#------------------------------------------------------------------------------ #$Date: 2016-03-04 11:43:50 +0200 (Fri, 04 Mar 2016) $ #$Revision: 177410 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/49/4124927.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_4124927 loop_ _publ_author_name 'Tan, Xiaoyan' 'Fabbris, Gilberto' 'Haskel, Daniel' 'Yaroslavtsev, Alexander A.' 'Cao, Huibo' 'Thompson, Corey M.' 'Kovnir, Kirill' 'Menushenkov, Alexey P.' 'Chernikov, Roman V.' 'Garlea, V. Ovidiu' 'Shatruk, Michael' _publ_section_title ; A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). ; _journal_issue 8 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 2724 _journal_page_last 2731 _journal_paper_doi 10.1021/jacs.5b12659 _journal_volume 138 _journal_year 2016 _chemical_formula_sum 'As2 Co2 Eu' _chemical_formula_weight 419.43 _chemical_name_systematic 2014/7 _space_group_crystal_system tetragonal _space_group_IT_number 139 _space_group_name_Hall '-I 4 2' _space_group_name_H-M_alt 'I 4/m m m' _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.9290(13) _cell_length_b 3.9290(13) _cell_length_c 11.512(4) _cell_measurement_reflns_used 1584 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 47.57 _cell_measurement_theta_min 3.54 _cell_volume 177.71(10) _computing_cell_refinement 'SMART V5.625 (Bruker, 2000)' _computing_data_collection 'SMART V5.625 (Bruker, 2000)' _computing_data_reduction 'SAINT V6.32 (Bruker, 2001)' _computing_molecular_graphics 'CrystalMaker V9.2.2 (2015)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX II CCD area-detector' _diffrn_measurement_method 'profile data from \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_unetI/netI 0.0150 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 1302 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.295 _diffrn_reflns_theta_min 3.540 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 44.861 _exptl_absorpt_correction_T_max 0.7494 _exptl_absorpt_correction_T_min 0.4130 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS v2.03 (Bruker, 2003)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 7.843 _exptl_crystal_description plate _exptl_crystal_F_000 366 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.312 _refine_diff_density_min -2.722 _refine_diff_density_rms 0.294 _refine_ls_extinction_coef 0.0188(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014)' _refine_ls_goodness_of_fit_ref 1.259 