c 10.61180(10) _cell_angle_alpha 90.00 _cell_angle_beta 102.18 _cell_angle_gamma 90.00 _cell_volume 881.07(3) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min '3 degrees ' _cell_measurement_theta_max '28 degrees' _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'not measured ' _exptl_crystal_density_diffrn 2.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 16.661 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.023 _exptl_absorpt_correction_T_max 0.102 _exptl_special_details ; A hemisphere of relections was collected ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0.75 _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0% _diffrn_reflns_number 4105 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 28.02 _reflns_number_total 1921 _reflns_number_gt 1645 _reflns_threshold_expression >2sigma(I) _computing_data_collection smart _computing_cell_refinement saint _computing_data_reduction saint _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTO _computing_publication_material SHELX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+4.4000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0103(12) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1921 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1443 _refine_ls_wR_factor_gt 0.1589 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.23467(6) 0.47460(3) 0.46051(4) 0.0355(3) Uani 1 d . . . O1 O 0.2200(15) 0.6150(7) 0.3845(9) 0.050(2) Uani 1 d . . . O2 O 0.3015(15) 0.7034(7) 0.2327(8) 0.047(2) Uani 1 d . . . O3 O 0.382(2) 0.5487(8) 0.2437(10) 0.067(3) Uani 1 d . . . N1 N 0.3029(14) 0.6211(8) 0.2817(9) 0.037(2) Uani 1 d . . . N2 N 0.2246(14) 0.2689(7) 0.5771(9) 0.0341(19) Uani 1 d . . . C1 C 0.2337(16) 0.3460(9) 0.5371(10) 0.036(2) Uani 1 d . . . C2 C 0.1888(18) 0.1706(9) 0.6276(11) 0.038(2) Uani 1 d . . . C3 C -0.0368(17) 0.1379(8) 0.5518(11) 0.038(2) Uani 1 d . . . H3A H -0.1473 0.1830 0.5691 0.056 Uiso 1 calc R . . H3B H -0.0678 0.0719 0.5781 0.056 Uiso 1 calc R . . H3C H -0.0377 0.1383 0.4602 0.056 Uiso 1 calc R . . C4 C 0.190(2) 0.1820(10) 0.7726(11) 0.042(3) Uani 1 d . . . H4A H 0.0726 0.2254 0.7834 0.062 Uiso 1 calc R . . H4B H 0.3290 0.2099 0.8163 0.062 Uiso 1 calc R . . H4C H 0.1710 0.1179 0.8091 0.062 Uiso 1 calc R . . C5 C 0.367(2) 0.1031(9) 0.6024(13) 0.045(3) Uani 1 d . . . H5A H 0.5070 0.1257 0.6512 0.068 Uiso 1 calc R . . H5B H 0.3681 0.1037 0.5111 0.068 Uiso 1 calc R . . H5C H 0.3399 0.0365 0.6287 0.068 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0371(3) 0.0312(4) 0.0385(4) 0.00487(15) 0.0084(2) -0.00103(15) O1 0.060(5) 0.042(5) 0.055(5) 0.004(4) 0.026(4) 0.005(4) O2 0.057(5) 0.039(4) 0.046(5) 0.011(4) 0.013(4) -0.001(4) O3 0.114(9) 0.047(5) 0.047(6) 0.003(5) 0.034(6) 0.020(6) N1 0.039(5) 0.042(5) 0.031(4) 0.008(4) 0.011(4) 0.004(4) N2 0.032(4) 0.039(5) 0.031(4) 0.003(4) 0.004(3) -0.006(4) C1 0.026(4) 0.041(7) 0.038(6) 0.006(5) 0.003(4) 0.000(4) C2 0.035(5) 0.032(5) 0.044(6) 0.002(5) 0.006(4) -0.001(5) C3 0.040(5) 0.036(6) 0.036(5) 0.003(5) 0.005(4) -0.007(5) C4 0.045(6) 0.043(6) 0.036(6) 0.000(5) 0.006(5) -0.003(5) C5 0.045(6) 0.034(6) 0.055(7) 0.002(5) 0.008(5) 0.003(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C1 1.924(12) . ? Au1 O1 2.062(9) . ? Au1 Au1 3.2955(8) 3_566 ? Au1 Au1 3.3243(8) 3_666 ? O1 N1 1.306(12) . ? O2 N1 1.231(13) . ? O3 N1 1.207(14) . ? N2 C1 1.135(15) . ? N2 C2 1.471(15) . ? C2 C5 1.510(16) . ? C2 C3 1.536(15) . ? C2 C4 1.544(16) . ? 