#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000111.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_4000111 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'Eu Ge Li2 S4' _chemical_formula_weight 366.67 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I-42m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x, y, -z' 'x, -y, -z' '-y, -x, z' 'y, x, 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' '-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' _cell_length_a 6.5447(4) _cell_length_b 6.5447(4) _cell_length_c 7.6960(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 329.64(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1,267 _cell_measurement_theta_min ? _cell_measurement_theta_max 28.26 _exptl_crystal_description yellow _exptl_crystal_colour polyhedra _exptl_crystal_size_max 0.39 mm _exptl_crystal_size_mid 0.36 mm _exptl_crystal_size_min 0.31 mm _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.694 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 330 _exptl_absorpt_coefficient_mu 15.115 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.031746 _exptl_absorpt_correction_T_max 0.073252 _exptl_absorpt_process_details sadabs _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Bruker Smart Platform CCD _diffrn_reflns_number 1060 _diffrn_reflns_av_R_equivalents 0.0466 _diffrn_reflns_av_sigmaI/netI 0.0325 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 28.26 _reflns_number_total 226 _reflns_number_gt 226 _reflns_threshold_expression >2sigma(I) _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^)+(0.0288P)^2^+1.4635P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.35(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.08(4) _refine_ls_number_reflns 226 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0224 _refine_ls_R_factor_gt 0.0224 _refine_ls_wR_factor_ref 0.0551 _refine_ls_wR_factor_gt 0.0551 _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_restrained_S_all 1.148 _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 Eu1 Eu 0.0000 0.0000 0.0000 0.0089(4) Uani 1 8 d S . . Ge2 Ge 0.0000 0.0000 0.5000 0.0075(4) Uani 1 8 d S . . S3 S 0.30362(17) 0.30362(17) 0.1636(2) 0.0095(5) Uani 1 2 d S . . Li1 Li 0.0000 0.5000 0.2500 0.014(5) Uani 1 4 d 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.0070(4) 0.0070(4) 0.0127(5) 0.000 0.000 0.000 Ge2 0.0041(5) 0.0041(5) 0.0144(7) 0.000 0.000 0.000 S3 0.0070(6) 0.0070(6) 0.0143(9) 0.0000(5) 0.0000(5) -0.0012(7) Li1 0.004(6) 0.004(6) 0.033(13) 0.000 0.000 0.000