#------------------------------------------------------------------------------ #$Date: 2016-03-24 01:30:03 +0200 (Thu, 24 Mar 2016) $ #$Revision: 179532 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500157.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_4500157 loop_ _publ_author_name 'Cao, Chongde' 'Deppe, Micha' 'Behr, G\"unter' 'L\"oser, Wolfgang' 'Wizent, Nadja' 'Kataeva, Olga' 'B\"uchner, Bernd' _publ_section_title ; Single Crystal Growth of the CeCu2Si2Intermetallic Compound by a Vertical Floating Zone Method ; _journal_issue 2 _journal_name_full 'Crystal Growth & Design' _journal_page_first 431 _journal_paper_doi 10.1021/cg101128w _journal_volume 11 _journal_year 2011 _chemical_formula_sum 'Ce Cu2 Si2' _chemical_formula_weight 323.38 _chemical_name_systematic ; ? ; _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.0920(4) _cell_length_b 4.0920(4) _cell_length_c 9.9100(10) _cell_measurement_reflns_used 2011 _cell_measurement_temperature 198(2) _cell_measurement_theta_max 44.79 _cell_measurement_theta_min 4.11 _cell_volume 165.94(3) _computing_cell_refinement 'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)' _computing_data_collection 'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)' _computing_data_reduction 'SAINT NT v6.0 (Bruker AXS, 2003)' _computing_publication_material 'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)' _diffrn_ambient_temperature 198(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device 'Bruker Kappa APEX II CCD' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '0.5 deg frames in phi and omega' _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 0.0602 _diffrn_reflns_av_sigmaI/netI 0.0240 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1900 _diffrn_reflns_theta_full 36.70 _diffrn_reflns_theta_max 36.70 _diffrn_reflns_theta_min 5.39 _exptl_absorpt_coefficient_mu 26.612 _exptl_absorpt_correction_T_max 0.4158 _exptl_absorpt_correction_T_min 0.0524 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 6.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 288 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.777 _refine_diff_density_min -1.454 _refine_diff_density_rms 0.343 _refine_ls_extinction_coef 0.050(4) _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 1.292 _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 147 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.292 _refine_ls_R_factor_all 0.0199 _refine_ls_R_factor_gt 0.0194 _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^)+(0.0227P)^2^+0.4229P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0481 _reflns_number_gt 144 _reflns_number_total 147 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cg101128w_si_002.cif _cod_data_source_block shelxl _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M I4/mmm _cod_database_code 4500157 loop_ _symmetry_equiv_pos_as_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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ce1 Ce 0.0000 0.0000 0.0000 0.00411(19) Uani 1 16 d S Cu2 Cu 0.0000 0.5000 0.2500 0.0064(2) Uani 1 8 d S Si3 Si 0.0000 0.0000 0.37939(14) 0.0049(3) Uani 1 8 d S 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 Ce1 0.0035(2) 0.0035(2) 0.0054(3) 0.000 0.000 0.000 Cu2 0.0065(2) 0.0065(2) 0.0061(3) 0.000 0.000 0.000 Si3 0.0048(4) 0.0048(4) 0.0052(6) 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 Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 '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 Si3 Ce1 Si3 180.0 9_444 25 Si3 Ce1 Si3 135.11(5) 9_444 9_554 Si3 Ce1 Si3 44.89(5) 25 9_554 Si3 Ce1 Si3 44.89(5) 9_444 25_445 Si3 Ce1 Si3 135.11(5) 25 25_445 Si3 Ce1 Si3 180.0 9_554 25_445 Si3 Ce1 Si3 81.619(17) 9_444 9_454 Si3 Ce1 Si3 98.381(17) 25 9_454 Si3 Ce1 Si3 81.619(17) 9_554 9_454 Si3 Ce1 Si3 98.381(17) 25_445 9_454 Si3 Ce1 Si3 81.619(17) 9_444 9_544 Si3 Ce1 Si3 98.381(17) 25 9_544 Si3 Ce1 Si3 81.619(17) 9_554 9_544 Si3 Ce1 Si3 98.381(17) 25_445 9_544 Si3 Ce1 Si3 135.11(5) 9_454 9_544 Si3 Ce1 Si3 98.381(17) 9_444 25_455 Si3 Ce1 Si3 81.619(17) 25 25_455 Si3 Ce1 Si3 98.381(17) 9_554 25_455 Si3 Ce1 Si3 81.619(17) 25_445 25_455 Si3 Ce1 Si3 44.89(5) 9_454 25_455 Si3 Ce1 Si3 180.0 9_544 25_455 Si3 Ce1 Si3 98.381(17) 9_444 25_545 Si3 Ce1 Si3 81.619(17) 25 25_545 Si3 Ce1 Si3 98.381(17) 9_554 25_545 Si3 Ce1 Si3 81.619(17) 25_445 25_545 Si3 Ce1 Si3 180.0 9_454 25_545 Si3 Ce1 Si3 44.89(5) 9_544 25_545 Si3 Ce1 Si3 135.11(5) 25_455 25_545 Si3 Ce1 Cu2 44.722(18) 9_444 9_444 Si3 Ce1 Cu2 135.278(18) 25 9_444 Si3 Ce1 Cu2 96.99(2) 9_554 9_444 Si3 Ce1 Cu2 83.01(2) 25_445 9_444 Si3 Ce1 Cu2 44.722(18) 9_454 9_444 Si3 Ce1 Cu2 96.99(2) 9_544 9_444 Si3 Ce1 Cu2 83.01(2) 25_455 9_444 Si3 Ce1 Cu2 135.278(18) 25_545 9_444 Si3 Ce1 Cu2 44.722(18) 9_444 17 Si3 Ce1 Cu2 135.278(18) 25 17 Si3 Ce1 Cu2 96.99(2) 9_554 17 Si3 Ce1 Cu2 