#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000034.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_4000034 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'As11 Eu14 Mn' _chemical_formula_weight 3006.50 _space_group_IT_number 142 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2c' _symmetry_space_group_name_H-M 'I 41/a c d :2' _atom_sites_solution_hydrogens ? _atom_sites_solution_primary isomor _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 16.318(2) _cell_length_b 16.318(2) _cell_length_c 21.684(4) _cell_measurement_reflns_used 50 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 21.285 _cell_measurement_theta_min 5.32 _cell_volume 5773.7(16) _diffrn_ambient_temperature 130(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Siemens R3m/V' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-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 0.0779 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1910 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.50 _diffrn_standards_decay_% 1.58 _diffrn_standards_interval_count 198 _diffrn_standards_interval_time ? _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 42.820 _exptl_absorpt_correction_T_max 0.6741 _exptl_absorpt_correction_T_min 0.0426 _exptl_absorpt_correction_type 'Psi scans' _exptl_absorpt_process_details '(Flack, 1974)' _exptl_crystal_colour Black _exptl_crystal_density_diffrn 6.917 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description Needle _exptl_crystal_F_000 10160 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_ls_extinction_coef 0.000048(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 64 _refine_ls_number_reflns 1665 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.996 _refine_ls_R_factor_all 0.0788 _refine_ls_R_factor_gt 0.0459 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0781 _refine_ls_wR_factor_ref 0.0887 _reflns_number_gt 1180 _reflns_number_total 1665 _reflns_threshold_expression >2\s(I) _[local]_cod_cif_authors_sg_H-M I4(1)/acd _[local]_cod_chemical_formula_sum_orig 'Eu14 Mn As11' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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 4000034 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' 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 As1 As 0.13326(12) 0.38326(12) 0.1250 0.0085(5) Uani 1 2 d S . . As2 As 0.00465(12) 0.11247(11) 0.81047(8) 0.0088(4) Uani 1 1 d . . . As3 As 0.86974(13) 0.97272(12) 0.95302(9) 0.0103(4) Uani 1 1 d . . . As4 As 0.0144(2) 0.2644(2) 0.1250 0.0166(18) Uani 0.50 2 d SP . . Mn Mn 0.0000 0.2500 0.8750 0.0083(11) Uani 1 4 d S . . Eu1 Eu -0.04275(6) -0.07264(6) 0.82795(4) 0.0089(2) Uani 1 1 d . . . Eu2 Eu -0.02336(5) 0.12263(6) 0.00261(5) 0.0111(2) Uani 1 1 d . . . Eu3 Eu 0.35216(8) 0.0000 0.2500 0.0079(3) Uani 1 2 d S . . Eu4 Eu 0.17774(6) 0.40553(6) 0.84404(4) 0.0110(2) 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 As1 0.0094(8) 0.0094(8) 0.0067(12) -0.0005(7) 0.0005(7) 0.0031(10) As2 0.0085(9) 0.0088(9) 0.0092(8) -0.0017(7) 0.0014(8) -0.0020(8) As3 0.0145(10) 0.0087(9) 0.0076(9) -0.0004(7) 0.0002(8) 0.0040(8) As4 0.020(3) 0.020(3) 0.011(2) 0.0001(19) -0.0001(19) 0.008(3) Mn 0.0066(17) 0.0066(17) 0.011(3) 0.000 0.000 0.000 Eu1 0.0080(4) 0.0119(5) 0.0068(4) -0.0006(4) 0.0011(4) -0.0026(4) Eu2 0.0084(5) 0.0122(5) 0.0126(4) 0.0037(4) 0.0009(4) 0.0028(3) Eu3 0.0080(6) 0.0092(6) 0.0065(6) 0.0019(5) 0.000 0.000 Eu4 0.0077(4) 0.0191(5) 0.0062(4) -0.0036(4) -0.0015(4) 0.0002(4)