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 160 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.259 _refine_ls_R_factor_all 0.0191 _refine_ls_R_factor_gt 0.0188 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.4902P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.0496 _reflns_Friedel_coverage 0.000 _reflns_number_gt 158 _reflns_number_total 160 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja5b12659_si_002.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 4124924--4124927.cif.' _cod_original_cell_volume 177.70(14) _cod_database_code 4124927 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL xt284EuCoAsI4mmm in I4/mmm CELL 0.71073 3.9290 3.9290 11.5115 90.000 90.000 90.000 ZERR 2.00 0.0013 0.0013 0.0043 0.000 0.000 0.000 LATT 2 SYMM -X, -Y, Z SYMM -Y, X, Z SYMM Y, -X, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Y, X, -Z SYMM -Y, -X, -Z SFAC CO AS EU UNIT 4 4 2 L.S. 7 BOND FMAP 2 PLAN -20 acta SHEL 1000 0.6 WGHT 0.028500 0.490200 EXTI 0.018813 FVAR 0.14943 MOLE 1 EU1 3 0.000000 0.000000 0.000000 10.06250 0.00798 0.00798 = 0.00768 0.00000 0.00000 0.00000 CO1 1 0.000000 0.500000 0.250000 0.12476 0.00761 0.00761 = 0.00903 0.00000 0.00000 0.00000 AS1 2 0.000000 0.000000 0.361095 10.12500 0.00777 0.00777 = 0.00783 0.00000 0.00000 0.00000 MOLE 2 HKLF 4 REM xt284EuCoAsI4mmm in I4/mmm REM R1 = 0.0188 for 158 Fo > 4sig(Fo) and 0.0191 for all 160 data REM 10 parameters refined using 0 restraints END WGHT 0.0279 0.5104 REM Highest difference peak 1.312, deepest hole -2.722, 1-sigma level 0.294 Q1 1 0.1259 0.1259 0.0605 10.50000 0.05 1.31 Q2 1 0.2297 0.2297 0.0000 10.25000 0.05 0.79 Q3 1 -0.3522 -0.3522 0.0000 10.25000 0.05 0.77 Q4 1 0.0000 0.0000 0.2633 10.12500 0.05 0.77 Q5 1 0.1919 0.1192 0.1295 11.00000 0.05 0.62 Q6 1 -0.3697 -0.3697 -0.0844 10.50000 0.05 0.61 Q7 1 0.1106 0.1106 0.2973 10.50000 0.05 0.57 Q8 1 -0.5000 0.0968 0.1060 10.50000 0.05 0.55 Q9 1 0.2500 0.2500 0.2500 10.25000 0.05 0.55 Q10 1 -0.5000 -0.4106 -0.1580 10.50000 0.05 0.53 Q11 1 -0.2796 -0.2796 -0.1379 10.50000 0.05 0.51 Q12 1 -0.1229 -0.3891 -0.2015 11.00000 0.05 0.51 Q13 1 0.2971 0.0000 0.0000 10.25000 0.05 0.49 Q14 1 0.0000 0.0000 0.1454 10.12500 0.05 0.42 Q15 1 -0.3505 -0.2370 -0.1380 11.00000 0.05 0.42 Q16 1 -0.5000 0.1264 0.1679 10.50000 0.05 0.36 Q17 1 0.0000 -0.3142 -0.1482 10.50000 0.05 0.35 Q18 1 -0.1749 -0.2397 -0.1181 11.00000 0.05 0.34 Q19 1 -0.5000 0.1900 0.0000 10.25000 0.05 0.34 Q20 1 0.0000 0.2409 0.2609 10.50000 0.05 