# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2005 data_global _journal_coden_Cambridge 440 _publ_contact_author_name 'ProfD Johannes Beck' _publ_contact_author_address ; Inorganic Chemistry University of Bonn Gerhard-Domagk-Str. 1 Bonn D-53121 GERMANY ; _publ_contact_author_phone '049 228-733114' _publ_contact_author_fax '049 228-735660' _publ_contact_author_email j.beck@uni-bonn.de _publ_requested_journal 'New Journal of Chemistry' # ===================================================================== # 2. Title and Author list # ===================================================================== _publ_section_title ; Bent and Planar Molecules in Polymorphs of the Tricyclic Carbonsulfide C6S8 ; loop_ _publ_author_name _publ_author_address 'Beck, Johannes' ; Universitat Bonn Institut f. Anorganische Chemie Gerhard-Domagk-Str. 1 53121 Bonn Germany ; 'Weber, Johannes' ; Universitat Koln Institut f. Theoretische Chemie Greinstr. 4 50939 Koln Germany ; 'Mukhopadhyay, Atashi Basu' ; Universitat Koln Institut f. Theoretische Chemie Greinstr. 4 50939 Koln Germany ; 'Dolg, Michael' ; Universitat Koln Institut f. Theoretische Chemie Greinstr. 4 50939 Koln Germany ; data_beta-C6S8 _database_code_depnum_ccdc_archive 'CCDC 255756' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 S8' _chemical_formula_weight 164.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P -421c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y, x, -z' 'y, -x, -z' _cell_length_a 11.9524(8) _cell_length_b 11.9524(8) _cell_length_c 7.6116(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1087.39(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.88 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 14.824 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius CAD4' _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 2827 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0339 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 5.23 _diffrn_reflns_theta_max 55.12 _reflns_number_total 681 _reflns_number_gt 571 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _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 0.04(8) _refine_ls_number_reflns 681 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0849 _refine_ls_wR_factor_gt 0.0787 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _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 S1 S 0.24995(12) 0.93303(12) 0.1749(2) 0.0376(4) Uani 1 1 d . . . S2 S 0.28989(11) 0.76861(12) 0.2289(2) 0.0396(4) Uani 1 1 d . . . S3 S 0.59737(12) 0.90065(12) 0.0189(2) 0.0322(4) Uani 1 1 d . . . S4 S 0.50518(16) 0.65934(12) 0.1839(2) 0.0542(5) Uani 1 1 d . . . C1 C 0.3823(5) 0.9628(4) 0.0940(7) 0.0253(14) Uani 1 1 d . . . C2 C 0.4599(5) 0.8815(5) 0.0979(7) 0.0252(14) Uani 1 1 d . . . C3 C 0.4297(4) 0.7729(5) 0.1650(8) 0.0341(14) 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 S1 0.0289(8) 0.0448(9) 0.0390(8) 0.0009(8) 0.0043(8) -0.0041(7) S2 0.0391(9) 0.0399(9) 0.0397(9) 0.0047(8) -0.0012(7) -0.0132(6) S3 0.0295(9) 0.0306(8) 0.0365(9) -0.0036(7) 0.0043(7) 0.0019(6) S4 0.0523(10) 0.0324(8) 0.0780(12) 0.0067(9) -0.0103(11) 0.0007(8) C1 0.029(3) 0.029(4) 0.017(3) -0.003(2) 0.001(2) -0.001(3) C2 0.027(4) 0.030(3) 0.018(3) -0.004(2) 0.000(2) -0.007(3) C3 0.036(3) 0.038(4) 0.029(3) 0.000(3) -0.009(3) -0.008(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 S1 C1 1.735(5) . ? S1 S2 2.064(2) . ? S2 C3 1.741(6) . ? S3 C1 1.746(5) 2_675 ? S3 C2 1.764(5) . ? S4 C3 1.636(5) . ? C1 C2 1.343(7) . ? C1 S3 1.746(5) 2_675 ? C2 C3 1.442(8) . ? 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 C1 S1 S2 93.15(19) . . ? C3 S2 S1 98.0(2) . . ? C1 S3 C2 98.0(2) 2_675 . ? C2 C1 S1 118.3(4) . . ? C2 C1 S3 126.0(4) . 2_675 ? S1 C1 S3 115.8(3) . 2_675 ? C1 C2 C3 119.1(5) . . ? C1 C2 S3 122.8(4) . . ? C3 C2 S3 118.1(4) . . ? C2 C3 S4 129.8(4) . . ? C2 C3 S2 111.5(4) . . ? S4 C3 S2 118.7(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 55.12 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.247 _refine_diff_density_min -0.421 _refine_diff_density_rms 0.080