#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/32/2203240.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203240 loop_ _publ_author_name 'Yao, Jiyong' 'Ibers, James A.' _publ_section_title ; Dirubidium tetrathiotungstate, Rb~2~[WS~4~] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i10 _journal_page_last i11 _journal_paper_doi 10.1107/S1600536804000169 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Rb2 [W S4]' _chemical_formula_moiety 'Rb2 S4 W' _chemical_formula_structural 'Rb2 (W S4)' _chemical_formula_sum 'Rb2 S4 W' _chemical_formula_weight 483.03 _chemical_name_systematic ; Dirubidium tetrathiotungstate ; _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.6254(6) _cell_length_b 7.0218(5) _cell_length_c 12.3761(8) _cell_measurement_reflns_used 5262 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 28.89 _cell_measurement_theta_min 2.68 _cell_volume 836.47(10) _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_collection 'SMART (Bruker, 2003)' _computing_data_reduction SAINT _computing_molecular_graphics 'XP in SHELXTL' _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 2003)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.940 _diffrn_measured_fraction_theta_max 0.940 _diffrn_measurement_device_type 'Bruker 1000 CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6582 _diffrn_reflns_theta_full 28.89 _diffrn_reflns_theta_max 28.89 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% <1 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 26.267 _exptl_absorpt_correction_T_max 0.438 _exptl_absorpt_correction_T_min 0.027 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; face-indexed absorption correction using XPREP in SHELXTL (Sheldrick, 2003) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.836 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description plate _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.246 _exptl_crystal_size_mid 0.124 _exptl_crystal_size_min 0.030 _refine_diff_density_max 2.398 _refine_diff_density_min -3.990 _refine_ls_extinction_coef 0.0018(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_ref 1.334 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 1119 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.334 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0234 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0608 _reflns_number_gt 1027 _reflns_number_total 1119 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2203240 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol W 0.247210(19) 0.2500 0.572267(18) 0.01097(12) Uani d S 1 W Rb1 0.46060(5) 0.2500 0.16753(5) 0.01700(15) Uani d S 1 Rb Rb2 0.65907(5) 0.2500 0.60935(5) 0.01949(16) Uani d S 1 Rb S1 0.28728(18) 0.2500 0.39964(14) 0.0225(3) Uani d S 1 S S2 0.34374(10) -0.00204(13) 0.64407(10) 0.0208(2) Uani d . 1 S S3 0.02249(14) 0.2500 0.60702(13) 0.0169(3) Uani d S 1 S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W 0.01112(16) 0.01050(16) 0.01130(17) 0.000 0.00023(7) 0.000 Rb1 0.0170(3) 0.0182(3) 0.0158(3) 0.000 -0.0003(2) 0.000 Rb2 0.0175(3) 0.0208(3) 0.0202(3) 0.000 0.0030(2) 0.000 S1 0.0258(7) 0.0275(8) 0.0141(8) 0.000 0.0023(7) 0.000 S2 0.0197(5) 0.0141(5) 0.0286(6) 0.0004(3) -0.0061(4) 0.0050(4) S3 0.0121(6) 0.0234(7) 0.0152(7) 0.000 0.0036(5) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 W S2 . 7_565 108.92(4) y S1 W S2 . . 108.92(4) y S2 W S2 7_565 . 108.01(6) y S1 W S3 . . 111.48(6) y S2 W S3 7_565 . 109.72(3) y S2 W S3 . . 109.72(3) y S1 W Rb2 . . 86.37(5) ? S2 W Rb2 7_565 . 62.05(3) ? S2 W Rb2 . . 62.05(3) ? S3 W Rb2 . . 162.15(4) ? S1 W Rb2 . 6_557 178.08(5) ? S2 W Rb2 7_565 6_557 72.08(3) ? S2 W Rb2 . 6_557 72.08(3) ? S3 W Rb2 . 6_557 66.60(4) ? Rb2 W Rb2 . 6_557 95.546(11) ? S1 W Rb1 . 6_556 53.14(5) ? S2 W Rb1 7_565 6_556 125.93(3) ? S2 W Rb1 . 6_556 125.93(3) ? S3 W Rb1 . 6_556 58.34(4) ? Rb2 W Rb1 . 6_556 139.515(13) ? Rb2 W Rb1 6_557 6_556 124.939(12) ? S1 W Rb1 . 2 111.10(2) ? S2 W Rb1 7_565 2 139.72(3) ? S2 W Rb1 . 2 54.07(3) ? S3 W Rb1 . 2 58.620(11) ? Rb2 W Rb1 . 2 116.094(8) ? Rb2 W Rb1 6_557 2 68.047(9) ? Rb1 W Rb1 6_556 2 83.200(10) ? S1 W Rb1 . 2_565 111.10(2) ? S2 W Rb1 7_565 2_565 54.07(3) ? S2 W Rb1 . 2_565 139.72(3) ? S3 W Rb1 . 2_565 58.620(11) ? Rb2 W Rb1 . 2_565 116.094(8) ? Rb2 W Rb1 6_557 2_565 68.047(9) ? Rb1 W Rb1 6_556 2_565 83.200(10) ? Rb1 W Rb1 2 2_565 113.045(13) ? S1 W Rb2 . 5_656 56.208(10) ? S2 W Rb2 7_565 5_656 142.20(3) ? S2 W Rb2 . 5_656 57.20(3) ? S3 W Rb2 . 5_656 108.07(2) ? Rb2 W Rb2 . 5_656 81.403(10) ? Rb2 W Rb2 6_557 5_656 124.035(8) ? Rb1 W Rb2 6_556 5_656 75.997(9) ? Rb1 W Rb2 2 5_656 63.994(10) ? Rb1 W Rb2 2_565 5_656 159.178(12) ? S1 W Rb2 . 