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 C1 Au1 O1 176.3(4) . . ? C1 Au1 Au1 90.0(3) . 3_566 ? O1 Au1 Au1 86.4(2) . 3_566 ? C1 Au1 Au1 100.0(3) . 3_666 ? O1 Au1 Au1 82.4(3) . 3_666 ? Au1 Au1 Au1 142.27(3) 3_566 3_666 ? N1 O1 Au1 113.1(7) . . ? O3 N1 O2 124.3(10) . . ? O3 N1 O1 119.5(10) . . ? O2 N1 O1 116.2(10) . . ? C1 N2 C2 174.1(11) . . ? N2 C1 Au1 176.5(10) . . ? N2 C2 C5 108.0(9) . . ? N2 C2 C3 105.3(9) . . ? C5 C2 C3 111.4(10) . . ? N2 C2 C4 107.6(9) . . ? C5 C2 C4 112.8(10) . . ? C3 C2 C4 111.3(9) . . ? _diffrn_measured_fraction_theta_max 0.864 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_full 0.864 _refine_diff_density_max 4.145 _refine_diff_density_min -3.916 _refine_diff_density_rms 0.473 #=END data_tjm10 _audit_creation_method SHELXL-97 _chemical_name_systematic ; nitrato(2,6-dimethylphenylisonitrile)gold(I) ; _chemical_name_common 'xylylisonitrile gold nitrate' _chemical_formula_moiety 'C9 H9 Au N2 O3' _chemical_formula_sum 'C9 H9 Au N2 O3' _chemical_formula_weight 390.15 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' 0.0000 0.0000 '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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 15.1075(6) _cell_length_b 3.7802(2) _cell_length_c 18.0762(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.7610(10) _cell_angle_gamma 90.00 _cell_volume 1002.69(7) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min '2 degrees ' _cell_measurement_theta_max '25 degrees ' _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured ' _exptl_crystal_density_diffrn 2.584 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 14.659 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.0467 _exptl_absorpt_correction_T_max 0.5277 _exptl_special_details ; A hemisphere of reflections was collected to theta = 28 degrees. High angle data was very weak so all greater than 25 degrees omitted ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method 'omega scans ' _diffrn_detector_area_resol_mean 0.75 _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0% _diffrn_reflns_number 5882 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1774 _reflns_number_gt 1442 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLUTO _computing_publication_material SHELX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1774 _refine_ls_number_parameters 138 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0762 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1652 _refine_ls_wR_factor_gt 0.1592 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.83054(3) 0.05948(19) 0.29845(3) 0.0345(3) Uani 1 d . . . O1 O 0.8833(7) 0.124(3) 0.2058(6) 0.039(3) Uani 1 d . . . O2 O 0.9956(8) -0.160(4) 0.2772(6) 0.052(3) Uani 1 d . . . O3 O 1.0101(8) 0.063(3) 0.1715(7) 0.045(3) Uani 1 d . . . N1 N 0.9681(9) 0.000(3) 0.2196(8) 0.034(3) Uani 1 d . . . N2 N 0.7763(8) -0.035(3) 