data_again _audit_creation_method SHELXL-97 _chemical_name_systematic ; octakis(mu!3$-sulfido)-hexakis(methylamine) -hexa-tungsten ; _chemical_name_common 'Tungsten sulfide cluster with' _chemical_melting_point ? _chemical_formula_moiety 'W6 S8 (CH5N)6' _chemical_formula_sum 'C6 H30 N6 S8 W6' _chemical_formula_weight 1545.94 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _publ_author_name Jin, Song., Zhou, Ran., Scheuer, Ellen. M., Adamchuk, Jennifer., Rayburn, Lori. L., DiSalvo, Francis. J. ; _journal_name_full ; Inorganic Chemistry ; _journal_volume 40 _journal_year 2001 _journal_page_first 2666 _journal_page_last 2674 ; _cell_length_a 9.0847(5) _cell_length_b 9.1602(5) _cell_length_c 9.5660(5) _cell_angle_alpha 103.7320(10) _cell_angle_beta 116.6220(10) _cell_angle_gamma 106.2650(10) _cell_volume 619.10(6) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas 'NOT MEASURED' _exptl_crystal_density_diffrn 4.147 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 28.438 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.074905 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details ? _exptl_special_details ; octakis(mu!3$-sulfido)-hexakis(methylamine) -hexa-tungsten ; _diffrn_ambient_temperature 173(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 4234 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0392 _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 2.56 _diffrn_reflns_theta_max 24.71 _reflns_number_total 1987 _reflns_number_gt 1789 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction SHELXTL _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0900P)^2^+0.0000P] 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 1987 _refine_ls_number_parameters 121 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1239 _refine_ls_wR_factor_gt 0.1222 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.006 _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 W1 W 0.97011(6) 0.77966(6) 0.41202(6) 0.0086(2) Uani 1 1 d . . . W2 W 0.89130(6) 0.98906(6) 0.27547(6) 0.0086(2) Uani 1 1 d . . . W3 W 0.76642(6) 0.91450(6) 0.46528(6) 0.0085(2) Uani 1 1 d . . . S5 S 0.7108(4) 1.1175(4) 0.3413(4) 0.0137(7) Uani 1 1 d . . . S4 S 0.6591(4) 0.7105(4) 0.1837(4) 0.0163(7) Uani 1 1 d . . . S6 S 1.0930(4) 0.8690(4) 0.2456(4) 0.0127(7) Uani 1 1 d . . . S7 S 0.8608(4) 0.7279(4) 0.5959(4) 0.0147(7) Uani 1 1 d . . . N1 N 0.9158(14) 0.5077(13) 0.2976(13) 0.020(2) Uani 1 1 d . . . H1A H 1.009(10) 0.5026(14) 0.350(6) 0.025 Uiso 1 1 calc R . . H1B H 0.846(8) 0.454(6) 0.315(2) 0.025 Uiso 1 1 calc R . . N2 N 0.7514(13) 0.9588(13) -0.0043(12) 0.016(2) Uani 1 1 d . . . H2A H 0.671(9) 0.981(3) -0.025(3) 0.019 Uiso 1 1 calc R . . H2B H 0.820(8) 1.022(7) -0.0109(14) 0.019 Uiso 1 1 calc R . . N3 N 0.4802(13) 0.8050(13) 0.4117(12) 0.016(2) Uani 1 1 d . . . H3A H 0.4877(14) 0.851(5) 0.503(9) 0.019 Uiso 1 1 calc R . . H3B H 0.416(7) 0.834(3) 0.339(7) 0.019 Uiso 1 1 calc R . . C1 C 0.8424(17) 0.4249(16) 0.1118(14) 0.020(3) Uani 1 1 d . . . H1B H 0.8249 0.3086 0.0814 0.030 Uiso 1 1 calc R . . H1C H 0.9296 0.4852 0.0880 0.030 Uiso 1 1 calc R . . H1D H 0.7243 0.4259 0.0432 0.030 Uiso 1 1 calc R . . C2 C 0.6814(18) 0.7909(19) -0.1366(15) 0.030(4) Uani 1 1 d . . . H2B H 0.6252 0.7916 -0.2509 0.045 Uiso 1 1 calc R . . H2C H 0.5892 0.7079 -0.1332 0.045 Uiso 1 1 calc R . . H2D H 0.7833 0.7618 -0.1137 0.045 Uiso 1 1 calc R . . C3 C 0.3792(17) 0.6218(17) 0.3483(17) 0.025(3) Uani 1 1 d . . . H3B H 0.2586 0.5943 0.3317 0.037 Uiso 1 1 calc R . . H3C H 0.4492 0.5851 0.4329 0.037 Uiso 1 1 calc R . . H3D H 0.3629 0.5645 0.2382 0.037 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 W1 0.0055(3) 0.0094(4) 0.0077(3) 0.0008(2) 0.0036(2) 0.0016(2) W2 0.0050(3) 0.0118(4) 0.0062(3) 0.0019(2) 0.0031(2) 0.0021(3) W3 0.0035(3) 0.0109(4) 0.0083(3) 0.0020(2) 0.0035(2) 0.0013(2) S5 0.0094(14) 0.0211(17) 0.0149(15) 0.0087(13) 0.0079(12) 0.0091(13) S4 0.0082(14) 0.0145(17) 0.0105(15) -0.0033(13) 0.0009(12) 0.0000(13) S6 0.0091(14) 0.0173(16) 0.0113(14) 0.0031(13) 0.0069(12) 0.0055(13) S7 0.0137(15) 0.0171(17) 0.0167(15) 0.0094(14) 0.0100(13) 0.0063(14) N1 0.014(5) 0.013(6) 0.021(6) -0.002(5) 0.009(5) 0.000(5) N2 0.017(5) 0.020(6) 0.014(5) 0.005(5) 0.012(4) 0.006(5) N3 0.012(5) 0.018(6) 0.016(5) 0.005(4) 0.009(4) 0.006(5) C1 0.015(6) 0.015(7) 0.010(6) -0.008(5) 0.003(5) 0.001(5) C2 0.023(7) 0.052(10) 0.007(6) 0.006(6) 0.004(5) 0.020(7) C3 0.015(6) 0.026(8) 0.030(7) 0.013(6) 0.012(6) 0.004(6) _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. ; _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 2.921 _refine_diff_density_min -5.048 _refine_diff_density_rms 0.652