# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Das, Samar' _publ_contact_author_name 'Das, Samar' _publ_contact_author_email skdsc@uohyd.ernet.in _publ_section_title ; Dimensionality of coordination polymers decided by the type of hybridization of the central carbon atom of the solvent molecule that coordinates to an alkali metal cation: from discrete to 3-D networks based on a gold(III) bis(dithiolene) complex ; # Attachment 'crystal-data.txt' data_skd-12b _database_code_depnum_ccdc_archive 'CCDC 772141' #TrackingRef 'crystal-data.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H4 Au N4 Na O4 S6' _chemical_formula_sum 'C12 H4 Au N4 Na O4 S6' _chemical_formula_weight 680.51 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 orthorhombic _symmetry_space_group_name_H-M pccn _symmetry_space_group_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 13.3285(20) _cell_length_b 18.0188(12) _cell_length_c 17.3305(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4162.2(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4271 _cell_measurement_theta_min 2.9588 _cell_measurement_theta_max 30.5048 _exptl_crystal_description block _exptl_crystal_colour winered _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.172 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2576 _exptl_absorpt_coefficient_mu 7.718 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1399 _exptl_absorpt_correction_T_max 0.3074 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15074 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0432 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 28.28 _reflns_number_total 5165 _reflns_number_gt 2955 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+4.6654P] 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_number_reflns 5165 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0818 _refine_ls_wR_factor_gt 0.0743 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _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 0.365840(15) 0.499517(13) 0.052407(11) 0.03202(7) Uani 1 1 d . . . C1 C 0.3682(4) 0.6065(3) -0.0969(3) 0.0293(11) Uani 1 1 d . . . C2 C 0.3698(4) 0.6302(3) -0.1720(3) 0.0341(13) Uani 1 1 d . . . H2 H 0.3678 0.5965 -0.2126 0.041 Uiso 1 1 calc R . . C3 C 0.3747(4) 0.7078(3) -0.1858(3) 0.0296(12) Uani 1 1 d . . . C4 C 0.3811(4) 0.7585(3) -0.1245(3) 0.0303(12) Uani 1 1 d . . . C5 C 0.3819(4) 0.7337(3) -0.0457(3) 0.0320(13) Uani 1 1 d . . . H5 H 0.3869 0.7668 -0.0047 0.038 Uiso 1 1 calc R . . C6 C 0.3747(4) 0.6581(3) -0.0342(3) 0.0284(12) Uani 1 1 d . . . C7 C 0.3711(4) 0.3917(3) 0.2008(3) 0.0302(12) Uani 1 1 d . . . C8 C 0.3758(4) 0.3677(3) 0.2755(3) 0.0361(14) Uani 1 1 d . . . H8 H 0.3779 0.4013 0.3161 0.043 Uiso 1 1 calc R . . C9 C 0.3773(4) 0.2900(3) 0.2896(3) 0.0340(13) Uani 1 1 d . . . C10 C 0.3745(4) 0.2390(3) 0.2262(3) 0.0333(13) Uani 1 1 d . . . C11 C 0.3700(4) 0.2649(3) 0.1502(3) 0.0317(12) Uani 1 1 d . . . H11 H 0.3702 0.2320 0.1088 0.038 Uiso 1 1 calc R . . C12 C 0.3653(4) 0.3406(3) 0.1380(3) 0.0308(12) Uani 1 1 d . . . N1 N 0.3737(3) 0.7404(3) -0.2556(3) 0.0351(11) Uani 1 1 d . . . N2 N 0.3847(3) 0.8304(2) -0.1475(3) 0.0357(11) Uani 1 1 d . . . N3 N 0.3763(3) 0.1666(2) 0.2491(3) 0.0408(12) Uani 1 1 d . . . N4 N 0.3808(4) 0.2570(3) 0.3601(3) 0.0457(13) Uani 1 1 d . . . Na1 Na 0.5306(2) 0.44565(14) 0.42778(16) 0.0596(7) Uani 1 1 d . . . O1 O 0.6368(3) 0.3535(2) 0.3891(3) 0.0602(13) Uani 1 1 d . . . O2 O 0.4057(4) 0.3655(3) 0.4803(3) 0.0716(15) Uani 1 1 d . . . O3 O 0.6127(4) 0.5310(3) 0.3485(4) 0.100(2) Uani 1 1 d . . . O4 O 0.3988(3) 0.5361(2) 0.4449(3) 0.0525(12) Uani 1 1 d . . . S1 S 0.37621(13) 0.62755(8) 0.06232(8) 0.0406(4) Uani 1 1 d . . . S2 S 0.35519(12) 0.51037(7) -0.08009(8) 0.0384(3) Uani 1 1 d . . . S3 S 0.35431(13) 0.37158(8) 0.04202(8) 0.0405(4) Uani 1 1 d . . . S4 S 0.36999(14) 0.48848(7) 0.18516(8) 0.0460(4) Uani 1 1 d . . . S5 S 0.37988(12) 