83.01(2) 25_445 17 Si3 Ce1 Cu2 96.99(2) 9_454 17 Si3 Ce1 Cu2 44.722(18) 9_544 17 Si3 Ce1 Cu2 135.278(18) 25_455 17 Si3 Ce1 Cu2 83.01(2) 25_545 17 Cu2 Ce1 Cu2 53.521(5) 9_444 17 Si3 Ce1 Cu2 135.278(18) 9_444 . Si3 Ce1 Cu2 44.722(18) 25 . Si3 Ce1 Cu2 83.01(2) 9_554 . Si3 Ce1 Cu2 96.99(2) 25_445 . Si3 Ce1 Cu2 83.01(2) 9_454 . Si3 Ce1 Cu2 135.278(18) 9_544 . Si3 Ce1 Cu2 44.722(18) 25_455 . Si3 Ce1 Cu2 96.99(2) 25_545 . Cu2 Ce1 Cu2 126.479(5) 9_444 . Cu2 Ce1 Cu2 180.0 17 . Si3 Ce1 Cu2 135.278(18) 9_444 25 Si3 Ce1 Cu2 44.722(18) 25 25 Si3 Ce1 Cu2 83.01(2) 9_554 25 Si3 Ce1 Cu2 96.99(2) 25_445 25 Si3 Ce1 Cu2 135.278(18) 9_454 25 Si3 Ce1 Cu2 83.01(2) 9_544 25 Si3 Ce1 Cu2 96.99(2) 25_455 25 Si3 Ce1 Cu2 44.722(18) 25_545 25 Cu2 Ce1 Cu2 180.0 9_444 25 Cu2 Ce1 Cu2 126.479(5) 17 25 Cu2 Ce1 Cu2 53.521(5) . 25 Si3 Cu2 Si3 106.38(3) 25_455 1_565 Si3 Cu2 Si3 115.85(6) 25_455 25 Si3 Cu2 Si3 106.38(3) 1_565 25 Si3 Cu2 Si3 106.38(3) 25_455 . Si3 Cu2 Si3 115.85(6) 1_565 . Si3 Cu2 Si3 106.38(3) 25 . Si3 Cu2 Cu2 126.810(13) 25_455 25_565 Si3 Cu2 Cu2 53.190(13) 1_565 25_565 Si3 Cu2 Cu2 53.190(13) 25 25_565 Si3 Cu2 Cu2 126.810(13) . 25_565 Si3 Cu2 Cu2 53.190(13) 25_455 25_455 Si3 Cu2 Cu2 126.810(13) 1_565 25_455 Si3 Cu2 Cu2 126.810(13) 25 25_455 Si3 Cu2 Cu2 53.190(13) . 25_455 Cu2 Cu2 Cu2 180.0 25_565 25_455 Si3 Cu2 Cu2 53.190(13) 25_455 25_465 Si3 Cu2 Cu2 53.190(13) 1_565 25_465 Si3 Cu2 Cu2 126.810(13) 25 25_465 Si3 Cu2 Cu2 126.810(13) . 25_465 Cu2 Cu2 Cu2 90.0 25_565 25_465 Cu2 Cu2 Cu2 90.0 25_455 25_465 Si3 Cu2 Cu2 126.810(13) 25_455 25 Si3 Cu2 Cu2 126.810(13) 1_565 25 Si3 Cu2 Cu2 53.190(13) 25 25 Si3 Cu2 Cu2 53.190(13) . 25 Cu2 Cu2 Cu2 90.0 25_565 25 Cu2 Cu2 Cu2 90.0 25_455 25 Cu2 Cu2 Cu2 180.0 25_465 25 Si3 Cu2 Ce1 65.83(2) 25_455 . Si3 Cu2 Ce1 161.63(3) 1_565 . Si3 Cu2 Ce1 65.83(2) 25 . Si3 Cu2 Ce1 82.53(3) . . Cu2 Cu2 Ce1 116.760(3) 25_565 . Cu2 Cu2 Ce1 63.240(2) 25_455 . Cu2 Cu2 Ce1 116.760(2) 25_465 . Cu2 Cu2 Ce1 63.240(2) 25 . Si3 Cu2 Ce1 161.63(3) 25_455 9 Si3 Cu2 Ce1 65.83(2) 1_565 9 Si3 Cu2 Ce1 82.53(3) 25 9 Si3 Cu2 Ce1 65.83(2) . 9 Cu2 Cu2 Ce1 63.240(2) 25_565 9 Cu2 Cu2 Ce1 116.760(2) 25_455 9 Cu2 Cu2 Ce1 116.760(2) 25_465 9 Cu2 Cu2 Ce1 63.240(2) 25 9 Ce1 Cu2 Ce1 126.479(5) . 9 Si3 Cu2 Ce1 65.83(2) 25_455 1_565 Si3 Cu2 Ce1 82.53(3) 1_565 1_565 Si3 Cu2 Ce1 65.83(2) 25 1_565 Si3 Cu2 Ce1 161.63(3) . 1_565 Cu2 Cu2 Ce1 63.240(2) 25_565 1_565 Cu2 Cu2 Ce1 116.760(2) 25_455 1_565 Cu2 Cu2 Ce1 63.240(2) 25_465 1_565 Cu2 Cu2 Ce1 116.760(2) 25 1_565 Ce1 Cu2 Ce1 79.102(8) . 