#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000242.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_4000242 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_moiety 'Gd5 Si1.5 Ge2.5' _chemical_formula_sum 'Gd5 Si1.5 Ge2.5' _chemical_formula_weight 1009.86 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 7.6583(9) _cell_length_b 14.7934(18) _cell_length_c 7.7554(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 878.63(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1684 _exptl_absorpt_coefficient_mu 45.715 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'SADABS 2.01 (Sheldrick, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 5086 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_sigmaI/netI 0.0592 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.75 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1107 _reflns_number_gt 868 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1107 _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1066 _refine_ls_wR_factor_gt 0.0981 _refine_ls_goodness_of_fit_ref 0.721 _refine_ls_restrained_S_all 0.721 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Gd1 Gd 0.97983(8) 0.40028(4) 0.17893(8) 0.0103(2) Uani 1 1 d . . . Gd2 Gd 0.62549(8) 0.38268(4) 0.83703(8) 0.0091(2) Uani 1 1 d . . . Gd3 Gd 0.20681(11) 0.7500 0.49980(11) 0.0092(2) Uani 1 2 d S . . T1G Ge 0.7851(2) 0.45674(12) 0.5340(2) 0.0097(6) Uani 0.666(6) 1 d P . . T1S Si 0.7851(2) 0.45674(12) 0.5340(2) 0.0097(6) Uani 0.33 1 d P . . T2G Ge 0.0804(4) 0.7500 0.1098(3) 0.0090(9) Uani 0.512(8) 2 d SP . . T2S Si 0.0804(4) 0.7500 0.1098(3) 0.0090(9) Uani 0.49 2 d SP . . T3G Ge 0.3199(3) 0.7500 0.8675(3) 0.0101(8) Uani 0.562(8) 2 d SP . . T3S Si 0.3199(3) 0.7500 0.8675(3) 0.0101(8) Uani 0.44 2 d SP . . 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 Gd1 0.0074(3) 0.0097(4) 0.0138(3) 0.0005(2) 0.0011(2) 0.0011(2) Gd2 0.0067(3) 0.0082(4) 0.0124(4) 0.0007(2) 0.0007(2) -0.0002(2) Gd3 0.0061(5) 0.0097(5) 0.0117(4) 0.000 0.0003(3) 0.000 T1G 0.0069(10) 0.0085(10) 0.0138(9) 0.0028(7) -0.0004(6) 0.0002(7) T1S 0.0069(10) 0.0085(10) 0.0138(9) 0.0028(7) -0.0004(6) 0.0002(7) T2G 0.0059(15) 0.0064(15) 0.0146(15) 0.000 0.0001(10) 0.000 T2S 0.0059(15) 0.0064(15) 0.0146(15) 0.000 0.0001(10) 0.000 T3G 0.0063(14) 0.0097(15) 0.0143(14) 0.000 -0.0006(10) 0.000 T3S 0.0063(14) 0.0097(15) 0.0143(14) 0.000 -0.0006(10) 0.000