0.82926(8) -0.24070(8) 0.0384(3) Uani 1 1 d . . . S6 S 0.38077(13) 0.16793(8) 0.34294(10) 0.0464(4) 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 0.03764(12) 0.02893(10) 0.02949(10) 0.00610(10) 0.00012(10) 0.00065(13) C1 0.034(3) 0.023(2) 0.030(3) -0.003(2) 0.003(3) 0.003(2) C2 0.044(3) 0.030(3) 0.028(3) -0.003(2) -0.002(3) 0.000(3) C3 0.035(3) 0.029(2) 0.025(2) 0.000(2) -0.001(3) 0.003(3) C4 0.029(3) 0.024(2) 0.038(3) -0.001(2) 0.000(3) 0.002(3) C5 0.044(4) 0.026(2) 0.025(3) 0.001(2) -0.001(3) 0.000(3) C6 0.032(3) 0.032(3) 0.021(2) 0.003(2) 0.001(2) -0.001(3) C7 0.036(3) 0.028(2) 0.027(2) 0.005(2) -0.001(3) -0.001(3) C8 0.050(4) 0.031(3) 0.028(3) 0.000(2) -0.001(3) -0.007(3) C9 0.033(3) 0.033(3) 0.036(3) 0.009(3) -0.004(3) -0.003(3) C10 0.034(3) 0.029(3) 0.037(3) 0.005(3) -0.004(3) -0.004(3) C11 0.036(3) 0.028(2) 0.031(3) -0.004(2) -0.002(3) 0.000(3) C12 0.028(3) 0.033(3) 0.031(3) 0.002(2) 0.000(3) -0.004(3) N1 0.043(3) 0.035(2) 0.027(2) 0.002(2) -0.003(3) 0.002(2) N2 0.043(3) 0.029(2) 0.035(2) 0.002(2) -0.001(2) -0.001(2) N3 0.050(3) 0.030(2) 0.043(3) 0.004(2) -0.003(3) -0.006(2) N4 0.060(4) 0.040(3) 0.037(3) 0.008(2) -0.006(3) -0.007(3) Na1 0.0695(19) 0.0486(14) 0.0606(17) 0.0001(14) -0.0029(15) 0.0062(14) O1 0.076(4) 0.057(3) 0.047(3) -0.011(2) 0.000(3) 0.004(3) O2 0.095(4) 0.057(3) 0.063(3) 0.006(3) 0.013(3) -0.004(3) O3 0.093(4) 0.085(4) 0.122(5) 0.064(4) -0.002(4) -0.005(4) O4 0.058(3) 0.032(2) 0.067(3) 0.008(2) -0.006(3) 0.006(2) S1 0.0647(11) 0.0323(7) 0.0247(6) 0.0019(6) -0.0006(7) -0.0035(8) S2 0.0604(10) 0.0244(7) 0.0306(6) 0.0011(6) 0.0003(7) 0.0001(7) S3 0.0648(11) 0.0302(7) 0.0265(7) 0.0016(6) -0.0019(8) 0.0002(8) S4 0.0814(12) 0.0257(7) 0.0309(6) 0.0039(6) -0.0034(8) -0.0029(8) S5 0.0496(9) 0.0311(7) 0.0346(7) 0.0082(7) -0.0004(8) -0.0013(7) S6 0.0626(11) 0.0329(7) 0.0437(8) 0.0146(8) -0.0043(9) -0.0033(8) _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 S2 2.3090(15) . y Au1 S4 2.3100(14) . y Au1 S3 2.3174(15) . y Au1 S1 2.3176(15) . y C1 C2 1.369(7) . y C1 C6 1.434(7) . y C1 S2 1.765(5) . y C2 C3 1.421(7) . y C2 H2 0.9300 . ? C3 N1 1.345(6) . y C3 C4 1.403(7) . y C4 N2 1.357(6) . y C4 C5 1.438(7) . y C5 C6 1.379(7) . y C5 H5 0.9300 . ? C6 S1 1.761(5) . y C7 C8 1.367(7) . y C7 C12 1.426(7) . y C7 S4 1.765(5) . y C8 C9 1.421(7) . y C8 H8 0.9300 . ? C9 N4 1.359(7) . y C9 C10 1.433(8) . y C10 N3 1.363(6) . y C10 C11 1.399(8) . y C11 C12 1.382(7) . y C11 H11 0.9300 . ? C12 S3 1.761(5) . y N1 S5 1.623(5) . y N2 S5 1.616(5) . y N3 S6 1.628(5) . y N4 S6 1.632(5) . y Na1 O1 2.282(5) . y Na1 O3 2.335(6) . y Na1 O2 2.384(6) . y Na1 O4 2.415(5) . y Na1 O4 2.422(5) 5_666 y Na1 Na1 3.282(5) 5_666 y O4 Na1 2.422(5) 5_666 y 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 S2 Au1 S4 177.85(6) . . y S2 Au1 S3 90.17(5) . . y S4 Au1 S3 89.62(5) . . y S2 Au1 S1 89.60(5) . . y S4 Au1 S1 90.60(5) . . y S3 Au1 S1 179.57(6) . . y C2 C1 C6 121.1(5) . . y C2 C1 S2 117.7(4) . . y C6 C1 S2 121.2(4) . . y C1 C2 C3 117.9(5) . . y C1 C2 H2 121.0 . . ? C3 C2 H2 121.0 . . ? N1 C3 C4 113.4(5) . . y N1 C3 C2 125.6(5) . . y C4 C3 C2 121.1(5) . . y N2 C4 C3 113.7(5) . . y N2 C4 C5 125.2(5) . . y C3 C4 C5 121.1(5) . . y C6 C5 C4 116.4(5) . . y C6 C5 H5 121.8 . . ? C4 C5 H5 121.8 . . ? C5 C6 C1 122.3(5) . . y C5 C6 S1 116.5(4) . . y C1 C6 S1 121.2(4) . . y C8 C7 C12 121.4(5) . . y C8 C7 S4 117.3(4) . . y C12 C7 S4 121.3(4) . . y C7 C8 C9 118.4(5) . . y C7 C8 H8 120.8 . . ? C9 C8 H8 120.8 . . ? N4 C9 C8 125.8(5) . . y N4 C9 C10 114.2(5) . . y C8 C9 C10 119.9(5) . . y N3 C10 C11 126.5(5) . . y N3 C10 C9 112.9(5) . . y C11 C10 C9 120.6(5) . . y C12 C11 C10 118.4(5) . . y C12 C11 H11 120.8 . . ? C10 C11 H11 120.8 . . ? C11 C12 C7 121.2(5) . . y C11 C12 S3 117.4(4) . . y C7 C12 S3 121.4(4) . . y C3 N1 S5 106.7(4) . . y C4 N2 S5 106.2(4) . . y C10 N3 S6 106.1(4) . . y C9 N4 S6 105.4(4) . . y O1 Na1 O3 90.9(2) . . y O1 Na1 O2 96.0(2) . . y O3 Na1 O2 162.0(2) . . y O1 Na1 O4 168.0(2) . . y O3 Na1 O4 88.2(2) . . y O2 Na1 O4 81.64(19) . . y O1 Na1 O4 97.20(18) . 