#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000033.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_4000033 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'Eu14 Mn P11' _chemical_formula_weight 2523.05 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I4(1)/acd' 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' _cell_length_a 15.930(4) _cell_length_b 15.930(4) _cell_length_c 21.213(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5383(2) _cell_formula_units_Z 8 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 5.49 _cell_measurement_theta_max 21.815 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.002 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 6.226 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8576 _exptl_absorpt_coefficient_mu 33.160 _exptl_absorpt_correction_type 'Psi scans' _exptl_absorpt_correction_T_min 0.690 _exptl_absorpt_correction_T_max 0.936 _exptl_absorpt_process_details '(Flack, 1974)' _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m/V' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 198 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.1 _diffrn_reflns_number 3020 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.50 _reflns_number_total 1554 _reflns_number_gt 1278 _reflns_threshold_expression >2\s(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^)+(0.0132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary isomor _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000063(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1554 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0279 _refine_ls_wR_factor_ref 0.0513 _refine_ls_wR_factor_gt 0.0483 _refine_ls_goodness_of_fit_ref 0.968 _refine_ls_restrained_S_all 0.968 _refine_ls_shift/su_max 0.001 _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 P1 P 0.13287(17) 0.38287(17) 0.1250 0.0121(7) Uani 1 2 d S . . P2 P 0.00479(15) 0.11291(15) 0.80987(11) 0.0082(5) Uani 1 1 d . . . P3 P 0.87039(16) 0.97192(16) 0.95264(12) 0.0098(5) Uani 1 1 d . . . P4 P 0.0222(4) 0.2722(4) 0.1250 0.0195(17) Uani 0.50 2 d SP . . Mn Mn 0.0000 0.2500 0.8750 0.0059(5) Uani 1 4 d S . . Eu1 Eu -0.04235(3) -0.07227(3) 0.82783(2) 0.00954(12) Uani 1 1 d . . . Eu2 Eu -0.02417(3) 0.12174(3) 0.00249(2) 0.01075(12) Uani 1 1 d . . . Eu3 Eu 0.35036(4) 0.0000 0.2500 0.00807(14) Uani 1 2 d S . . Eu4 Eu 0.17708(3) 0.40445(3) 0.84450(2) 0.01012(12) 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 P1 0.0147(11) 0.0147(11) 0.0069(16) -0.0006(9) 0.0006(9) 0.0078(15) P2 0.0072(11) 0.0071(11) 0.0103(11) -0.0005(9) 0.0008(10) -0.0008(9) P3 0.0124(12) 0.0096(11) 0.0072(11) -0.0005(9) -0.0012(9) 0.0034(10) P4 0.019(2) 0.019(2) 0.020(4) 0.003(2) -0.003(2) -0.004(3) Mn 0.0059(8) 0.0059(8) 0.0060(13) 0.000 0.000 0.000 Eu1 0.0087(2) 0.0123(2) 0.0076(2) -0.00175(18) 0.00156(18) -0.00375(19) Eu2 0.0072(2) 0.0111(2) 0.0139(2) 0.0046(2) 0.00004(19) 0.00257(18) Eu3 0.0072(3) 0.0073(3) 0.0097(3) 0.0017(3) 0.000 0.000 Eu4 0.0065(2) 0.0172(3) 0.0067(2) -0.00233(19) -0.00103(18) 0.00000(19)