5_666 56.208(10) ? S2 W Rb2 7_565 5_666 57.20(3) ? S2 W Rb2 . 5_666 142.20(3) ? S3 W Rb2 . 5_666 108.07(2) ? Rb2 W Rb2 . 5_666 81.403(10) ? Rb2 W Rb2 6_557 5_666 124.035(8) ? Rb1 W Rb2 6_556 5_666 75.997(9) ? Rb1 W Rb2 2 5_666 159.178(12) ? Rb1 W Rb2 2_565 5_666 63.994(10) ? Rb2 W Rb2 5_656 5_666 110.799(15) ? S1 Rb1 S1 6_656 . 134.95(4) ? S1 Rb1 S2 6_656 2_554 143.74(3) ? S1 Rb1 S2 . 2_554 69.10(3) ? S1 Rb1 S2 6_656 8_665 143.74(3) ? S1 Rb1 S2 . 8_665 69.10(3) ? S2 Rb1 S2 2_554 8_665 61.21(3) ? S1 Rb1 S3 6_656 6_656 65.25(4) ? S1 Rb1 S3 . 6_656 159.80(4) ? S2 Rb1 S3 2_554 6_656 93.69(3) ? S2 Rb1 S3 8_665 6_656 93.69(3) ? S1 Rb1 S2 6_656 3_656 69.31(3) ? S1 Rb1 S2 . 3_656 72.01(3) ? S2 Rb1 S2 2_554 3_656 141.09(2) ? S2 Rb1 S2 8_665 3_656 105.47(3) ? S3 Rb1 S2 6_656 3_656 124.66(3) ? S1 Rb1 S2 6_656 5_656 69.31(3) ? S1 Rb1 S2 . 5_656 72.01(3) ? S2 Rb1 S2 2_554 5_656 105.47(3) ? S2 Rb1 S2 8_665 5_656 141.09(2) ? S3 Rb1 S2 6_656 5_656 124.66(3) ? S2 Rb1 S2 3_656 5_656 60.31(3) ? S1 Rb1 S3 6_656 2_564 84.43(2) ? S1 Rb1 S3 . 2_564 101.71(2) ? S2 Rb1 S3 2_554 2_564 121.23(3) ? S2 Rb1 S3 8_665 2_564 61.56(3) ? S3 Rb1 S3 6_656 2_564 77.70(3) ? S2 Rb1 S3 3_656 2_564 67.97(3) ? S2 Rb1 S3 5_656 2_564 127.32(3) ? S1 Rb1 S3 6_656 2_554 84.43(2) ? S1 Rb1 S3 . 2_554 101.71(3) ? S2 Rb1 S3 2_554 2_554 61.56(3) ? S2 Rb1 S3 8_665 2_554 121.23(3) ? S3 Rb1 S3 6_656 2_554 77.70(3) ? S2 Rb1 S3 3_656 2_554 127.32(3) ? S2 Rb1 S3 5_656 2_554 67.97(3) ? S3 Rb1 S3 2_564 2_554 155.37(5) ? S1 Rb1 W 6_656 6_656 32.28(3) ? S1 Rb1 W . 6_656 167.24(3) ? S2 Rb1 W 2_554 6_656 121.40(2) ? S2 Rb1 W 8_665 6_656 121.40(2) ? S3 Rb1 W 6_656 6_656 32.97(2) ? S2 Rb1 W 3_656 6_656 97.05(2) ? S2 Rb1 W 5_656 6_656 97.05(2) ? S3 Rb1 W 2_564 6_656 79.43(2) ? S3 Rb1 W 2_554 6_656 79.43(2) ? S1 Rb1 W 6_656 2_554 112.821(16) ? S1 Rb1 W . 2_554 90.204(19) ? S2 Rb1 W 2_554 2_554 31.192(16) ? S2 Rb1 W 8_665 2_554 89.65(2) ? S3 Rb1 W 6_656 2_554 78.825(15) ? S2 Rb1 W 3_656 2_554 149.95(2) ? S2 Rb1 W 5_656 2_554 91.583(17) ? S3 Rb1 W 2_564 2_554 141.08(3) ? S3 Rb1 W 2_554 2_554 31.60(2) ? W Rb1 W 6_656 2_554 96.800(10) ? S1 Rb1 W 6_656 2_564 112.821(16) ? S1 Rb1 W . 2_564 90.204(18) ? S2 Rb1 W 2_554 2_564 89.65(2) ? S2 Rb1 W 8_665 2_564 31.192(16) ? S3 Rb1 W 6_656 2_564 78.825(15) ? S2 Rb1 W 3_656 2_564 91.583(17) ? S2 Rb1 W 5_656 2_564 149.95(2) ? S3 Rb1 W 2_564 2_564 31.60(2) ? S3 Rb1 W 2_554 2_564 141.08(3) ? W Rb1 W 6_656 2_564 96.800(10) ? W Rb1 W 2_554 2_564 113.045(13) ? S3 Rb2 S2 1_655 . 