5_666 y O3 Na1 O4 105.4(2) . 5_666 y O2 Na1 O4 90.31(19) . 5_666 y O4 Na1 O4 94.56(17) . 5_666 y O1 Na1 Na1 144.3(2) . 5_666 y O3 Na1 Na1 99.9(2) . 5_666 y O2 Na1 Na1 84.09(16) . 5_666 y O4 Na1 Na1 47.37(13) . 5_666 y O4 Na1 Na1 47.19(13) 5_666 5_666 y Na1 O4 Na1 85.44(17) . 5_666 y C6 S1 Au1 103.91(18) . . y C1 S2 Au1 103.97(18) . . y C12 S3 Au1 103.65(18) . . y C7 S4 Au1 103.77(18) . . y N2 S5 N1 100.0(2) . . y N3 S6 N4 101.3(2) . . y _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.197 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.118 #=============================End of the Crysal data of Compound 1 data_skd740_m _database_code_depnum_ccdc_archive 'CCDC 772142' #TrackingRef 'crystal-data.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H20 Au N4 Na O4 S6' _chemical_formula_sum 'C16 H20 Au N4 Na O4 S6' _chemical_formula_weight 744.68 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' 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' Na Na 0.0362 0.0249 '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' S S 0.1246 0.1234 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M p-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4087(5) _cell_length_b 9.1583(6) _cell_length_c 10.1717(7) _cell_angle_alpha 63.7770(10) _cell_angle_beta 76.7350(10) _cell_angle_gamma 86.0330(10) _cell_volume 602.20(7) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6282 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 26.03 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.053 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 362 _exptl_absorpt_coefficient_mu 6.678 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1492 _exptl_absorpt_correction_T_max 0.6171 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6241 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_sigmaI/netI 0.0203 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 26.03 _reflns_number_total 2361 _reflns_number_gt 2361 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SADABs' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0514P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2361 _refine_ls_number_parameters 158 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0155 _refine_ls_R_factor_gt 0.0155 _refine_ls_wR_factor_ref 0.0401 _refine_ls_wR_factor_gt 0.0401 _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_restrained_S_all 1.125 _refine_ls_shift/su_max 0.000 _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 1.0000 0.0000 0.5000 0.01100(5) Uani 1 2 d S . . S3 S 1.35615(8) 0.89868(7) 0.19727(6) 0.01397(12) Uani 1 1 d . . . S1 S 0.87028(8) 0.25215(7) 0.40750(6) 0.01350(12) Uani 1 1 d . . . S2 S 1.27628(8) 0.12222(7) 0.47465(6) 0.01381(12) Uani 1 1 d . . . N1 N 1.1539(3) 0.8277(2) 0.2129(2) 0.0138(4) Uani 1 1 d . . . N2 N 1.4631(3) 0.7296(2) 0.2671(2) 0.0148(4) Uani 1 1 d . . . C1 C 1.0519(3) 0.3888(3) 0.3702(2) 0.0116(4) Uani 1 1 d . . . C6 C 1.0167(3) 0.5521(3) 0.3106(2) 0.0127(4) Uani 1 1 d . . . H6 H 0.9004 0.5880 0.2924 0.015 Uiso 1 1 calc R . . C5 C 1.1619(3) 0.6643(3) 0.2775(2) 0.0126(4) Uani 1 1 d . . . C4 C 1.3395(3) 0.6078(3) 0.3080(2) 0.0133(5) Uani 1 1 d . . . C3 C 1.3725(3) 0.4388(3) 0.3722(3) 0.0139(4) Uani 1 1 d . . . H3 H 1.4868 0.4012 0.3943 0.017 Uiso 1 1 calc R . . C2 C 1.2308(3) 0.3320(3) 0.4009(2) 0.0126(4) Uani 1 1 d . . . O1 O 0.8037(3) 0.7896(2) 0.0341(2) 0.0189(4) Uani 1 1 d . . . C7 C 0.8063(4) 0.6575(3) -0.0041(3) 0.0246(6) Uani 1 1 d . . . H7A H 0.8902 0.6845 -0.0995 0.037 Uiso 1 1 calc R . . H7B H 0.6839 0.6370 -0.0101 0.037 Uiso 1 1 calc R . . H7C H 0.8467 0.5619 0.0716 0.037 Uiso 1 1 calc R . . O2 O 0.7387(3) 1.0461(2) 0.1566(2) 0.0209(4) Uani 1 1 d . . . C8 C 0.6680(4) 1.2046(3) 0.1226(3) 0.0214(5) Uani 1 1 d . . . H8A H 0.7602 1.2739 0.1218 0.032 