0.29 ; _shelx_res_checksum 15718 _shelx_hkl_file ; -1 -1 0 289.73 6.82 1 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226.22 6.28 1 -4 3 217.77 6.08 1 -4 3 203.37 6.15 -4 -1 3 220.47 6.47 -1 -4 -3 223.15 6.04 -1 -4 -3 216.90 6.20 1 4 -3 213.07 7.77 -1 -4 -3 215.29 6.24 -1 -4 3 209.39 6.09 -4 1 3 220.72 6.09 -1 -4 3 221.68 6.01 -3 -4 -3 152.61 5.05 3 4 3 145.64 5.96 -5 -4 -3 74.70 3.27 -5 -4 3 73.37 3.25 2 -5 -3 108.53 3.64 -5 -2 -3 115.54 4.39 -5 -2 -3 103.32 3.86 -5 -2 3 109.92 3.91 -5 -2 3 109.93 4.16 2 -5 3 113.08 3.65 0 5 -3 142.59 5.62 -5 0 -3 138.44 4.67 0 -5 -3 143.04 4.38 -5 0 3 145.90 4.70 0 -5 3 143.93 4.40 2 5 -3 115.98 5.22 -2 -5 3 109.31 3.61 2 5 3 116.86 4.94 -4 -5 -3 79.87 3.65 -6 -5 -3 34.71 2.34 -6 -5 3 38.34 2.36 -6 -3 -3 60.12 2.86 -6 -3 3 61.24 2.89 -6 -3 3 60.55 3.13 -6 -1 -3 80.58 3.18 1 -6 -3 79.96 2.99 -6 -1 -3 79.22 3.62 -6 -1 3 76.96 3.20 -6 -1 3 77.33 3.30 1 -6 3 77.42 3.00 1 6 -3 76.50 3.92 -1 -6 -3 76.37 2.90 1 6 3 76.77 3.68 -6 1 3 80.61 3.27 -1 -6 3 81.34 2.97 3 6 3 66.36 3.99 -7 -4 -3 31.03 2.11 -7 -4 3 33.17 2.16 2 -7 -3 37.81 2.05 -7 -2 -3 46.23 2.40 -7 -2 -3 42.94 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8.72 1.48 0 -6 -14 16.00 1.32 0 -6 14 11.55 1.32 -6 2 -14 13.04 1.52 -2 -6 -14 14.06 1.32 6 -2 -14 7.81 1.54 2 6 14 12.21 1.51 1 0 -15 2.34 0.81 0 -1 -15 2.92 0.57 1 0 -15 1.61 0.49 0 -1 15 2.16 0.54 -1 0 15 1.61 0.47 0 1 15 2.40 0.55 1 0 15 1.55 0.49 0 1 15 1.68 0.50 1 -2 -15 1.58 0.53 1 -2 -15 2.00 0.66 2 1 15 1.84 0.55 2 1 15 1.89 0.55 1 -2 15 1.64 0.57 -2 -1 15 1.97 0.49 2 -1 -15 2.50 0.66 -1 -2 -15 1.34 0.45 -1 -2 15 1.86 0.58 1 2 15 1.41 0.51 -2 1 15 1.89 0.49 1 2 15 1.87 0.58 2 -1 15 1.56 0.53 -3 -2 -15 1.89 0.58 2 -3 -15 1.26 0.60 2 -3 -15 1.74 0.64 2 -3 15 1.80 0.57 3 0 -15 1.85 0.66 0 -3 -15 1.97 0.65 0 -3 -15 1.81 0.56 0 -3 15 1.81 0.61 0 3 15 1.41 0.52 -2 -3 -15 1.45 0.64 3 -2 -15 1.43 0.67 -2 -3 -15 1.04 0.45 -2 -3 15 1.24 0.49 2 3 15 1.12 0.55 -3 4 -15 0.75 0.53 3 -4 -15 0.96 0.61 -4 -3 -15 0.78 0.44 4 1 -15 2.10 0.81 1 -4 -15 1.05 0.49 1 -4 -15 1.46 0.62 1 -4 15 1.55 0.64 4 -1 -15 1.56 0.74 -1 -4 -15 1.30 0.53 -1 -4 -15 1.35 0.57 -1 -4 15 2.82 0.73 1 4 15 0.79 0.55 -3 -4 -15 0.75 0.43 4 -3 -15 0.94 0.69 -4 3 -15 0.77 0.50 3 4 15 0.72 0.53 -2 5 -15 1.00 0.57 2 -5 -15 0.29 0.44 2 -5 -15 1.06 0.55 -5 -2 15 0.84 0.46 2 -5 15 1.41 0.64 5 0 -15 0.22 0.58 0 -5 -15 1.31 0.60 0 -5 -15 0.86 0.45 0 -5 15 1.06 0.60 -2 -5 -15 0.78 0.44 -5 2 -15 0.56 0.54 5 -2 -15 0.63 