149.144(17) ? S3 Rb2 S2 1_655 7_565 149.144(17) ? S2 Rb2 S2 . 7_565 60.00(3) ? S3 Rb2 S1 1_655 5_666 81.62(3) ? S2 Rb2 S1 . 5_666 128.53(3) ? S2 Rb2 S1 7_565 5_666 68.54(3) ? S3 Rb2 S1 1_655 5_656 81.62(3) ? S2 Rb2 S1 . 5_656 68.54(3) ? S2 Rb2 S1 7_565 5_656 128.53(3) ? S1 Rb2 S1 5_666 5_656 162.89(6) ? S3 Rb2 S2 1_655 5_656 90.02(3) ? S2 Rb2 S2 . 5_656 81.78(3) ? S2 Rb2 S2 7_565 5_656 110.02(2) ? S1 Rb2 S2 5_666 5_656 116.98(4) ? S1 Rb2 S2 5_656 5_656 59.58(3) ? S3 Rb2 S2 1_655 3_656 90.02(3) ? S2 Rb2 S2 . 3_656 110.02(2) ? S2 Rb2 S2 7_565 3_656 81.78(3) ? S1 Rb2 S2 5_666 3_656 59.58(3) ? S1 Rb2 S2 5_656 3_656 116.98(4) ? S2 Rb2 S2 5_656 3_656 58.07(3) ? S3 Rb2 S3 1_655 6_657 111.00(3) ? S2 Rb2 S3 . 6_657 65.52(3) ? S2 Rb2 S3 7_565 6_657 65.52(3) ? S1 Rb2 S3 5_666 6_657 94.61(3) ? S1 Rb2 S3 5_656 6_657 94.61(3) ? S2 Rb2 S3 5_656 6_657 144.70(2) ? S2 Rb2 S3 3_656 6_657 144.70(2) ? S3 Rb2 S2 1_655 4_556 63.67(3) ? S2 Rb2 S2 . 4_556 121.07(2) ? S2 Rb2 S2 7_565 4_556 93.90(2) ? S1 Rb2 S2 5_666 4_556 61.04(3) ? S1 Rb2 S2 5_656 4_556 113.69(3) ? S2 Rb2 S2 5_656 4_556 153.669(18) ? S2 Rb2 S2 3_656 4_556 117.475(9) ? S3 Rb2 S2 6_657 4_556 55.55(2) ? S3 Rb2 S2 1_655 6_657 63.67(3) ? S2 Rb2 S2 . 6_657 93.90(2) ? S2 Rb2 S2 7_565 6_657 121.07(2) ? S1 Rb2 S2 5_666 6_657 113.69(3) ? S1 Rb2 S2 5_656 6_657 61.04(3) ? S2 Rb2 S2 5_656 6_657 117.475(9) ? S2 Rb2 S2 3_656 6_657 153.669(18) ? S3 Rb2 S2 6_657 6_657 55.55(2) ? S2 Rb2 S2 4_556 6_657 53.23(3) ? S3 Rb2 W 1_655 . 172.92(3) ? S2 Rb2 W . . 33.088(16) ? S2 Rb2 W 7_565 . 33.088(16) ? S1 Rb2 W 5_666 . 98.10(3) ? S1 Rb2 W 5_656 . 98.10(3) ? S2 Rb2 W 5_656 . 83.797(19) ? S2 Rb2 W 3_656 . 83.797(19) ? S3 Rb2 W 6_657 . 76.07(2) ? S2 Rb2 W 4_556 . 122.402(19) ? S2 Rb2 W 6_657 . 122.402(19) ? S3 Rb2 W 1_655 6_657 78.32(3) ? S2 Rb2 W . 6_657 93.55(2) ? S2 Rb2 W 7_565 6_657 93.55(2) ? S1 Rb2 W 5_666 6_657 90.00(3) ? S1 Rb2 W 5_656 6_657 90.00(3) ? S2 Rb2 W 5_656 6_657 148.902(17) ? S2 Rb2 W 3_656 6_657 148.902(17) ? S3 Rb2 W 6_657 6_657 32.68(2) ? S2 Rb2 W 4_556 6_657 31.795(16) ? S2 Rb2 W 6_657 6_657 31.795(16) ? W Rb2 W . 6_657 108.756(14) ? W S1 Rb1 . 6_556 94.57(6) ? W S1 Rb1 . . 160.09(7) ? Rb1 S1 Rb1 6_556 . 105.34(5) ? W S1 Rb2 . 