Uiso 1 1 calc R . . H8B H 0.5585 1.1973 0.1974 0.032 Uiso 1 1 calc R . . H8C H 0.6379 1.2494 0.0256 0.032 Uiso 1 1 calc R . . Na1 Na 1.0000 1.0000 0.0000 0.0155(3) Uani 1 2 d S . . H1A H 0.717(6) 0.773(5) 0.104(4) 0.036(10) Uiso 1 1 d . . . H2A H 0.747(6) 1.006(5) 0.241(5) 0.050(12) Uiso 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 0.01163(8) 0.00898(8) 0.01117(7) -0.00359(5) -0.00178(5) -0.00043(5) S3 0.0133(3) 0.0107(3) 0.0158(3) -0.0042(2) -0.0020(2) -0.0015(2) S1 0.0116(3) 0.0096(3) 0.0178(3) -0.0041(2) -0.0043(2) -0.0004(2) S2 0.0118(3) 0.0098(3) 0.0177(3) -0.0040(2) -0.0037(2) -0.0001(2) N1 0.0150(10) 0.0110(10) 0.0132(9) -0.0037(8) -0.0022(8) 0.0002(8) N2 0.0125(10) 0.0140(10) 0.0160(9) -0.0052(8) -0.0022(8) -0.0007(8) C1 0.0128(11) 0.0110(11) 0.0099(10) -0.0040(8) -0.0011(9) -0.0007(9) C6 0.0125(11) 0.0124(11) 0.0114(10) -0.0036(9) -0.0030(9) 0.0003(8) C5 0.0134(11) 0.0132(11) 0.0107(10) -0.0052(9) -0.0020(9) 0.0010(9) C4 0.0131(12) 0.0141(12) 0.0120(10) -0.0058(9) -0.0008(9) -0.0007(9) C3 0.0102(11) 0.0136(11) 0.0155(11) -0.0046(9) -0.0024(9) 0.0007(8) C2 0.0143(12) 0.0109(11) 0.0107(10) -0.0037(8) -0.0010(9) 0.0002(9) O1 0.0164(9) 0.0157(9) 0.0226(9) -0.0084(7) -0.0003(8) -0.0010(7) C7 0.0256(14) 0.0238(14) 0.0295(14) -0.0163(11) -0.0069(11) 0.0029(11) O2 0.0228(10) 0.0216(9) 0.0167(9) -0.0067(8) -0.0060(8) 0.0040(7) C8 0.0209(13) 0.0215(13) 0.0217(12) -0.0099(10) -0.0038(10) 0.0002(10) Na1 0.0134(6) 0.0124(6) 0.0183(6) -0.0042(5) -0.0042(5) 0.0006(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 S2 2.3085(6) 2_756 ? Au1 S2 2.3085(6) . ? Au1 S1 2.3085(6) 2_756 ? Au1 S1 2.3085(6) . ? S3 N1 1.621(2) . ? S3 N2 1.627(2) . ? S1 C1 1.761(2) . ? S2 C2 1.767(2) . ? N1 C5 1.346(3) . ? N1 Na1 2.518(2) . ? N2 C4 1.347(3) . ? C1 C6 1.374(3) . ? C1 C2 1.441(3) . ? C6 C5 1.417(3) . ? C6 H6 0.9300 . ? C5 C4 1.430(3) . ? C4 C3 1.417(3) . ? C3 C2 1.376(3) . ? C3 H3 0.9300 . ? O1 C7 1.423(3) . ? O1 Na1 2.3479(18) . ? O1 H1A 0.80(4) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? O2 C8 1.427(3) . ? O2 Na1 2.3511(19) . ? O2 H2A 0.78(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? Na1 O1 2.3479(18) 2_775 ? Na1 O2 2.3511(19) 2_775 ? Na1 N1 2.518(2) 2_775 ? 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 S2 Au1 S2 180.0 2_756 . ? S2 Au1 S1 90.01(2) 2_756 2_756 ? S2 Au1 S1 89.99(2) . 2_756 ? S2 Au1 S1 89.99(2) 2_756 . ? S2 Au1 S1 90.01(2) . . ? S1 Au1 S1 179.999(1) 2_756 . ? N1 S3 N2 100.29(11) . . ? C1 S1 Au1 103.82(8) . . ? C2 S2 Au1 103.88(8) . . ? C5 N1 S3 106.59(16) . . ? C5 N1 Na1 127.01(15) . . ? S3 N1 Na1 114.02(10) . . ? C4 N2 S3 106.59(16) . . ? C6 C1 C2 121.1(2) . . ? C6 C1 S1 117.48(18) . . ? C2 C1 S1 121.39(17) . . ? C1 C6 C5 118.4(2) . . ? C1 C6 H6 120.8 . . ? C5 C6 H6 120.8 . . ? N1 C5 C6 126.1(2) . . ? N1 C5 C4 113.4(2) . . ? C6 C5 C4 120.4(2) . . ? N2 C4 C3 126.4(2) . . ? N2 C4 C5 113.1(2) . . ? C3 C4 C5 120.5(2) . . ? C2 C3 C4 118.2(2) . . ? C2 C3 H3 120.9 . . ? C4 C3 H3 120.9 . . ? C3 C2 C1 121.3(2) . . ? C3 C2 S2 117.75(18) . . ? C1 C2 S2 120.89(17) . . ? C7 O1 Na1 140.13(17) . . ? C7 O1 H1A 107(3) . . ? Na1 O1 H1A 111(3) . . ? O1 C7 H7A 109.5 . . ? O1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C8 O2 Na1 122.17(15) . . ? C8 O2 H2A 108(3) . . ? Na1 O2 H2A 112(3) . . ? O2 C8 H8A 109.5 . . ? O2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O1 Na1 O1 180.00(10) . 2_775 ? O1 Na1 O2 98.25(7) . 2_775 ? O1 Na1 O2 81.75(7) 2_775 2_775 ? O1 Na1 O2 81.75(7) . . ? O1 Na1 O2 98.25(7) 2_775 . ? O2 Na1 O2 180.0 2_775 . ? O1 Na1 N1 95.58(6) . . ? O1 Na1 N1 84.42(6) 2_775 . ? O2 Na1 N1 85.82(7) 2_775 . ? O2 Na1 N1 94.18(7) . . ? O1 Na1 N1 84.41(6) . 2_775 ? O1 Na1 N1 95.59(6) 2_775 2_775 ? O2 Na1 N1 94.18(7) 2_775 2_775 ? O2 Na1 N1 85.82(7) . 2_775 ? N1 Na1 N1 180.0 . 2_775 ? 