0.72 -2 -5 15 0.86 0.49 2 5 15 0.84 0.60 1 -6 -15 0.74 0.53 -6 -1 15 0.92 0.48 1 -6 15 0.46 0.52 -1 -6 -15 0.79 0.51 -1 -6 -15 0.61 0.44 6 -1 -15 0.07 0.60 1 6 15 0.56 0.55 -1 -6 15 0.46 0.45 0 0 16 117.11 4.11 -1 -1 -16 9.20 0.96 1 -1 -16 10.05 1.05 1 1 16 7.76 0.91 1 1 16 8.43 0.99 -1 -1 16 13.06 1.06 -1 1 16 12.53 1.10 -1 1 16 11.02 1.01 1 -1 16 9.12 0.96 0 -2 -16 91.17 3.73 2 0 -16 95.47 3.89 0 -2 16 94.72 3.75 -2 0 16 96.64 3.45 2 0 16 93.46 3.53 0 2 16 96.20 4.09 2 -2 -16 86.00 3.84 -2 -2 -16 84.02 3.45 2 2 16 87.70 3.89 2 2 16 84.71 3.38 2 -2 16 84.51 3.45 -2 -2 16 80.50 3.25 -2 2 16 80.37 3.38 1 -3 -16 6.88 0.94 1 -3 -16 6.11 0.99 1 -3 16 6.40 0.97 -1 -3 -16 6.20 0.87 3 -1 -16 6.49 1.05 -1 -3 -16 6.86 1.07 -1 -3 16 6.93 0.95 1 3 16 6.25 0.99 3 -3 -16 5.28 1.01 -3 -3 -16 4.50 0.80 2 -4 -16 52.42 2.81 2 -4 16 46.67 2.60 4 0 -16 62.55 3.45 0 -4 -16 55.05 2.94 0 -4 -16 60.65 2.87 0 4 16 55.06 3.18 0 -4 16 55.32 2.94 4 -2 -16 50.88 3.20 -2 -4 -16 52.21 2.68 -2 -4 16 51.78 2.58 2 4 16 52.26 3.10 4 -4 -16 31.32 2.41 -4 4 -16 36.31 2.50 -4 -4 -16 33.90 2.12 3 -5 -16 2.32 0.76 -5 -3 -16 2.28 0.69 1 -5 -16 2.56 0.83 5 1 -16 2.15 0.86 1 -5 -16 4.41 0.80 1 -5 16 3.82 0.90 -1 -5 -16 4.13 0.81 5 -1 -16 2.81 1.06 -1 -5 -16 3.33 0.83 -1 -5 16 3.82 0.85 1 5 16 3.00 0.92 -3 -5 -16 2.71 0.69 5 -3 -16 1.80 0.92 3 5 16 2.16 0.75 0 -6 -16 24.70 1.84 6 0 -16 20.79 2.18 0 -6 -16 30.23 1.84 0 6 16 19.29 2.06 0 -6 16 27.55 1.97 0 -1 -17 69.02 3.03 0 -1 17 73.14 3.01 0 1 17 72.36 3.01 0 1 17 71.87 3.32 1 0 17 72.34 2.99 -1 0 17 69.49 2.88 1 -2 -17 57.56 2.88 -1 2 17 62.91 2.81 -1 2 17 60.90 2.95 1 -2 17 61.46 2.83 -2 -1 17 55.52 2.50 2 1 17 54.97 2.61 -1 -2 -17 56.18 2.78 2 -1 -17 63.23 3.15 -1 -2 17 59.18 2.75 1 2 17 67.26 3.22 -2 1 17 62.64 2.92 1 2 17 64.94 2.86 -2 1 17 56.55 2.62 2 -1 17 60.54 2.73 2 -3 -17 38.68 2.44 -2 3 17 40.65 2.30 2 -3 17 40.08 2.26 0 -3 -17 48.66 2.77 3 0 -17 46.79 2.73 0 -3 -17 49.87 2.56 0 -3 17 50.61 2.62 0 3 17 49.26 2.74 3 -2 -17 43.34 2.74 -2 -3 -17 43.64 2.34 2 3 17 40.26 2.60 -2 -3 17 43.13 2.24 3 -4 -17 26.28 2.08 -4 -3 -17 27.74 1.90 4 1 -17 31.74 2.38 1 -4 -17 37.92 2.40 1 -4 -17 35.16 2.20 1 -4 17 34.88 2.24 -1 -4 -17 36.55 2.21 -1 -4 -17 38.00 2.39 4 -1 -17 34.30 2.66 1 4 17 36.98 2.52 -1 -4 17 33.95 2.17 -3 -4 -17 26.42 1.84 4 -3 -17 26.05 2.21 2 -5 -17 20.78 1.70 2 -5 17 19.48 1.67 5 0 -17 22.06 2.18 0 -5 -17 26.51 1.78 0 -5 -17 25.50 1.95 0 5 17 24.56 2.10 0 -5 17 27.30 2.01 -2 -5 -17 24.08 