0.4493(8) 0.031(3) Uani 1 d . . . C1 C 0.7915(10) 0.013(4) 0.3907(9) 0.031(3) Uani 1 d . . . C2 C 0.7614(9) -0.093(4) 0.5215(7) 0.025(3) Uani 1 d . . . C3 C 0.6768(9) -0.003(3) 0.5313(9) 0.025(3) Uani 1 d . . . C4 C 0.6610(10) -0.076(4) 0.6020(9) 0.030(3) Uani 1 d . . . H4 H 0.6045 -0.0181 0.6121 0.036 Uiso 1 calc R . . C5 C 0.7272(9) -0.234(4) 0.6578(7) 0.034(3) Uani 1 d . . . H5 H 0.7148 -0.2832 0.7053 0.041 Uiso 1 calc R . . C6 C 0.8096(10) -0.319(4) 0.6459(8) 0.030(3) Uani 1 d . . . H6 H 0.8535 -0.4261 0.6851 0.036 Uiso 1 calc R . . C7 C 0.8301(9) -0.251(3) 0.5761(8) 0.028(3) Uani 1 d . . . C8 C 0.6053(10) 0.159(4) 0.4702(8) 0.033(3) Uani 1 d . . . H8A H 0.6320 0.3451 0.4456 0.050 Uiso 1 calc R . . H8B H 0.5580 0.2586 0.4921 0.050 Uiso 1 calc R . . H8C H 0.5790 -0.0199 0.4330 0.050 Uiso 1 calc R . . C9 C 0.9216(9) -0.336(4) 0.5613(8) 0.035(3) Uani 1 d . . . H9A H 0.9585 -0.1235 0.5670 0.052 Uiso 1 calc R . . H9B H 0.9134 -0.4265 0.5099 0.052 Uiso 1 calc R . . H9C H 0.9518 -0.5133 0.5974 0.052 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0267(4) 0.0606(5) 0.0153(4) 0.0024(2) 0.0030(2) 0.0008(2) O1 0.027(6) 0.067(8) 0.023(5) 0.010(5) 0.005(4) 0.012(5) O2 0.043(7) 0.084(9) 0.022(6) 0.015(6) -0.004(5) 0.015(6) O3 0.039(6) 0.070(8) 0.028(6) 0.001(5) 0.014(5) -0.002(5) N1 0.030(7) 0.045(8) 0.025(7) 0.005(5) 0.001(6) 0.001(5) N2 0.025(6) 0.033(7) 0.034(8) -0.006(5) 0.005(6) -0.003(5) C1 0.023(7) 0.046(10) 0.024(8) 0.003(6) 0.006(6) 0.005(6) C2 0.027(7) 0.034(8) 0.012(6) 0.003(6) -0.001(5) -0.004(6) C3 0.021(7) 0.021(7) 0.026(8) -0.002(5) -0.008(6) -0.002(5) C4 0.020(7) 0.042(8) 0.029(8) -0.003(7) 0.007(6) 0.000(6) C5 0.037(8) 0.051(10) 0.012(6) -0.005(6) 0.000(6) -0.004(7) C6 0.038(8) 0.032(7) 0.016(7) -0.002(6) 0.000(6) -0.002(6) C7 0.023(7) 0.023(8) 0.033(8) -0.003(6) -0.004(6) -0.003(5) C8 0.028(7) 0.044(9) 0.020(7) 0.003(6) -0.009(6) 0.003(7) C9 0.027(7) 0.047(9) 0.027(8) 0.000(7) 0.001(6) -0.001(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C1 1.905(16) . ? Au1 O1 2.033(10) . ? Au1 Au1 3.2456(8) 2_655 ? Au1 Au1 3.2457(8) 2_645 ? O1 N1 1.330(16) . ? O2 N1 1.190(16) . ? O3 N1 1.216(16) . ? N2 C1 1.15(2) . ? N2 C2 1.393(19) . ? C2 C3 1.37(2) . ? C2 C7 1.386(19) . ? C3 C4 1.38(2) . ? C3 C8 1.482(18) . ? C4 C5 1.37(2) . ? C5 C6 1.35(2) . ? C6 C7 1.39(2) . ? C7 C9 1.504(19) . ? 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 C1 Au1 O1 174.8(5) . . ? C1 Au1 Au1 100.2(4) . 2_655 ? O1 Au1 Au1 82.9(3) . 2_655 ? C1 Au1 Au1 94.0(5) . 2_645 ? O1 Au1 Au1 90.9(3) . 2_645 ? Au1 Au1 Au1 71.23(2) 2_655 2_645 ? N1 O1 Au1 110.7(8) . . ? O2 N1 O3 126.4(13) . . ? O2 N1 O1 117.5(13) . . ? O3 N1 O1 116.1(12) . . ? C1 N2 C2 177.8(15) . . ? N2 C1 Au1 172.7(13) . . ? C3 C2 C7 125.2(13) . . ? C3 C2 N2 116.4(13) . . ? C7 C2 N2 118.3(13) . . ? C2 C3 C4 116.1(13) . . ? C2 C3 C8 122.8(14) . . ? C4 C3 C8 121.1(14) . . ? C5 C4 C3 120.6(13) . . ? C6 C5 C4 121.6(13) . . ? C5 C6 C7 120.8(13) . . ? C2 C7 C6 115.8(13) . . ? C2 C7 C9 121.9(13) . . ? C6 C7 C9 122.3(13) . . ? _diffrn_measured_fraction_theta_max 0.858 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.858 _refine_diff_density_max 7.126 _refine_diff_density_min -4.277 _refine_diff_density_rms 0.435 #=END data_auxy1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Bis(2,6-dimethylisonitrile)gold(I) nitrate. dichloromethane methanol solvate ; _chemical_name_common Bis(xylylisonitrile)gold nitrate _chemical_formula_moiety 'C18 H18 Au N3 O3' _chemical_formula_sum 'C19.50 H22.50 Au Cl N3 O4' _chemical_formula_weight 595.32 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' 0.0000 0.0000 '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' 'Au' 'Au' -2.0133 8.8022 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 20.7234(7) _cell_length_b 6.7276(1) _cell_length_c 8.3385(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.925(2) _cell_angle_gamma 90.00 _cell_volume 1106.11(5) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2 degrees _cell_measurement_theta_max 26 degrees _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas not measured _exptl_crystal_density_diffrn 1.787 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 577 _exptl_absorpt_coefficient_mu 6.799 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.407 _exptl_absorpt_correction_T_max 0.618 _exptl_special_details ; A hemisphere of reflections was collected to 28 degrees in theta. High angle data were weak so cut off at theta 26 degrees ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Siemens SMART CCD _diffrn_measurement_method omega scans _diffrn_detector_area_resol_mean 0.75 A _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0 % _diffrn_reflns_number 6203 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.028 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 26.38 _reflns_number_total 1237 _reflns_number_gt 1078 _reflns_threshold_expression >2sigma(I) _computing_data_collection Smart _computing_cell_refinement saint _computing_data_reduction saint _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics pluto _computing_publication_material shelx _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The anion site was half occupied by NO3- disordered groups as required by charge neutrality, remaining sites occupied by MeOH molecules. CH2Cl2 sites also half occupied, disordered across a mirror plane ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1237 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1165 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 1.370 _refine_ls_shift/su_mean 0.014 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.0000 0.0000 0.0000 0.0697(3) Uani 1 d S . . N1 N 0.1507(3) 0.0000 0.0055(9) 0.0463(14) Uani 1 d S . . C1 C 0.0957(5) 0.0000 0.0039(13) 0.057(2) Uani 1 d S . . C2 C 0.2184(4) 0.0000 0.0062(9) 0.0406(15) Uani 1 d S . . C3 C 0.2305(4) 0.0000 -0.1503(9) 0.0412(15) Uani 1 d S . . C4 C 0.2983(4) 0.0000 -0.1441(9) 0.0439(16) Uani 1 d S . . C5 C 0.3500(4) 0.0000 0.0099(11) 0.0469(17) Uani 1 d S . . C6 C 0.3352(4) 0.0000 0.1615(10) 0.0455(16) Uani 1 d S . . C7 C 0.2685(4) 0.0000 0.1631(9) 0.0411(15) Uani 1 d S . . C8 C 0.1742(5) 0.0000 -0.3139(10) 0.055(2) Uani 1 d S . . C9 C 0.2509(5) 0.0000 0.3255(10) 0.056(2) Uani 1 d S . . N11 N 0.4384(12) 0.0000 0.687(3) 0.15(3) Uani 0.50 d SP . . O11 O 0.4077(5) 