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_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 Au1 S1 C1 -179.47(8) 2_756 . . . ? S2 Au1 S1 C1 0.53(8) . . . . ? S1 Au1 S1 C1 0(11) 2_756 . . . ? S2 Au1 S2 C2 19(31) 2_756 . . . ? S1 Au1 S2 C2 179.89(8) 2_756 . . . ? S1 Au1 S2 C2 -0.11(8) . . . . ? N2 S3 N1 C5 1.07(17) . . . . ? N2 S3 N1 Na1 -144.05(10) . . . . ? N1 S3 N2 C4 -0.74(17) . . . . ? Au1 S1 C1 C6 179.00(16) . . . . ? Au1 S1 C1 C2 -1.02(19) . . . . ? C2 C1 C6 C5 1.0(3) . . . . ? S1 C1 C6 C5 -179.00(16) . . . . ? S3 N1 C5 C6 -178.96(19) . . . . ? Na1 N1 C5 C6 -39.8(3) . . . . ? S3 N1 C5 C4 -1.1(2) . . . . ? Na1 N1 C5 C4 138.08(16) . . . . ? C1 C6 C5 N1 176.8(2) . . . . ? C1 C6 C5 C4 -1.0(3) . . . . ? S3 N2 C4 C3 179.0(2) . . . . ? S3 N2 C4 C5 0.2(2) . . . . ? N1 C5 C4 N2 0.6(3) . . . . ? C6 C5 C4 N2 178.62(19) . . . . ? N1 C5 C4 C3 -178.3(2) . . . . ? C6 C5 C4 C3 -0.3(3) . . . . ? N2 C4 C3 C2 -177.3(2) . . . . ? C5 C4 C3 C2 1.4(3) . . . . ? C4 C3 C2 C1 -1.4(3) . . . . ? C4 C3 C2 S2 177.74(17) . . . . ? C6 C1 C2 C3 0.2(3) . . . . ? S1 C1 C2 C3 -179.80(17) . . . . ? C6 C1 C2 S2 -178.95(17) . . . . ? S1 C1 C2 S2 1.1(3) . . . . ? Au1 S2 C2 C3 -179.65(16) . . . . ? Au1 S2 C2 C1 -0.48(19) . . . . ? C7 O1 Na1 O1 144(9) . . . 2_775 ? C7 O1 Na1 O2 3.7(3) . . . 2_775 ? C7 O1 Na1 O2 -176.3(3) . . . . ? C7 O1 Na1 N1 -82.9(3) . . . . ? C7 O1 Na1 N1 97.1(3) . . . 2_775 ? C8 O2 Na1 O1 -132.52(18) . . . . ? C8 O2 Na1 O1 47.48(18) . . . 2_775 ? C8 O2 Na1 O2 -113(26) . . . 2_775 ? C8 O2 Na1 N1 132.43(18) . . . . ? C8 O2 Na1 N1 -47.57(18) . . . 2_775 ? C5 N1 Na1 O1 20.7(2) . . . . ? S3 N1 Na1 O1 157.40(11) . . . . ? C5 N1 Na1 O1 -159.3(2) . . . 2_775 ? S3 N1 Na1 O1 -22.60(11) . . . 2_775 ? C5 N1 Na1 O2 -77.16(19) . . . 2_775 ? S3 N1 Na1 O2 59.50(11) . . . 2_775 ? C5 N1 Na1 O2 102.84(19) . . . . ? S3 N1 Na1 O2 -120.50(11) . . . . ? C5 N1 Na1 N1 -5(24) . . . 2_775 ? S3 N1 Na1 N1 132(24) . . . 2_775 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.03 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.877 _refine_diff_density_min -1.350 _refine_diff_density_rms 0.180 #=============================End of the Crysal data of Compound 2 data_skd676_m _database_code_depnum_ccdc_archive 'CCDC 772143' #TrackingRef 'crystal-data.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H18 Au N6 Na O2 S6' _chemical_formula_sum 'C18 H18 Au N6 Na O2 S6' _chemical_formula_weight 762.70 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Triclinic _symmetry_space_group_name_H-M p-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4687(7) _cell_length_b 8.6531(7) _cell_length_c 9.2081(7) _cell_angle_alpha 106.4670(10) _cell_angle_beta 95.2890(10) _cell_angle_gamma 98.9410(10) _cell_volume 632.59(9) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6405 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 26.02 _exptl_crystal_description block _exptl_crystal_colour winered _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.002 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 370 _exptl_absorpt_coefficient_mu 6.356 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1664 _exptl_absorpt_correction_T_max 0.5690 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6479 _diffrn_reflns_av_R_equivalents 0.0155 _diffrn_reflns_av_sigmaI/netI 0.0182 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 26.02 _reflns_number_total 2463 _reflns_number_gt 2462 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3172P] 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_number_reflns 2463 _refine_ls_number_parameters 159 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0172 _refine_ls_R_factor_gt 0.0172 _refine_ls_wR_factor_ref 0.0434 _refine_ls_wR_factor_gt 0.0434 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _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 0.5000 1.0000 1.0000 0.01970(6) Uani 1 2 d S . . C1 C 0.3338(3) 0.7066(3) 0.6975(3) 0.0211(5) Uani 1 1 d . . . C2 C 0.4404(3) 0.6302(3) 0.7731(3) 0.0200(5) Uani 1 1 d . . . C3 