1.76 5 -2 -17 21.43 2.22 -2 -5 17 20.74 1.61 2 5 17 22.35 1.94 0 0 18 6.89 0.87 1 -1 -18 13.51 1.30 -1 1 18 12.58 1.15 -1 -1 18 12.82 1.15 1 1 18 12.97 1.18 1 -1 18 13.57 1.22 1 1 18 12.30 1.23 -1 1 18 12.80 1.19 0 -2 -18 4.82 0.78 2 0 -18 5.61 0.93 0 -2 18 5.82 0.88 0 2 18 5.18 0.86 -2 0 18 5.92 0.80 0 2 18 6.92 0.93 2 0 18 5.53 0.82 2 -2 -18 4.01 0.90 -2 -2 -18 5.25 0.83 2 -2 18 3.68 0.78 -2 2 18 4.43 0.80 -2 -2 18 5.07 0.76 2 2 18 5.54 0.88 2 2 18 3.88 0.79 1 -3 -18 12.01 1.26 1 -3 18 9.06 1.11 -1 3 18 11.06 1.20 -1 3 18 9.53 1.12 3 -1 -18 11.32 1.39 -1 -3 -18 9.41 1.07 -1 -3 18 9.31 1.10 1 3 18 9.13 1.17 1 3 18 11.21 1.22 -3 -3 -18 7.67 0.98 3 -3 -18 7.84 1.22 2 -4 -18 1.82 0.68 2 -4 -18 2.59 0.80 2 -4 18 3.00 0.77 -2 4 18 2.34 0.72 0 -4 -18 3.12 0.70 0 -4 -18 2.25 0.78 4 0 -18 3.74 1.00 0 -4 18 3.02 0.84 0 4 18 2.44 0.75 4 -2 -18 3.85 1.05 -2 -4 -18 3.19 0.72 -2 -4 18 2.05 0.63 2 4 18 2.25 0.80 5 1 -18 4.89 1.10 1 -5 -18 5.65 0.89 1 -5 18 4.81 0.94 5 -1 -18 4.35 1.18 -1 -5 -18 6.17 0.90 -1 -5 -18 5.41 0.99 -1 -5 18 4.43 0.87 1 5 18 5.59 1.06 1 0 19 48.72 2.45 0 -1 19 49.59 2.46 -1 0 19 47.45 2.39 0 1 19 52.15 2.51 1 -2 -19 41.21 2.47 -2 -1 19 42.92 2.16 -1 2 19 40.83 2.44 1 -2 19 41.14 2.32 2 1 19 42.43 2.24 -1 2 19 41.50 2.29 2 -1 -19 41.59 2.58 -1 -2 -19 39.54 2.27 -1 -2 19 43.50 2.29 1 2 19 43.83 2.55 -2 1 19 44.22 2.28 2 -1 19 42.21 2.29 1 2 19 46.47 2.39 2 -3 -19 30.24 2.15 -2 3 19 27.31 1.85 2 -3 19 25.16 1.81 0 -3 -19 34.39 2.10 3 0 -19 33.58 2.38 0 -3 19 33.51 2.11 0 3 19 35.53 2.31 0 3 19 34.47 2.12 -2 -3 -19 31.19 1.99 3 -2 -19 29.42 2.25 -2 -3 19 28.67 1.80 2 3 19 26.60 2.04 1 -4 -19 20.57 1.69 -1 4 19 26.28 1.87 -1 4 19 19.70 1.80 1 -4 19 22.55 1.77 4 -1 -19 22.85 2.21 -1 -4 -19 27.43 1.85 -1 -4 19 27.14 1.85 1 4 19 25.60 2.02 1 4 19 29.25 2.00 0 0 20 56.46 2.70 1 -1 -20 6.51 1.03 1 1 20 4.47 0.81 -1 1 20 3.92 0.79 1 -1 20 4.33 0.83 -1 -1 20 5.06 0.81 0 -2 -20 46.02 2.52 -2 0 20 46.53 2.30 0 -2 20 44.74 2.41 0 2 20 39.17 2.47 2 0 20 44.54 2.33 0 2 20 46.90 2.45 2 -2 -20 41.35 2.59 -2 2 20 34.67 2.26 -2 2 20 38.45 2.17 2 -2 20 36.68 2.18 -2 -2 20 38.07 2.08 1 -3 -20 2.99 0.77 -1 3 20 3.79 0.82 -1 3 20 2.80 0.71 1 -3 20 2.75 0.81 -1 -3 -20 3.32 0.74 3 -1 -20 3.73 0.91 1 3 20 2.65 0.74 1 3 20 3.31 0.77 -1 -3 20 3.46 0.75 3 -3 -20 1.73 0.71 -3 -3 -20 2.08 0.66 0 -4 -20 30.21 1.97 4 0 -20 26.98 2.26 0 4 20 22.70 1.93 0 -4 20 26.02 1.87 0 4 20 28.99 1.99 4 -2 -20 23.04 2.34 -1 0 21 1.25 0.56 0 1 21 0.81 0.52 1 0 