data_4000045 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C24 H20 O4 S16 As1 F6' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.01 _chemical_formula_weight 1074.50 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' _cell_length_a 5.086(2) _cell_length_b 11.500(3) _cell_length_c 15.080(5) _cell_angle_alpha 99.01(2) _cell_angle_beta 90.16(3) _cell_angle_gamma 91.09(2) _cell_volume 871.0(5) _cell_measurement_reflns_used '25' _cell_measurement_theta_min '12.5' _cell_measurement_theta_max '15' _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 2.048 _diffrn_radiation_type 'Mo K-alpha' _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 2.005 _cell_measurement_temperature '298' _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method 'omega/theta' _exptl_absorpt_correction_type 'empirical(PsiScan)' _diffrn_reflns_number 5791 _reflns_number_total 4113 _reflns_number_observed 1962 _reflns_observed_criterion 'refl_observed_if_I_>_3.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.083 _diffrn_reflns_theta_max 28.63 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _refine_ls_structure_factor_coef F^2 _refine_ls_R_factor_obs 0.074 _refine_ls_wR_factor_obs 0.085 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_number_reflns 1962 _refine_ls_number_parameters 219 _refine_ls_goodness_of_fit_obs 2.558 _refine_ls_weighting_scheme 'Count statistics' _refine_ls_shift/esd_max 0.0076 _refine_ls_shift/esd_mean 0.0003 _refine_diff_density_min -0.77 _refine_diff_density_max 0.86 _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 -1 -5 6 -4 6 -3 -6 _diffrn_standards_decay_% 5.788 _diffrn_standards_interval_count 205 _diffrn_standards_number 3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type S5 0.9176(6) 0.0525(3) 0.3861(2) 0.031(2) 1.000 Uij S3 0.5380(6) 0.1591(3) 0.5493(2) 0.031(2) 1.000 Uij S4 0.7497(6) 0.3959(3) 0.5412(2) 0.033(2) 1.000 Uij S8 1.5137(6) 0.1930(3) 0.2316(2) 0.031(2) 1.000 Uij S7 1.2832(7) -0.0477(3) 0.2312(2) 0.036(2) 1.000 Uij S6 1.1361(6) 0.2923(3) 0.3817(2) 0.033(2) 1.000 Uij As1 1.2547(7) 0.5518(3) 0.0456(3) 0.077(2) 0.500 Uij S1 0.1603(7) 0.2396(3) 0.6946(3) 0.045(2) 1.000 Uij S2 0.4226(8) 0.5156(3) 0.6849(3) 0.053(2) 1.000 Uij O2 1.3927(16) 0.1331(7) 0.0256(6) 0.038(5) 1.000 Uij O1 1.0220(16) 0.1227(8) 0.1063(6) 0.046(5) 1.000 Uij C3 0.406(2) 0.275(1) 0.622(1) 0.030(6) 1.000 Uij C9 1.432(2) 0.054(1) 0.161(1) 0.028(5) 1.000 Uij C8 1.262(2) 0.177(1) 0.307(1) 0.028(6) 1.000 Uij C5 0.754(2) 0.246(1) 0.498(1) 0.026(5) 1.000 Uij C6 0.917(2) 0.202(1) 0.430(1) 0.027(6) 1.000 Uij C4 0.503(2) 0.384(1) 0.620(1) 0.030(6) 1.000 Uij C10 1.258(2) 0.066(1) 0.083(1) 0.036(6) 1.000 Uij C12 1.216(3) 0.216(1) 0.000(1) 0.051(8) 1.000 Uij C7 1.158(2) 0.069(1) 0.307(1) 0.033(6) 1.000 Uij C2 0.222(4) 0.472(1) 0.772(1) 0.07(1) 1.000 Uij C11 1.028(3) 0.234(1) 0.079(1) 0.054(9) 1.000 Uij C1 0.233(5) 0.349(1) 0.787(1) 0.08(1) 1.000 Uij H1A 0.40492 0.33559 0.80924 0.7(6) 1.000 Uiso H1B 0.10552 0.34039 0.83234 0.09(6) 1.000 Uiso H2A 0.04327 0.48843 0.75903 0.5(3) 1.000 Uiso H2B 0.27587 0.52043 0.82693 0.14(9) 1.000 Uiso H9 1.58842 0.02043 0.13322 0.07(5) 1.000 Uiso H10 1.22246 -0.01144 0.05131 0.04(4) 1.000 Uiso H12A 1.12460 0.18435 -0.05468 0.04(4) 1.000 Uiso H12B 1.30500 0.28815 -0.00848 0.03(3) 1.000 Uiso H11A 1.09560 0.29380 0.12570 0.09(6) 1.000 Uiso H11B 0.85620 0.25610 0.06170 0.05(5) 1.000 Uiso