C 0.4512(3) 0.4684(3) 0.7094(3) 0.0200(5) Uani 1 1 d . . . H3 H 0.5223 0.4199 0.7569 0.024 Uiso 1 1 calc R . . C4 C 0.3517(3) 0.3783(3) 0.5702(3) 0.0201(5) Uani 1 1 d . . . C5 C 0.2419(3) 0.4542(3) 0.4983(3) 0.0214(5) Uani 1 1 d . . . C6 C 0.2352(3) 0.6203(3) 0.5635(3) 0.0223(5) Uani 1 1 d . . . H6 H 0.1653 0.6705 0.5167 0.027 Uiso 1 1 calc R . . C7 C 0.2185(3) -0.2167(3) 0.1954(3) 0.0232(5) Uani 1 1 d . . . H7 H 0.2880 -0.2287 0.1221 0.028 Uiso 1 1 calc R . . C8 C 0.0016(4) -0.2929(4) -0.0174(3) 0.0364(7) Uani 1 1 d . . . H8A H 0.0906 -0.2996 -0.0750 0.055 Uiso 1 1 calc R . . H8B H -0.0540 -0.2097 -0.0346 0.055 Uiso 1 1 calc R . . H8C H -0.0715 -0.3968 -0.0496 0.055 Uiso 1 1 calc R . . C9 C -0.0565(4) -0.2417(5) 0.2497(4) 0.0387(7) Uani 1 1 d . . . H9A H -0.0023 -0.2082 0.3530 0.058 Uiso 1 1 calc R . . H9B H -0.1247 -0.3475 0.2280 0.058 Uiso 1 1 calc R . . H9C H -0.1210 -0.1632 0.2373 0.058 Uiso 1 1 calc R . . N1 N 0.1517(3) 0.3516(3) 0.3693(3) 0.0252(5) Uani 1 1 d . . . N2 N 0.3421(3) 0.2183(3) 0.4939(3) 0.0227(5) Uani 1 1 d . . . N3 N 0.0620(3) -0.2513(3) 0.1452(3) 0.0234(5) Uani 1 1 d . . . Na1 Na 0.5000 0.0000 0.5000 0.0204(3) Uani 1 2 d S . . O1 O 0.2806(2) -0.1698(3) 0.3305(2) 0.0300(4) Uani 1 1 d . . . S1 S 0.32807(9) 0.91706(8) 0.77159(8) 0.02582(15) Uani 1 1 d . . . S2 S 0.55724(8) 0.73911(8) 0.95151(7) 0.02208(14) Uani 1 1 d . . . S3 S 0.20501(8) 0.17591(8) 0.34608(8) 0.02581(15) 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 0.01917(8) 0.01670(8) 0.02372(9) 0.00582(5) 0.00591(5) 0.00374(5) C1 0.0210(12) 0.0197(12) 0.0236(13) 0.0068(10) 0.0072(10) 0.0039(10) C2 0.0191(12) 0.0206(13) 0.0201(12) 0.0055(10) 0.0057(10) 0.0026(10) C3 0.0196(12) 0.0196(12) 0.0221(12) 0.0075(10) 0.0042(10) 0.0050(10) C4 0.0203(12) 0.0202(12) 0.0227(13) 0.0095(10) 0.0070(10) 0.0041(10) C5 0.0214(12) 0.0244(13) 0.0196(12) 0.0081(10) 0.0051(10) 0.0044(10) C6 0.0213(12) 0.0261(13) 0.0237(13) 0.0121(11) 0.0043(10) 0.0075(10) C7 0.0199(12) 0.0201(13) 0.0295(14) 0.0090(11) 0.0032(10) 0.0015(10) C8 0.0363(17) 0.0440(18) 0.0241(15) 0.0078(13) -0.0052(12) 0.0037(14) C9 0.0252(15) 0.058(2) 0.0382(17) 0.0195(16) 0.0098(13) 0.0118(14) N1 0.0270(12) 0.0264(12) 0.0221(11) 0.0073(10) 0.0020(9) 0.0062(10) N2 0.0237(11) 0.0194(11) 0.0244(11) 0.0057(9) 0.0029(9) 0.0044(9) N3 0.0212(11) 0.0263(12) 0.0226(11) 0.0088(9) 0.0011(9) 0.0029(9) Na1 0.0182(7) 0.0169(7) 0.0227(7) 0.0031(6) -0.0045(5) 0.0036(5) O1 0.0278(10) 0.0268(10) 0.0320(11) 0.0090(9) -0.0064(8) 0.0013(8) S1 0.0286(3) 0.0184(3) 0.0300(4) 0.0063(3) -0.0004(3) 0.0079(3) S2 0.0242(3) 0.0193(3) 0.0220(3) 0.0043(2) 0.0013(2) 0.0067(2) S3 0.0279(3) 0.0232(3) 0.0232(3) 0.0032(3) -0.0006(3) 0.0057(3) _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 S1 2.3051(7) 2_677 ? Au1 S1 2.3051(7) . ? Au1 S2 2.3107(7) . ? Au1 S2 2.3107(7) 2_677 ? C1 C6 1.368(4) . ? C1 C2 1.437(4) . ? C1 S1 1.765(3) . ? C2 C3 1.377(4) . ? C2 S2 1.761(3) . ? C3 C4 1.411(4) . ? C3 H3 0.9300 . ? C4 N2 1.349(3) . ? C4 C5 1.434(4) . ? C5 N1 1.344(4) . ? C5 C6 1.404(4) . ? C6 H6 0.9300 . ? C7 O1 1.232(4) . ? C7 N3 1.320(4) . ? C7 H7 0.9300 . ? C8 N3 1.460(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 N3 1.449(4) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? N1 S3 1.615(2) . ? N2 S3 1.622(2) . ? N2 Na1 2.488(2) . ? Na1 O1 2.316(2) 2_656 ? Na1 O1 2.316(2) . ? Na1 N2 2.488(2) 2_656 ? Na1 S1 3.2020(8) 2_666 ? Na1 S1 3.2021(8) 1_545 ? S1 Na1 3.2021(8) 1_565 ? 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 S1 Au1 S1 179.999(2) 2_677 . ? S1 Au1 S2 89.94(2) 2_677 . ? S1 Au1 S2 90.06(2) . . ? S1 Au1 S2 90.06(2) 2_677 2_677 ? S1 Au1 S2 89.94(2) . 2_677 ? S2 Au1 S2 180.0 . 