21 0.45 0.44 0 -1 21 0.94 0.55 1 -2 -21 0.89 0.57 -2 -1 21 0.59 0.46 1 -2 21 0.61 0.50 2 1 21 0.61 0.45 -1 2 21 0.99 0.56 -1 2 21 0.93 0.50 2 -1 -21 0.47 0.55 -1 -2 21 0.97 0.54 1 2 21 1.12 0.56 2 -1 21 0.92 0.51 -2 1 21 1.65 0.59 2 -3 -21 0.54 0.51 -2 3 21 0.08 0.39 -2 3 21 0.45 0.41 2 -3 21 0.54 0.47 0 -3 -21 0.56 0.43 0 3 21 0.82 0.49 0 -3 21 0.96 0.52 0 3 21 0.49 0.48 -2 -3 -21 0.45 0.42 3 -2 -21 0.09 0.49 -2 -3 21 0.06 0.34 0 0 22 16.52 1.41 1 -1 22 62.93 2.95 -1 -1 22 59.40 2.85 1 1 22 58.76 2.86 -1 1 22 63.69 2.94 0 -2 -22 12.26 1.30 0 2 22 15.09 1.36 -2 0 22 14.18 1.26 0 -2 22 12.54 1.28 2 0 22 13.12 1.26 2 -2 -22 10.90 1.35 -2 -2 22 10.47 1.11 -2 2 22 13.73 1.27 2 -2 22 11.25 1.17 1 -3 -22 43.74 2.84 -1 -3 22 36.14 2.19 1 0 23 3.67 0.80 0 1 23 5.09 0.85 -1 0 23 4.80 0.84 0 -1 23 4.34 0.81 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 36592 loop_ _space_group_symop_operation_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' '-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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Eu1 Eu 0.0000 0.0000 0.0000 0.00788(18) Uani 1 16 d S T P Co1 Co 0.0000 0.5000 0.2500 0.0081(3) Uani 0.998(6) 8 d S T . As1 As 0.0000 0.0000 0.36109(5) 0.00779(19) Uani 1 8 d S T 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 Eu1 0.00798(19) 0.00798(19) 0.0077(2) 0.000 0.000 0.000 Co1 0.0076(3) 0.0076(3) 0.0090(4) 0.000 0.000 0.000 As1 0.0078(2) 0.0078(2) 0.0078(3) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 As1 Eu1 As1 180.00(2) 25 9_444 As1 Eu1 As1 120.15(3) 25 25_445 As1 Eu1 As1 59.85(3) 9_444 25_445 As1 Eu1 As1 59.85(3) 25 9_554 As1 Eu1 As1 120.15(3) 9_444 9_554 As1 Eu1 As1 180.00(2) 25_445 9_554 As1 Eu1 As1 75.591(14) 25 25_455 As1 Eu1 As1 104.409(14) 9_444 25_455 As1 Eu1 As1 75.591(14) 25_445 25_455 As1 Eu1 As1 104.409(14) 9_554 25_455 As1 Eu1 As1 75.591(14) 25 25_545 As1 Eu1 As1 104.409(14) 9_444 25_545 As1 Eu1 As1 75.591(14) 25_445 25_545 As1 Eu1 As1 104.409(14) 9_554 25_545 As1 Eu1 As1 120.15(3) 25_455 25_545 As1 Eu1 As1 104.409(14) 25 9_454 As1 Eu1 As1 75.591(14) 9_444 9_454 As1 Eu1 As1 104.409(14) 25_445 9_454 As1 Eu1 As1 75.591(14) 9_554 9_454 As1 Eu1 As1 59.85(3) 25_455 9_454 As1 Eu1 As1 180.00(2) 25_545 9_454 As1 Eu1 As1 104.409(14) 25 9_544 As1 Eu1 As1 75.591(14) 9_444 9_544 As1 Eu1 As1 104.409(14) 25_445 9_544 As1 Eu1 As1 75.591(14) 9_554 9_544 As1 Eu1 As1 180.00(2) 25_455 9_544 As1 Eu1 As1 59.85(3) 25_545 9_544 As1 Eu1 As1 120.15(3) 9_454 