#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000460.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000460 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum S8 _chemical_formula_weight 256.48 _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 113.00(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.1310(16) _cell_length_b 13.046(3) _cell_length_c 8.3490(17) _cell_measurement_temperature 120(2) _cell_volume 815.2(3) _diffrn_ambient_temperature 120(2) _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1306 _diffrn_reflns_theta_max 24.11 _diffrn_reflns_theta_min 2.97 _exptl_absorpt_coefficient_mu 2.088 _exptl_crystal_density_diffrn 2.090 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1306 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0310 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0758 _reflns_number_gt 1054 _reflns_number_total 1306 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M 'P ?' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000460 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' 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 S2 S 0.02577(12) 0.92083(8) 0.34030(11) 0.0250(3) Uani 1 1 d . . . S1 S 0.11328(12) 0.82222(7) 0.19830(11) 0.0222(2) Uani 1 1 d . . . S4 S 0.17389(13) 1.15526(8) 0.32373(12) 0.0296(3) Uani 1 1 d . . . S3 S -0.03707(12) 1.05716(8) 0.20852(12) 0.0246(3) Uani 1 1 d . . . S5 S 0.19689(13) 1.70470(8) 0.61664(12) 0.0280(3) Uani 1 1 d . . . S6 S 0.34979(14) 1.60806(9) 0.53809(13) 0.0335(3) Uani 1 1 d . . . S7 S 0.21806(14) 1.47058(9) 0.47206(12) 0.0351(3) Uani 1 1 d . . . S8 S 0.32967(14) 1.37369(8) 0.67971(14) 0.0367(3) 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 S2 0.0224(6) 0.0352(6) 0.0205(5) 0.0052(4) 0.0118(4) 0.0033(4) S1 0.0203(5) 0.0243(5) 0.0211(5) -0.0013(4) 0.0071(4) -0.0032(4) S4 0.0270(6) 0.0304(6) 0.0302(6) -0.0073(4) 0.0098(5) 0.0021(4) S3 0.0178(5) 0.0326(6) 0.0215(5) 0.0031(4) 0.0057(4) 0.0057(4) S5 0.0270(6) 0.0268(6) 0.0267(5) 0.0058(4) 0.0068(4) 0.0038(4) S6 0.0285(6) 0.0488(7) 0.0287(6) 0.0124(5) 0.0172(5) 0.0077(5) S7 0.0324(6) 0.0462(7) 0.0214(5) -0.0088(5) 0.0047(4) 0.0124(5) S8 0.0298(6) 0.0279(6) 0.0401(6) -0.0064(5) 0.0005(5) 0.0100(5)