#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000116.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_4000116 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm010512s _journal_year 2002 _chemical_formula_sum 'Ca2 Eu12 Mn Sb11' _chemical_formula_weight 3297.87 _chemical_name_common Eu~12~Ca~2~MnSb~11~ _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 direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.0000(10) _cell_angle_beta 90.0000(10) _cell_angle_gamma 90.0000(10) _cell_formula_units_Z 8 _cell_length_a 17.1737(7) _cell_length_b 17.1737(7) _cell_length_c 22.5741(10) _cell_measurement_reflns_used 5140 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 31.453 _cell_measurement_theta_min 3.356 _cell_volume 6657.9(5) _diffrn_ambient_temperature 90(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker SMART 1000' _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 0.0675 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 30578 _diffrn_reflns_theta_max 31.51 _diffrn_reflns_theta_min 2.37 _diffrn_standards_decay_% <0.1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number '50 frames remeasured' _exptl_absorpt_coefficient_mu 31.628 _exptl_absorpt_correction_T_max 0.3008 _exptl_absorpt_correction_T_min 0.0877 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS 2.01 (Sheldrick, 2000)' _exptl_crystal_colour silver _exptl_crystal_density_diffrn 6.580 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 11056 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 2761 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0392 _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^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1081 _refine_ls_wR_factor_ref 0.1122 _reflns_number_gt 2322 _reflns_number_total 2761 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M 'I 41/acd' _cod_database_code 4000116 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 Sb1 Sb 0.13389(3) 0.38389(3) 0.1250 0.00793(17) Uani 1 2 d S . . Sb2 Sb 0.00447(4) 0.11049(3) 0.81214(3) 0.00872(14) Uani 1 1 d . . . Sb3 Sb 0.86766(4) 0.97389(4) 0.95303(3) 0.01075(15) Uani 1 1 d . . . Sb4 Sb 0.0000 0.2500 0.1250 0.0117(2) Uani 1 4 d S . . Mn Mn 0.0000 0.2500 0.8750 0.0081(5) Uiso 1 4 d S . . Eu1 Eu -0.04304(3) -0.07319(3) 0.82764(3) 0.00882(16) Uiso 0.720(3) 1 d P . . Ca1 Ca -0.04304(3) -0.07319(3) 0.82764(3) 0.00882(16) Uiso 0.280(3) 1 d P . . Eu2 Eu -0.02121(3) 0.12384(3) 0.00085(2) 0.01002(14) Uiso 0.925(3) 1 d P . . Ca2 Ca -0.02121(3) 0.12384(3) 0.00085(2) 0.01002(14) Uiso 0.075(3) 1 d P . . Eu3 Eu 0.35615(5) 0.0000 0.2500 0.0080(3) Uiso 0.601(4) 2 d SP . . Ca3 Ca 0.35615(5) 0.0000 0.2500 0.0080(3) Uiso 0.399(4) 2 d SP . . Eu4 Eu 0.18031(3) 0.40957(3) 0.84286(2) 0.01042(15) Uiso 0.852(3) 1 d P . . Ca4 Ca 0.18031(3) 0.40957(3) 0.84286(2) 0.01042(15) Uiso 0.148(3) 1 d P . . 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 Sb1 0.0077(2) 0.0077(2) 0.0084(4) -0.00069(19) 0.00069(19) -0.0003(2) Sb2 0.0080(3) 0.0080(3) 0.0102(3) -0.0015(2) 0.0008(2) -0.00071(18) Sb3 0.0144(3) 0.0087(3) 0.0091(3) 0.0000(2) 0.0019(2) 0.0024(2) Sb4 0.0134(3) 0.0134(3) 0.0082(5) 0.000 0.000 0.0075(4)