9_544 As1 Eu1 Co1 40.754(10) 25 . As1 Eu1 Co1 139.246(9) 9_444 . As1 Eu1 Co1 86.19(2) 25_445 . As1 Eu1 Co1 93.81(2) 9_554 . As1 Eu1 Co1 40.754(9) 25_455 . As1 Eu1 Co1 86.19(2) 25_545 . As1 Eu1 Co1 93.81(2) 9_454 . As1 Eu1 Co1 139.246(9) 9_544 . As1 Eu1 Co1 139.246(9) 25 17 As1 Eu1 Co1 40.754(10) 9_444 17 As1 Eu1 Co1 93.81(2) 25_445 17 As1 Eu1 Co1 86.19(2) 9_554 17 As1 Eu1 Co1 139.246(9) 25_455 17 As1 Eu1 Co1 93.81(2) 25_545 17 As1 Eu1 Co1 86.19(2) 9_454 17 As1 Eu1 Co1 40.754(9) 9_544 17 Co1 Eu1 Co1 180.0 . 17 As1 Eu1 Co1 139.246(9) 25 9_444 As1 Eu1 Co1 40.754(10) 9_444 9_444 As1 Eu1 Co1 93.81(2) 25_445 9_444 As1 Eu1 Co1 86.19(2) 9_554 9_444 As1 Eu1 Co1 93.81(2) 25_455 9_444 As1 Eu1 Co1 139.246(9) 25_545 9_444 As1 Eu1 Co1 40.754(9) 9_454 9_444 As1 Eu1 Co1 86.19(2) 9_544 9_444 Co1 Eu1 Co1 133.011(17) . 9_444 Co1 Eu1 Co1 46.989(17) 17 9_444 As1 Eu1 Co1 40.754(10) 25 25 As1 Eu1 Co1 139.246(9) 9_444 25 As1 Eu1 Co1 86.19(2) 25_445 25 As1 Eu1 Co1 93.81(2) 9_554 25 As1 Eu1 Co1 86.19(2) 25_455 25 As1 Eu1 Co1 40.754(9) 25_545 25 As1 Eu1 Co1 139.246(9) 9_454 25 As1 Eu1 Co1 93.81(2) 9_544 25 Co1 Eu1 Co1 46.989(17) . 25 Co1 Eu1 Co1 133.011(17) 17 25 Co1 Eu1 Co1 180.0 9_444 25 As1 Co1 As1 107.316(18) 25_455 1_565 As1 Co1 As1 113.87(4) 25_455 25 As1 Co1 As1 107.316(18) 1_565 25 As1 Co1 As1 107.316(18) 25_455 . As1 Co1 As1 113.87(4) 1_565 . As1 Co1 As1 107.316(18) 25 . As1 Co1 Co1 126.342(9) 25_455 25_565 As1 Co1 Co1 53.658(9) 1_565 25_565 As1 Co1 Co1 53.658(9) 25 25_565 As1 Co1 Co1 126.342(9) . 25_565 As1 Co1 Co1 53.658(9) 25_455 25_455 As1 Co1 Co1 126.342(9) 1_565 25_455 As1 Co1 Co1 126.342(9) 25 25_455 As1 Co1 Co1 53.658(9) . 25_455 Co1 Co1 Co1 180.0 25_565 25_455 As1 Co1 Co1 53.658(9) 25_455 25_465 As1 Co1 Co1 53.658(9) 1_565 25_465 As1 Co1 Co1 126.342(9) 25 25_465 As1 Co1 Co1 126.342(9) . 25_465 Co1 Co1 Co1 90.0 25_565 25_465 Co1 Co1 Co1 90.0 25_455 25_465 As1 Co1 Co1 126.342(9) 25_455 25 As1 Co1 Co1 126.342(9) 1_565 25 As1 Co1 Co1 53.658(9) 25 25 As1 Co1 Co1 53.658(9) . 25 Co1 Co1 Co1 90.0 25_565 25 Co1 Co1 Co1 90.0 25_455 25 Co1 Co1 Co1 180.0 25_465 25 As1 Co1 Eu1 63.219(18) 25_455 . As1 Co1 Eu1 157.381(13) 1_565 . As1 Co1 Eu1 63.219(18) 25 . As1 Co1 Eu1 88.75(3) . . Co1 Co1 Eu1 113.494(8) 25_565 . Co1 Co1 Eu1 66.506(8) 25_455 . Co1 Co1 Eu1 113.494(8) 25_465 . Co1 Co1 Eu1 66.506(8) 25 . As1 Co1 Eu1 157.381(13) 25_455 9 As1 Co1 Eu1 63.219(18) 1_565 9 As1 Co1 Eu1 88.74(3) 25 9 As1 Co1 Eu1 63.218(18) . 