#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000182.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_4000182 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'Ca12 Eu2 Mn Sb11' _chemical_formula_weight 2179.07 _chemical_name_common Ca~13~EuMnSB~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 geom _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 16.7963(6) _cell_length_b 16.7963(6) _cell_length_c 22.1567(8) _cell_measurement_reflns_used 7970 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 31.402 _cell_measurement_theta_min 2.425 _cell_volume 6250.8(4) _diffrn_ambient_temperature 93(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 28504 _diffrn_reflns_theta_max 31.52 _diffrn_reflns_theta_min 2.43 _diffrn_standards_decay_% <0.1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number '50 frames remeasured' _exptl_absorpt_coefficient_mu 15.629 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS 2.01 (Sheldrick, 2000)' _exptl_crystal_colour silver _exptl_crystal_density_diffrn 4.631 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 7616 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.276 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 2580 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.275 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0408 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1063 _refine_ls_wR_factor_ref 0.1102 _reflns_number_gt 2061 _reflns_number_total 2580 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M 'I 41/acd' _cod_database_code 4000182 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 0.13613(3) 0.38613(3) 0.1250 0.01386(15) Uani 1 2 d S . . Sb2 Sb 0.00551(3) 0.10948(2) 0.81032(2) 0.01163(12) Uani 1 1 d . . . Sb3A Sb 0.87066(4) 0.97327(3) 0.95392(3) 0.01235(15) Uiso 0.833(2) 1 d P . . Sb3B Sb 0.8509(2) 0.96636(17) 0.93846(17) 0.01235(15) Uiso 0.167(2) 1 d P . . Sb4 Sb 0.0000 0.2500 0.1250 0.01482(19) Uani 1 4 d S . . Mn Mn 0.0000 0.2500 0.8750 0.0108(4) Uiso 1 4 d S . . Ca1 Ca -0.04126(7) -0.07340(7) 0.82770(6) 0.0146(4) Uiso 0.974(2) 1 d P . . Eu1 Eu -0.04126(7) -0.07340(7) 0.82770(6) 0.0146(4) Uiso 0.026(2) 1 d P . . Ca2 Ca -0.02097(5) 0.12402(5) 0.00188(4) 0.0171(3) Uiso 0.779(2) 1 d P . . Eu2 Eu -0.02097(5) 0.12402(5) 0.00188(4) 0.0171(3) Uiso 0.221(2) 1 d P . . Ca3 Ca 0.35452(11) 0.0000 0.2500 0.0122(5) Uiso 0.986(3) 2 d SP . . Eu3 Eu 0.35452(11) 0.0000 0.2500 0.0122(5) Uiso 0.014(3) 2 d SP . . Ca4 Ca 0.17825(7) 0.40853(7) 0.84293(5) 0.0169(3) Uiso 0.920(2) 1 d P . . Eu4 Eu 0.17825(7) 0.40853(7) 0.84293(5) 0.0169(3) Uiso 0.080(2) 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 0.01131(18) 0.01131(18) 0.0190(3) -0.00196(16) 0.00196(16) -0.0002(2) Sb2 0.0104(2) 0.0102(2) 0.0143(2) -0.00174(14) 0.00075(15) -0.00038(14) Sb4 0.0154(3) 0.0154(3) 0.0136(4) 0.000 0.000 0.0069(3)