data_1100754 _chemical_formula_sum 'C18 H11 Au N2' _chemical_formula_weight 452.25 _chemical_absolute_configuration ad 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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M 'P 21 21 2' 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' _cell_length_a 15.917(3) _cell_length_b 17.412(3) _cell_length_c 4.9587(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1374.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.186 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 10.697 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.220 _exptl_absorpt_correction_T_max 0.807 _exptl_absorpt_process_details ; absorption corrections were made based on correspondance of equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker Analytical X-ray Systems, Madison, WI) ; _diffrn_ambient_temperature 100(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34278 _diffrn_reflns_av_R_equivalents 0.0872 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.74 _diffrn_reflns_theta_max 30.50 _reflns_number_total 4179 _reflns_number_gt 3966 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+5.4722P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.227(16) _refine_ls_number_reflns 4179 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.0787 _refine_ls_wR_factor_gt 0.0780 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.243867(11) 0.688572(11) 0.70790(4) 0.00547(6) Uani 1 1 d . . . C1 C 0.3276(4) 0.6051(4) 0.7499(14) 0.0125(13) Uani 1 1 d . . . C2 C 0.2895(4) 0.7623(4) 1.0009(13) 0.0108(12) Uani 1 1 d . . . C3 C 0.3560(4) 0.7541(4) 1.1760(14) 0.0111(12) Uani 1 1 d . . . H3 H 0.3893 0.7088 1.1691 0.013 Uiso 1 1 calc R . . C4 C 0.3756(4) 0.8117(4) 1.3650(13) 0.0137(11) Uani 1 1 d . . . H4 H 0.4218 0.8053 1.4840 0.016 Uiso 1 1 calc R . . C5 C 0.3267(4) 0.8783(4) 1.3770(15) 0.0136(12) Uani 1 1 d . . . H5 H 0.3400 0.9173 1.5042 0.016 Uiso 1 1 calc R . . C6 C 0.2580(4) 0.8881(3) 1.2018(12) 0.0112(10) Uani 1 1 d . . . H6 H 0.2244 0.9332 1.2088 0.013 Uiso 1 1 calc R . . C7 C 0.2404(4) 0.8295(3) 1.0169(11) 0.0082(10) Uani 1 1 d . . . C8 C 0.1683(4) 0.8358(3) 0.8274(14) 0.0110(12) Uani 1 1 d . . . C9 C 0.1103(4) 0.8955(3) 0.7983(16) 0.0135(11) Uani 1 1 d . . . H9 H 0.1135 0.9399 0.9088 0.016 Uiso 1 1 calc R . . C10 C 0.0482(4) 0.8884(4) 0.6052(16) 0.0171(13) Uani 1 1 d . . . H10 H 0.0087 0.9288 0.5836 0.021 Uiso 1 1 calc R . . C11 C 0.0420(4) 0.8238(4) 0.4419(15) 0.0137(13) Uani 1 1 d . . . H11 H -0.0010 0.8200 0.3098 0.016 Uiso 1 1 calc R . . C12 C 0.1003(4) 0.7647(4) 0.4755(13) 0.0082(11) Uani 1 1 d . . . C13 C 0.1052(3) 0.6904(4) 0.3297(12) 0.0097(10) Uani 1 1 d . . . C14 C 0.0484(4) 0.6702(4) 0.1283(14) 0.0123(12) Uani 1 1 d . . . H14 H 0.0051 0.7047 0.0770 0.015 Uiso 1 1 calc R . . C15 C 0.0555(5) 0.5986(4) 0.0015(14) 0.0156(13) Uani 1 1 d . . . H15 H 0.0164 0.5841 -0.1341 0.019 Uiso 1 1 calc R . . C16 C 0.1194(5) 0.5488(4) 0.0738(16) 0.0178(14) Uani 1 1 d . . . H16 H 0.1235 0.4999 -0.0100 0.021 Uiso 1 1 calc R . . C17 C 0.1782(4) 0.5702(3) 0.2699(14) 0.0121(12) Uani 1 1 d . . . H17 H 0.2231 0.5364 0.3130 0.015 Uiso 1 1 calc R . . C18 C 0.1715(4) 0.6409(3) 0.4032(13) 0.0086(11) Uani 1 1 d . . . N1 N 0.1593(3) 0.7736(3) 0.6687(11) 0.0078(10) Uani 1 1 d . . . N2 N 0.3755(4) 0.5573(4) 0.7736(15) 0.0227(13) Uani 1 1 d . . . 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 0.00152(8) 0.00637(9) 0.00852(10) 0.00241(7) 0.00160(6) -0.00001(7) C1 0.009(2) 0.011(3) 0.018(4) 0.005(2) 0.002(2) -0.002(2) C2 0.004(2) 0.012(3) 0.016(3) 0.007(2) 0.003(2) -0.001(2) C3 0.006(2) 0.015(3) 0.013(3) 0.005(2) 0.004(2) 0.002(2) C4 0.011(2) 0.019(3) 0.010(3) 0.004(3) 0.000(2) -0.006(3) C5 0.014(3) 0.014(3) 0.013(3) -0.003(2) 0.001(2) -0.009(2) C6 0.013(2) 0.006(2) 0.015(2) -0.0014(19) 0.006(3) -0.0009(19) C7 0.009(3) 0.006(2) 0.009(3) 0.0016(17) 0.001(2) 0.000(2) C8 0.010(2) 0.007(2) 0.015(3) 0.002(2) 0.003(2) -0.0007(19) C9 0.013(3) 0.008(2) 0.020(3) 0.001(3) -0.002(3) 0.002(2) C10 0.015(3) 0.013(3) 0.024(4) 0.002(3) -0.002(3) 0.006(2) C11 0.005(2) 0.015(3) 0.020(3) 0.005(3) -0.004(2) 0.003(2) C12 0.003(2) 0.011(3) 0.011(3) 0.002(2) 0.001(2) -0.002(2) C13 0.008(2) 0.010(2) 0.012(3) 0.005(2) 0.0028(19) -0.003(2) C14 0.010(3) 0.015(3) 0.011(3) 0.000(2) -0.003(2) -0.001(2) C15 0.013(3) 0.021(3) 0.013(4) -0.005(3) 0.000(2) -0.002(3) C16 0.016(3) 0.017(3) 0.021(4) -0.007(3) 0.005(3) -0.001(3) C17 0.010(2) 0.009(2) 0.017(3) 0.000(2) 0.003(2) 0.000(2) C18 0.007(2) 0.011(3) 0.008(3) 0.002(2) 0.005(2) -0.002(2) N1 0.009(2) 0.0026(19) 0.012(3) 0.0018(18) -0.001(2) -0.0001(16) N2 0.017(3) 0.016(3) 0.034(4) 0.010(3) 0.002(3) 0.003(2)