1_565 Ce1 Cu2 Ce1 126.479(5) 9 1_565 Si3 Cu2 Ce1 82.53(3) 25_455 9_455 Si3 Cu2 Ce1 65.83(2) 1_565 9_455 Si3 Cu2 Ce1 161.63(3) 25 9_455 Si3 Cu2 Ce1 65.83(2) . 9_455 Cu2 Cu2 Ce1 116.760(2) 25_565 9_455 Cu2 Cu2 Ce1 63.240(2) 25_455 9_455 Cu2 Cu2 Ce1 63.240(2) 25_465 9_455 Cu2 Cu2 Ce1 116.760(2) 25 9_455 Ce1 Cu2 Ce1 126.479(5) . 9_455 Ce1 Cu2 Ce1 79.102(8) 9 9_455 Ce1 Cu2 Ce1 126.479(5) 1_565 9_455 Si3 Si3 Cu2 122.08(3) 17_556 25_455 Si3 Si3 Cu2 122.08(3) 17_556 1_545 Cu2 Si3 Cu2 73.62(3) 25_455 1_545 Si3 Si3 Cu2 122.08(3) 17_556 . Cu2 Si3 Cu2 73.62(3) 25_455 . Cu2 Si3 Cu2 115.85(6) 1_545 . Si3 Si3 Cu2 122.08(3) 17_556 25 Cu2 Si3 Cu2 115.85(6) 25_455 25 Cu2 Si3 Cu2 73.62(3) 1_545 25 Cu2 Si3 Cu2 73.62(3) . 25 Si3 Si3 Ce1 67.56(2) 17_556 9 Cu2 Si3 Ce1 139.158(11) 25_455 9 Cu2 Si3 Ce1 139.158(11) 1_545 9 Cu2 Si3 Ce1 69.450(5) . 9 Cu2 Si3 Ce1 69.450(5) 25 9 Si3 Si3 Ce1 67.56(2) 17_556 9_445 Cu2 Si3 Ce1 69.450(5) 25_455 9_445 Cu2 Si3 Ce1 69.450(5) 1_545 9_445 Cu2 Si3 Ce1 139.158(11) . 9_445 Cu2 Si3 Ce1 139.158(11) 25 9_445 Ce1 Si3 Ce1 135.11(5) 9 9_445 Si3 Si3 Ce1 67.56(2) 17_556 9_455 Cu2 Si3 Ce1 69.450(5) 25_455 9_455 Cu2 Si3 Ce1 139.158(11) 1_545 9_455 Cu2 Si3 Ce1 69.450(5) . 9_455 Cu2 Si3 Ce1 139.158(11) 25 9_455 Ce1 Si3 Ce1 81.619(17) 9 9_455 Ce1 Si3 Ce1 81.619(17) 9_445 9_455 Si3 Si3 Ce1 67.56(2) 17_556 9_545 Cu2 Si3 Ce1 139.158(11) 25_455 9_545 Cu2 Si3 Ce1 69.450(5) 1_545 9_545 Cu2 Si3 Ce1 139.158(11) . 9_545 Cu2 Si3 Ce1 69.450(5) 25 9_545 Ce1 Si3 Ce1 81.619(17) 9 9_545 Ce1 Si3 Ce1 81.619(17) 9_445 9_545 Ce1 Si3 Ce1 135.11(5) 9_455 9_545 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ce1 Si3 3.1306(6) 9_444 Ce1 Si3 3.1306(6) 25 Ce1 Si3 3.1306(6) 9_554 Ce1 Si3 3.1306(6) 25_445 Ce1 Si3 3.1306(6) 9_454 Ce1 Si3 3.1306(6) 9_544 Ce1 Si3 3.1306(6) 25_455 Ce1 Si3 3.1306(6) 25_545 Ce1 Cu2 3.2131(2) 9_444 Ce1 Cu2 3.2131(2) 17 Ce1 Cu2 3.2131(2) . Ce1 Cu2 3.2131(2) 25 Cu2 Si3 2.4146(8) 25_455 Cu2 Si3 2.4146(8) 1_565 Cu2 Si3 2.4146(8) 25 Cu2 Si3 2.4146(8) . Cu2 Cu2 2.8935(3) 25_565 Cu2 Cu2 2.8935(3) 25_455 Cu2 Cu2 2.8935(3) 25_465 Cu2 Cu2 2.8935(3) 25 Cu2 Ce1 3.2131(2) 9 Cu2 Ce1 3.2131(2) 1_565 Cu2 Ce1 3.2131(2) 9_455 Si3 Si3 2.390(3) 17_556 Si3 Cu2 2.4146(8) 25_455 Si3 Cu2 2.4146(8) 1_545 Si3 Cu2 2.4146(8) 25 Si3 Ce1 3.1306(6) 9 Si3 Ce1 3.1306(6) 9_445 Si3 Ce1 3.1306(6) 9_455 Si3 Ce1 3.1306(6) 9_545