5_666 93.25(3) ? Rb1 S1 Rb2 6_556 5_666 97.62(3) ? Rb1 S1 Rb2 . 5_666 84.25(3) ? W S1 Rb2 . 5_656 93.25(3) ? Rb1 S1 Rb2 6_556 5_656 97.62(3) ? Rb1 S1 Rb2 . 5_656 84.25(3) ? Rb2 S1 Rb2 5_666 5_656 162.89(6) ? W S2 Rb1 . 2 94.73(3) ? W S2 Rb1 . 5_656 155.56(5) ? Rb1 S2 Rb1 2 5_656 98.77(3) ? W S2 Rb2 . . 84.86(3) ? Rb1 S2 Rb2 2 . 177.85(4) ? Rb1 S2 Rb2 5_656 . 82.35(2) ? W S2 Rb2 . 5_656 91.97(4) ? Rb1 S2 Rb2 2 5_656 79.67(2) ? Rb1 S2 Rb2 5_656 5_656 110.39(3) ? Rb2 S2 Rb2 . 5_656 98.22(3) ? W S2 Rb2 . 6_557 76.13(3) ? Rb1 S2 Rb2 2 6_557 77.12(2) ? Rb1 S2 Rb2 5_656 6_557 87.12(3) ? Rb2 S2 Rb2 . 6_557 104.81(3) ? Rb2 S2 Rb2 5_656 6_557 152.81(3) ? W S3 Rb1 . 6_556 88.70(5) ? W S3 Rb2 . 1_455 169.23(7) ? Rb1 S3 Rb2 6_556 1_455 80.53(3) ? W S3 Rb1 . 2_565 89.78(2) ? Rb1 S3 Rb1 6_556 2_565 102.30(3) ? Rb2 S3 Rb1 1_455 2_565 92.50(2) ? W S3 Rb1 . 2 89.78(2) ? Rb1 S3 Rb1 6_556 2 102.30(3) ? Rb2 S3 Rb1 1_455 2 92.50(2) ? Rb1 S3 Rb1 2_565 2 155.37(5) ? W S3 Rb2 . 6_557 80.71(4) ? Rb1 S3 Rb2 6_556 6_557 169.41(4) ? Rb2 S3 Rb2 1_455 6_557 110.06(4) ? Rb1 S3 Rb2 2_565 6_557 77.82(3) ? Rb1 S3 Rb2 2 6_557 77.82(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag W S1 . 2.1710(17) y W S2 7_565 2.1875(10) y W S2 . 2.1875(9) y W S3 . 2.2053(14) y W Rb2 . 3.9908(6) ? W Rb2 6_557 4.0306(7) ? W Rb1 6_556 4.0519(6) ? W Rb1 2 4.2092(4) ? W Rb1 2_565 4.2092(4) ? W Rb2 5_656 4.2653(4) ? W Rb2 5_666 4.2653(4) ? Rb1 S1 6_656 3.2525(18) y Rb1 S1 . 3.3219(18) y Rb1 S2 2_554 3.4202(11) y Rb1 S2 8_665 3.4202(11) y Rb1 S3 6_656 3.4496(17) y Rb1 S2 3_656 3.4663(12) y Rb1 S2 5_656 3.4663(12) y Rb1 S3 2_564 3.5936(4) y Rb1 S3 2_554 3.5936(4) y Rb1 W 6_656 4.0519(6) ? Rb1 W 2_554 4.2092(4) ? Rb1 W 2_564 4.2092(4) ? Rb2 S3 1_655 3.4982(15) y Rb2 S2 . 3.5396(11) y Rb2 S2 7_565 3.5396(11) y Rb2 S1 5_666 3.5504(4) y Rb2 S1 5_656 3.5504(4) y Rb2 S2 5_656 3.5873(14) y Rb2 S2 3_656 3.5873(14) y Rb2 S3 6_657 3.7483(17) y Rb2 S2 4_556 3.9503(13) y Rb2 S2 6_657 3.9503(13) y Rb2 W 6_657 4.0306(7) ? S1 Rb1 6_556 3.2525(18) ? S1 Rb2 5_666 3.5504(4) ? S1 Rb2 5_656 3.5504(4) ? S2 Rb1 2 3.4202(11) ? S2 Rb1 5_656 3.4663(12) ? S2 Rb2 5_656 3.5873(14) ? S2 Rb2 6_557 3.9503(13) ? S3 Rb1 6_556 3.4496(17) ? S3 Rb2 1_455 3.4982(15) ? S3 Rb1 2_565 3.5936(4) ? S3 Rb1 2 3.5936(4) ? S3 Rb2 6_557 3.7483(17) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139066451