2_677 ? C6 C1 C2 121.5(2) . . ? C6 C1 S1 117.2(2) . . ? C2 C1 S1 121.3(2) . . ? C3 C2 C1 120.9(2) . . ? C3 C2 S2 118.1(2) . . ? C1 C2 S2 121.05(19) . . ? C2 C3 C4 118.3(2) . . ? C2 C3 H3 120.9 . . ? C4 C3 H3 120.9 . . ? N2 C4 C3 126.6(2) . . ? N2 C4 C5 112.9(2) . . ? C3 C4 C5 120.4(2) . . ? N1 C5 C6 126.1(2) . . ? N1 C5 C4 113.5(2) . . ? C6 C5 C4 120.4(2) . . ? C1 C6 C5 118.5(2) . . ? C1 C6 H6 120.7 . . ? C5 C6 H6 120.7 . . ? O1 C7 N3 125.8(3) . . ? O1 C7 H7 117.1 . . ? N3 C7 H7 117.1 . . ? N3 C8 H8A 109.5 . . ? N3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 H9A 109.5 . . ? N3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 N1 S3 106.28(19) . . ? C4 N2 S3 106.23(18) . . ? C4 N2 Na1 137.23(18) . . ? S3 N2 Na1 115.70(12) . . ? C7 N3 C9 121.5(2) . . ? C7 N3 C8 121.3(2) . . ? C9 N3 C8 117.2(2) . . ? O1 Na1 O1 180.0 2_656 . ? O1 Na1 N2 83.55(7) 2_656 2_656 ? O1 Na1 N2 96.45(7) . 2_656 ? O1 Na1 N2 96.45(7) 2_656 . ? O1 Na1 N2 83.55(7) . . ? N2 Na1 N2 180.00(8) 2_656 . ? O1 Na1 S1 87.99(6) 2_656 2_666 ? O1 Na1 S1 92.01(6) . 2_666 ? N2 Na1 S1 92.31(5) 2_656 2_666 ? N2 Na1 S1 87.69(5) . 2_666 ? O1 Na1 S1 92.01(6) 2_656 1_545 ? O1 Na1 S1 87.99(6) . 1_545 ? N2 Na1 S1 87.69(5) 2_656 1_545 ? N2 Na1 S1 92.31(5) . 1_545 ? S1 Na1 S1 179.999(12) 2_666 1_545 ? C7 O1 Na1 143.47(19) . . ? C1 S1 Au1 103.61(9) . . ? C1 S1 Na1 91.78(9) . 1_565 ? Au1 S1 Na1 112.42(3) . 1_565 ? C2 S2 Au1 103.75(9) . . ? N1 S3 N2 101.00(12) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C7 H7 S2 0.93 2.89 3.803(3) 167.1 1_544 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.008 _refine_diff_density_min -1.114 _refine_diff_density_rms 0.096 #=============================End of the Crysal data of Compound 3 data_rams _database_code_depnum_ccdc_archive 'CCDC 772144' #TrackingRef 'crystal-data.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 Au N6 Na S6' _chemical_formula_sum 'C16 H10 Au N6 Na S6' _chemical_formula_weight 698.62 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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)/c _symmetry_space_group_name_Hall '-P 2ybc' 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 12.9803(14) _cell_length_b 10.1794(11) _cell_length_c 8.4481(9) _cell_angle_alpha 90.00 _cell_angle_beta 102.981(2) _cell_angle_gamma 90.00 _cell_volume 1087.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6374 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 28.21 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.133 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 668 _exptl_absorpt_coefficient_mu 7.376 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3201 _exptl_absorpt_correction_T_max 0.5258 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11244 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 26.36 _reflns_number_total 2224 _reflns_number_gt 2040 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+2.1625P] 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_number_reflns 2224 _refine_ls_number_parameters 140 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0471 _refine_ls_wR_factor_gt 0.0460 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _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 0.5000 0.5000 1.0000 0.01740(6) Uani 1 2 d S . . S1 S 0.61608(7) 0.67212(8) 1.07525(11) 0.02397(19) Uani 1 1 d . . . C1 C 0.7255(3) 0.5081(3) 0.9053(4) 0.0168(6) Uani 1 1 d . . . C2 C 0.8085(3) 0.4778(3) 0.8344(4) 0.0182(7) Uani 1 1 d . . . H2 H 0.8092 0.3991 0.7788 0.022 Uiso 1 1 calc R . . C6 C 0.7235(2) 0.6303(3) 0.9897(4) 0.0172(6) Uani 1 1 d . . . C4 C 0.8901(3) 0.6883(3) 0.9347(4) 0.0170(6) Uani 1 1 d . . . C5 C 0.8044(3) 0.7181(3) 1.0058(4) 0.0181(7) Uani 1 1 d . . . H5 H 0.8031 0.7962 1.0624 0.022 Uiso 1 1 calc R . . C3 C 0.8921(2) 0.5681(3) 0.8477(4) 0.0155(6) Uani 1 1 d . . . S3 S 1.04836(6) 0.68775(8) 0.83593(10) 0.01865(17) Uani 1 1 d . . . S2 S 0.62412(7) 0.39188(8) 0.89177(11) 0.02363(19) Uani 1 1 d . . . N2 N 0.9746(2) 0.7653(3) 0.9358(3) 0.0181(6) Uani 1 1 d . . . N1 N 0.9781(2) 0.5563(3) 0.7838(3) 0.0181(6) Uani 1 1 d . . . Na1 Na 1.0000 0.5000 0.5000 0.0171(4) Uani 1 2 d S . . N3 N 0.8128(2) 0.4395(3) 