#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004956.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004956 loop_ _publ_author_name 'Ye, J.' 'Huang, Y. K.' 'Kadowaki, K.' 'Matsumoto, T.' _publ_contact_author ; Dr Jinhua Ye National Research Institute for Metals 1-2-1 Sengen, Tsukuba, Ibaraki 305 Japan ; _publ_section_title ; A Novel Intermetallic Compound, CeCu~1{-~x}Bi~2~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1323 _journal_page_last 1325 _journal_paper_doi 10.1107/S0108270195016738 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'Bi2 Ce Cu0.71' _chemical_formula_weight 603.198 _space_group_IT_number 129 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.555(2) _cell_length_b 4.555 _cell_length_c 9.772(6) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 40.86 _cell_measurement_theta_min 25.50 _cell_volume 202.75(15) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'PROCESS TEXSAN (Molecular Structure Corporation, 1992)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'FINISH TEXSAN' _computing_structure_refinement 'LS TEXSAN' _diffrn_ambient_temperature 20.0 _diffrn_measurement_device 'Rigaku AFC7R diffractometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.13 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3427 _diffrn_reflns_theta_max 50.1 _diffrn_standards_decay_% -14.8 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 100.99 _exptl_absorpt_correction_T_max 0.1066 _exptl_absorpt_correction_T_min 0.0293 _exptl_absorpt_correction_type 'empirical \y scans supplemented by a spherical correction' _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 9.881 _exptl_crystal_description prism-like _exptl_crystal_F_000 489.2 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _refine_diff_density_max 6.19 _refine_diff_density_min -5.10 _refine_ls_extinction_coef 42E1(2) _refine_ls_extinction_method Zachariasen_(1968)_type_2_Gaussian_isotropic _refine_ls_goodness_of_fit_obs 1.16 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0483 _refine_ls_shift/esd_max 0.000075 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs 0.0482 _reflns_number_observed 420 _reflns_number_total 698 _reflns_observed_criterion refl_observed_if_I_>_3_sigma(I) _cod_data_source_file br1129.cif _cod_data_source_block CeCu1xBi _cod_original_cell_volume 202.70(10) _cod_original_sg_symbol_H-M 'P 4/n m m' _cod_original_formula_sum 'Ce Cu0.71 Bi2' _cod_database_code 2004956 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,+y,+z +x,1/2-y,+z 1/2-x,1/2-y,+z +y,+x,+z 1/2-y,+x,+z +y,1/2-x,+z 1/2-y,1/2-x,+z -x,-y,-z 1/2+x,-y,-z -x,1/2+y,-z 1/2+x,1/2+y,-z -y,-x,-z 1/2+y,-x,-z -y,1/2+x,-z 1/2+y,1/2+x,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 0.0089(2) 0.0089 0.0113(2) 0.0000 0.0000 0.0000 Bi2 0.0077(2) 0.0077 0.0213(3) 0.0000 0.0000 0.0000 Ce 0.0089(3) 0.0089 0.0104(3) 0.0000 0.0000 0.0000 Cu 0.018(2) 0.018 0.0094(8) 0.0000 0.0000 0.0000 loop_ _atom_site_label _atom_site_occupancy _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Bi1 1.0 b .75 .25 .5 .00967(7) Uij Bi2 1.0 c .25 .25 .15015(8) .01226(8) Uij Ce 1.0 c .25 .25 .76444(9) .00940(10) Uij Cu .7055(7) a .75 .25 .0 .0151(4) Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce -0.249 2.633 'International Tables' Cu 0.320 1.265 'International Tables' Bi -4.108 10.257 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 3 3 1 2 2 2 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Bi1 Bi1 Bi1 5 1_565 90 yes Cu Cu Cu 5 1_565 90 yes Cu Bi2 Cu . 5 72.95(2) yes Cu Ce Cu 9_666 5 59.65(2) yes Cu Ce Cu 9_666 1_565 89.40(3) yes Bi1 Ce Bi1 9_666 5 55.75(2) yes Bi1 Ce Bi1 9_666 1_565 82.79(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Bi2 Cu . 2.7093(8) yes Bi2 Ce 9_666 3.328(2) yes Cu Cu 5 3.221(2) yes Cu Ce 9_666 3.2382(8) yes Bi1 Bi1 5 3.221(2) yes Bi1 Bi2 . 4.1079(8) yes Bi1 Ce . 3.4446(8) yes