0.175(2) 0.6478(19) 0.064(3) Uani 0.50 d P . . O12 O 0.5016(8) 0.0000 0.694(5) 0.23(2) Uani 0.50 d SP . . Cl1 Cl 0.0250(5) 0.0000 0.3728(9) 0.112(3) Uani 0.50 d SP . . C91 C 0.0000 0.174(7) 0.5000 0.081(13) Uani 0.25 d SP . . C92 C 0.4328(16) 0.075(4) 0.628(3) 0.079(9) Uani 0.50 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0293(3) 0.0692(4) 0.1237(5) 0.000 0.0427(3) 0.000 N1 0.026(3) 0.055(4) 0.065(4) 0.000 0.023(3) 0.000 C1 0.034(5) 0.059(5) 0.085(6) 0.000 0.028(4) 0.000 C2 0.032(4) 0.044(3) 0.050(4) 0.000 0.019(3) 0.000 C3 0.030(4) 0.047(4) 0.050(4) 0.000 0.016(3) 0.000 C4 0.037(4) 0.052(4) 0.051(4) 0.000 0.025(3) 0.000 C5 0.023(3) 0.051(4) 0.073(5) 0.000 0.022(3) 0.000 C6 0.029(4) 0.052(4) 0.052(4) 0.000 0.008(3) 0.000 C7 0.035(4) 0.047(4) 0.044(4) 0.000 0.016(3) 0.000 C8 0.048(5) 0.064(5) 0.049(4) 0.000 0.010(3) 0.000 C9 0.066(6) 0.061(5) 0.051(4) 0.000 0.031(4) 0.000 N11 0.016(8) 0.42(8) 0.000(10) 0.000 -0.008(8) 0.000 O11 0.022(5) 0.112(9) 0.062(5) 0.019(7) 0.018(4) -0.001(5) O12 0.001(7) 0.40(7) 0.25(4) 0.000 -0.006(12) 0.000 Cl1 0.099(6) 0.149(7) 0.080(4) 0.000 0.016(4) 0.000 C91 0.07(3) 0.06(2) 0.14(4) 0.000 0.08(3) 0.000 C92 0.088(17) 0.14(2) 0.020(9) -0.025(8) 0.030(11) -0.046(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 C1 1.973(9) . ? Au1 C1 1.973(9) 5 ? N1 C1 1.136(11) . ? N1 C2 1.401(10) . ? C2 C7 1.398(11) . ? C2 C3 1.403(11) . ? C3 C4 1.389(11) . ? C3 C8 1.498(11) . ? C4 C5 1.397(12) . ? C5 C6 1.389(12) . ? C6 C7 1.388(11) . ? C7 C9 1.506(10) . ? N11 C92 0.69(2) 6 ? N11 C92 0.69(2) . ? N11 O12 1.29(3) . ? N11 O11 1.329(18) . ? N11 O11 1.329(18) 6 ? O11 C92 0.90(3) . ? O11 C92 1.78(3) 6 ? O12 C92 1.45(4) . ? O12 C92 1.45(4) 6 ? Cl1 C91 1.76(3) 5_556 ? Cl1 C91 1.76(3) . ? C91 Cl1 1.76(3) 5_556 ? C92 C92 1.01(5) 6 ? C92 O11 1.78(3) 6 ? 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 C1 Au1 C1 180.0 . 5 ? C1 N1 C2 179.6(9) . . ? N1 C1 Au1 179.7(9) . . ? C7 C2 N1 117.2(7) . . ? C7 C2 C3 125.2(7) . . ? N1 C2 C3 117.5(7) . . ? C4 C3 C2 115.7(7) . . ? C4 C3 C8 121.9(7) . . ? C2 C3 C8 122.4(7) . . ? C3 C4 C5 121.0(7) . . ? C6 C5 C4 121.0(7) . . ? C7 C6 C5 120.6(7) . . ? C6 C7 C2 116.5(7) . . ? C6 C7 C9 121.8(7) . . ? C2 C7 C9 121.7(7) . . ? C92 N11 C92 94(4) 6 . ? C92 N11 O12 89(5) 6 . ? C92 N11 O12 89(5) . . ? C92 N11 O11 121(3) 6 . ? C92 N11 O11 38(2) . . ? O12 N11 O11 114.3(12) . . ? C92 N11 O11 38(3) 6 6 ? C92 N11 O11 121(3) . 6 ? O12 N11 O11 114.3(12) . 6 ? O11 N11 O11 124.6(17) . 6 ? C92 O11 N11 28.3(14) . . ? C92 O11 C92 21.9(14) . 6 ? N11 O11 C92 19.4(8) . 6 ? N11 O12 C92 28.3(8) . . ? N11 O12 C92 28.3(8) . 6 ? C92 O12 C92 40.6(17) . 6 ? C91 Cl1 C91 83(2) 5_556 . ? Cl1 C91 Cl1 97(2) . 5_556 ? N11 C92 O11 114(3) . . ? N11 C92 C92 42.9(19) . 6 ? O11 C92 C92 138.8(17) . 6 ? N11 C92 O12 63(5) . . ? O11 C92 O12 139(3) . . ? C92 C92 O12 69.7(8) 6 . ? N11 C92 O11 40(2) . 6 ? O11 C92 O11 119(2) . 6 ? C92 C92 O11 19.4(10) 6 6 ? O12 C92 O11 85.3(18) . 6 ? _diffrn_measured_fraction_theta_max 0.499 _diffrn_reflns_theta_full 26.38 _diffrn_measured_fraction_theta_full 0.499 _refine_diff_density_max 0.892 _refine_diff_density_min -1.737 _refine_diff_density_rms 0.168 #=END