0.4123(4) 0.0278(7) Uani 1 1 d . . . C7 C 0.7267(3) 0.4454(4) 0.4212(4) 0.0225(7) Uani 1 1 d . . . C8 C 0.6183(3) 0.4559(4) 0.4391(5) 0.0272(8) Uani 1 1 d . . . H8A H 0.6125 0.4171 0.5403 0.041 Uiso 1 1 calc R . . H8B H 0.5722 0.4107 0.3511 0.041 Uiso 1 1 calc R . . H8C H 0.5984 0.5468 0.4376 0.041 Uiso 1 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 0.01604(10) 0.01690(10) 0.02077(10) -0.00125(7) 0.00732(7) -0.00257(7) S1 0.0211(4) 0.0204(4) 0.0344(5) -0.0093(4) 0.0146(4) -0.0053(3) C1 0.0172(16) 0.0148(15) 0.0183(15) 0.0013(13) 0.0037(12) -0.0008(13) C2 0.0213(17) 0.0162(16) 0.0173(16) -0.0029(13) 0.0051(13) -0.0014(13) C6 0.0167(16) 0.0190(16) 0.0162(15) -0.0003(13) 0.0047(12) 0.0016(13) C4 0.0188(16) 0.0174(16) 0.0146(15) 0.0013(13) 0.0032(12) -0.0024(13) C5 0.0199(16) 0.0161(15) 0.0186(16) -0.0032(13) 0.0050(13) -0.0026(13) C3 0.0165(16) 0.0170(16) 0.0120(14) 0.0044(12) 0.0011(12) 0.0017(13) S3 0.0168(4) 0.0209(4) 0.0192(4) -0.0018(3) 0.0060(3) -0.0037(3) S2 0.0210(4) 0.0176(4) 0.0361(5) -0.0066(4) 0.0144(4) -0.0053(3) N2 0.0179(14) 0.0199(14) 0.0166(13) -0.0009(12) 0.0044(11) -0.0035(11) N1 0.0172(14) 0.0218(14) 0.0156(13) -0.0013(12) 0.0042(11) -0.0013(12) Na1 0.0156(9) 0.0178(9) 0.0190(9) -0.0014(7) 0.0060(7) 0.0007(7) N3 0.0198(17) 0.0293(17) 0.0344(18) 0.0012(14) 0.0064(13) 0.0018(13) C7 0.0219(19) 0.0214(17) 0.0227(17) -0.0016(15) 0.0021(14) -0.0005(14) C8 0.0210(18) 0.0289(19) 0.032(2) 0.0021(16) 0.0074(15) 0.0009(15) _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 S2 2.3033(9) 3_667 ? Au1 S2 2.3033(9) . ? Au1 S1 2.3052(9) 3_667 ? Au1 S1 2.3052(9) . ? S1 C6 1.761(3) . ? C1 C2 1.380(5) . ? C1 C6 1.437(4) . ? C1 S2 1.754(3) . ? C2 C3 1.407(5) . ? C2 H2 0.9300 . ? C6 C5 1.362(4) . ? C4 N2 1.346(4) . ? C4 C5 1.411(4) . ? C4 C3 1.431(4) . ? C5 H5 0.9300 . ? C3 N1 1.349(4) . ? S3 N2 1.617(3) . ? S3 N1 1.623(3) . ? N2 Na1 2.456(3) 2_756 ? N1 Na1 2.542(3) . ? Na1 N3 2.455(3) . ? Na1 N3 2.455(3) 3_766 ? Na1 N2 2.456(3) 4_575 ? Na1 N2 2.456(3) 2_746 ? Na1 N1 2.542(3) 3_766 ? Na1 S3 3.3616(8) 3_766 ? N3 C7 1.138(4) . ? C7 C8 1.453(5) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? 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 S2 Au1 S2 180.0 3_667 . ? S2 Au1 S1 90.03(3) 3_667 3_667 ? S2 Au1 S1 89.97(3) . 3_667 ? S2 Au1 S1 89.97(3) 3_667 . ? S2 Au1 S1 90.03(3) . . ? S1 Au1 S1 180.0 3_667 . ? C6 S1 Au1 103.42(11) . . ? C2 C1 C6 120.7(3) . . ? C2 C1 S2 118.0(2) . . ? C6 C1 S2 121.3(2) . . ? C1 C2 C3 118.9(3) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? C5 C6 C1 121.2(3) . . ? C5 C6 S1 117.7(2) . . ? C1 C6 S1 121.1(2) . . ? N2 C4 C5 126.3(3) . . ? N2 C4 C3 113.1(3) . . ? C5 C4 C3 120.6(3) . . ? C6 C5 C4 118.7(3) . . ? C6 C5 H5 120.6 . . ? C4 C5 H5 120.6 . . ? N1 C3 C2 127.1(3) . . ? N1 C3 C4 113.2(3) . . ? C2 C3 C4 119.7(3) . . ? N2 S3 N1 100.46(14) . . ? C1 S2 Au1 103.49(11) . . ? C4 N2 S3 106.8(2) . . ? C4 N2 Na1 129.5(2) . 2_756 ? S3 N2 Na1 121.63(14) . 2_756 ? C3 N1 S3 106.4(2) . . ? C3 N1 Na1 132.4(2) . . ? S3 N1 Na1 105.46(13) . . ? N3 Na1 N3 180.0 . 3_766 ? N3 Na1 N2 95.90(10) . 4_575 ? N3 Na1 N2 84.10(10) 3_766 4_575 ? N3 Na1 N2 84.10(10) . 2_746 ? N3 Na1 N2 95.90(10) 3_766 2_746 ? N2 Na1 N2 180.0 4_575 2_746 ? N3 Na1 N1 88.37(10) . 3_766 ? N3 Na1 N1 91.63(10) 3_766 3_766 ? N2 Na1 N1 92.80(9) 4_575 3_766 ? N2 Na1 N1 87.20(9) 2_746 3_766 ? N3 Na1 N1 91.63(10) . . ? N3 Na1 N1 88.37(10) 3_766 . ? N2 Na1 N1 87.20(9) 4_575 . ? N2 Na1 N1 92.79(9) 2_746 . ? N1 Na1 N1 180.0 3_766 . ? N3 Na1 S3 67.55(7) . 3_766 ? N3 Na1 S3 112.45(7) 3_766 3_766 ? N2 Na1 S3 112.10(7) 4_575 3_766 ? N2 Na1 S3 67.90(7) 2_746 3_766 ? N1 Na1 S3 27.74(6) 3_766 3_766 ? N1 Na1 S3 152.26(6) . 3_766 ? C7 N3 Na1 152.5(3) . . ? N3 C7 C8 177.5(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.905 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.106 #=============================End of the Crysal data of Compound 4