#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/40/2104015.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_2104015 loop_ _publ_author_name 'Tamazyan, Rafael' 'van Smaalen, Sander' 'Vasilyeva, Inga Grigorevna' 'Arnold, Heinrich' _publ_section_title ; Two-dimensionally modulated structure of the rare-earth polysulfide GdS~2{-~x} (x = 0.18 \\simeq 13/72) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 709 _journal_page_last 719 _journal_volume 59 _journal_year 2003 _chemical_formula_sum 'Gd S1.82' _chemical_formula_weight 215.5 _chemical_name_systematic ' ?' _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a' _symmetry_space_group_name_H-M 'P 4/n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8951 _cell_length_b 3.8951 _cell_length_c 7.9343 _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 90 _cell_measurement_theta_min 60 _cell_volume 120.378 _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 0.15 _diffrn_measured_fraction_theta_full 1.00 _diffrn_measurement_device_type 'IPDS STOE' _diffrn_measurement_method 'Phi oscillation' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0636 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 25287 _diffrn_reflns_reduction_process Q-vectors _diffrn_reflns_theta_full 27.87 _diffrn_reflns_theta_max 27.87 _diffrn_reflns_theta_min 2.53 _exptl_absorpt_coefficient_mu 28.687 _exptl_absorpt_correction_T_max 0.059 _exptl_absorpt_correction_T_min 0.026 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'W. Herrendorf 1992' _exptl_crystal_colour yellowish-orange _exptl_crystal_density_diffrn 5.9435 _exptl_crystal_density_meas 5.88 _exptl_crystal_density_method 'Floatation in aqueous KI' _exptl_crystal_description ellipsoid _exptl_crystal_F_000 186 _exptl_crystal_size_max 0.212 _exptl_crystal_size_mid 0.198 _exptl_crystal_size_min 0.183 _refine_diff_density_max 10.55 _refine_diff_density_min -11.52 _refine_ls_extinction_coef 0.007445 _refine_ls_extinction_method 'Becker, P. J. & Coppens' _refine_ls_goodness_of_fit_ref 0.73 _refine_ls_number_parameters 52 _refine_ls_number_reflns 3565 _refine_ls_R_factor_all 0.1577 _refine_ls_R_factor_gt 0.0396 _refine_ls_shift/su_max 0.0016 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0025F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.0936 _reflns_number_gt 900 _reflns_number_total 3565 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file ck5000.cif _[local]_cod_data_source_block (I) _[local]_cod_chemical_formula_sum_orig 'Gd1 S1.82' _cod_original_cell_volume 120.3776 _cod_database_code 2104015 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd -0.165 3.904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 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_occupancy _atom_site_type_symbol Gd1 0.25 0.25 0.27357(5) 0.01299(14) Uani d 1 Gd S1 0.25 0.25 0.6340(3) 0.0129(4) Uani d 1 S S2 0.75 0.25 0 0.0136(5) Uani d 0.820(10) 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 _atom_site_aniso_type_symbol Gd1 0.0106(2) 0.0106(2) 0.0177(3) 0 0 0 Gd S1 0.0118(5) 0.0118(5) 0.0152(9) 0 0 0 S S2 0.0126(9) 0.0126(9) 0.0155(10) 0 0 0 S loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 S1 . yes Gd1 S1 3_456 yes Gd1 S1 3_466 yes Gd1 S1 3_556 yes Gd1 S1 3_566 yes Gd1 S2 1_455 yes Gd1 S2 . yes Gd1 S21 1_545 yes Gd1 S21 . yes S2 S21 1_545 yes S2 S21 . yes S2 S21 1_645 yes S2 S21 1_655 yes