#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/29/8102983.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_8102983 loop_ _publ_author_name 'Kirill Kovnir' 'Marcus Schmidt' 'Christian Waurisch' 'Marc Armbr\"uster' 'Yurii Prots' 'Yuri Grin' _publ_section_title ; Refinement of the crystal structure of dipalladium gallium, Pd2Ga ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 7 _journal_volume 223 _journal_year 2008 _chemical_formula_sum 'Ga Pd2' _chemical_formula_weight 282.5 _chemical_name_systematic 'dipalladium gallium, Pd2Ga' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2007-03-28T12:00:00-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4829(8) _cell_length_b 4.0560(4) _cell_length_c 7.7863(8) _cell_measurement_temperature 295(2) _cell_volume 173.16(4) _computing_cell_refinement 'CSD (Akselrud, 1993)' _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_refinement 'CSD (Akselrud, 1993)' _diffrn_ambient_temperature 295.15 _diffrn_detector_area_resol_mean 14.6306 _diffrn_measurement_details ; scan: Number of images: 400 Slice: -30.0000 - 210.0000 Image width: 0.6000 Exp time: 60.0000 Rotation axis: Phi Omega: 0.0000 Chi: 0.0000 Phi: 0.0000 XTD: 41.8100 2theta: -25.0000 scan: Number of images: 95 Slice: -38.0000 - 19.0000 Image width: 0.6000 Exp time: 60.0000 Rotation axis: Omega Omega: 0.0000 Chi: -90.0000 Phi: 85.0000 XTD: 41.8100 2theta: -25.0000 ; _diffrn_measurement_device 'Rigaku AFC-7' _diffrn_measurement_method oscillation _diffrn_radiation_detector 'Mercury CCD' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1596 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 32.00 _diffrn_reflns_theta_min 4.55 _diffrn_source_current 32.0000 _diffrn_source_power 1.6000 _diffrn_source_voltage 50.0000 _exptl_absorpt_coefficient_mu 35.74 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.6565 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 10.83 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle-shaped _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _refine_diff_density_max 1.638 _refine_diff_density_min -1.490 _refine_ls_extinction_coef 0.0025(3) _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 1.020 _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 317 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_gt 0.022 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_ref 0.029 _reflns_number_gt 317 _reflns_number_total 321 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file 409939.cff _[local]_cod_data_source_block MS102b_Pd2Ga _[local]_cod_chemical_formula_sum_orig 'Pd2 Ga' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 173.16(6) _cod_database_code 8102983 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2-x,-y,1/2+z -x,-y,-z -1/2+x,-1/2-y,-1/2-z -x,-1/2+y,-z -1/2+x,y,-1/2-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 Pd1 0.0112(2) 0.0077(2) 0.0078(2) 0 -0.0003(2) 0 Pd2 0.0076(2) 0.0087(2) 0.0092(2) 0 -0.0001(2) 0 Ga 0.0123(3) 0.0081(4) 0.0094(3) 0 -0.0005(3) 0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_occupancy Pd1 Pd 4 c 0.16511(1) 0.25 0.06662(7) Uani 0.00890(1) 1.0 Pd2 Pd 4 c 0.04293(1) 0.25 0.71063(7) Uani 0.00851(1) 1.0 Ga Ga 4 c 0.2016(2) 0.25 0.39316(1) Uani 0.0099(2) 1.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'