9 Co1 Co1 Eu1 66.506(8) 25_565 9 Co1 Co1 Eu1 113.494(8) 25_455 9 Co1 Co1 Eu1 113.494(8) 25_465 9 Co1 Co1 Eu1 66.506(8) 25 9 Eu1 Co1 Eu1 133.011(17) . 9 As1 Co1 Eu1 63.219(18) 25_455 1_565 As1 Co1 Eu1 88.74(3) 1_565 1_565 As1 Co1 Eu1 63.219(18) 25 1_565 As1 Co1 Eu1 157.382(13) . 1_565 Co1 Co1 Eu1 66.506(8) 25_565 1_565 Co1 Co1 Eu1 113.494(8) 25_455 1_565 Co1 Co1 Eu1 66.506(8) 25_465 1_565 Co1 Co1 Eu1 113.494(8) 25 1_565 Eu1 Co1 Eu1 68.64(3) . 1_565 Eu1 Co1 Eu1 133.011(17) 9 1_565 As1 Co1 Eu1 88.74(3) 25_455 9_455 As1 Co1 Eu1 63.219(18) 1_565 9_455 As1 Co1 Eu1 157.381(13) 25 9_455 As1 Co1 Eu1 63.218(18) . 9_455 Co1 Co1 Eu1 113.494(8) 25_565 9_455 Co1 Co1 Eu1 66.506(8) 25_455 9_455 Co1 Co1 Eu1 66.506(8) 25_465 9_455 Co1 Co1 Eu1 113.494(8) 25 9_455 Eu1 Co1 Eu1 133.011(17) . 9_455 Eu1 Co1 Eu1 68.64(3) 9 9_455 Eu1 Co1 Eu1 133.011(17) 1_565 9_455 Co1 As1 Co1 72.684(18) 25_455 1_545 Co1 As1 Co1 113.87(4) 25_455 25 Co1 As1 Co1 72.684(18) 1_545 25 Co1 As1 Co1 72.684(18) 25_455 . Co1 As1 Co1 113.87(4) 1_545 . Co1 As1 Co1 72.684(18) 25 . Co1 As1 Eu1 141.791(6) 25_455 9 Co1 As1 Eu1 141.791(6) 1_545 9 Co1 As1 Eu1 76.03(2) 25 9 Co1 As1 Eu1 76.03(2) . 9 Co1 As1 Eu1 76.03(2) 25_455 9_445 Co1 As1 Eu1 76.03(2) 1_545 9_445 Co1 As1 Eu1 141.791(6) 25 9_445 Co1 As1 Eu1 141.791(6) . 9_445 Eu1 As1 Eu1 120.15(3) 9 9_445 Co1 As1 Eu1 141.791(6) 25_455 9_545 Co1 As1 Eu1 76.03(2) 1_545 9_545 Co1 As1 Eu1 76.03(2) 25 9_545 Co1 As1 Eu1 141.791(6) . 9_545 Eu1 As1 Eu1 75.592(14) 9 9_545 Eu1 As1 Eu1 75.592(14) 9_445 9_545 Co1 As1 Eu1 76.03(2) 25_455 9_455 Co1 As1 Eu1 141.791(6) 1_545 9_455 Co1 As1 Eu1 141.791(6) 25 9_455 Co1 As1 Eu1 76.03(2) . 9_455 Eu1 As1 Eu1 75.592(14) 9 9_455 Eu1 As1 Eu1 75.592(14) 9_445 9_455 Eu1 As1 Eu1 120.15(3) 9_545 9_455 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Eu1 As1 3.2055(9) 25 Eu1 As1 3.2055(9) 9_444 Eu1 As1 3.2055(9) 25_445 Eu1 As1 3.2055(9) 9_554 Eu1 As1 3.2055(9) 25_455 Eu1 As1 3.2055(9) 25_545 Eu1 As1 3.2055(9) 9_454 Eu1 As1 3.2055(9) 9_544 Eu1 Co1 3.4845(10) . Eu1 Co1 3.4845(10) 17 Eu1 Co1 3.4845(10) 9_444 Eu1 Co1 3.4845(10) 25 Co1 As1 2.3441(7) 25_455 Co1 As1 2.3441(7) 1_565 Co1 As1 2.3441(7) 25 Co1 As1 2.3441(7) . Co1 Co1 2.7782(9) 25_565 Co1 Co1 2.7782(9) 25_455 Co1 Co1 2.7782(9) 25_465 Co1 Co1 2.7782(9) 25 Co1 Eu1 3.4845(10) 9 Co1 Eu1 3.4845(10) 1_565 Co1 Eu1 3.4845(10) 9_455 As1 Co1 2.3441(7) 25_455 As1 Co1 2.3441(7) 1_545 As1 Co1 2.3441(7) 25 As1 Eu1 3.2055(9) 9 As1 Eu1 3.2055(9) 9_445 As1 Eu1 3.2055(9) 9_545 As1 Eu1 3.2055(9) 9_455