Refinement of the crystal structure of palladium gallium (1:1), PdGa
Marc Armbrüster; Horst Borrmann; Michael Wedel; Yurii Prots; Rainer Giedigkeit; Peter Gille; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 617–; doi:

data_8103055
_publ_section_title
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 Refinement of the crystal structure of palladium gallium (1:1), PdGa
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              617
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Ga Pd'
_chemical_formula_weight         176.14
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELX-97
_audit_update_record
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2010-05-09 # Formatted by publCIF
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.89695(6)
_cell_length_b                   4.89695(6)
_cell_length_c                   4.89695(6)
_cell_measurement_temperature    295(2)
_cell_volume                     117.429(2)
_computing_cell_refinement       'WinCSD (Akselrud, 1993)'
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'imaging plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
scan:
    Number of images: 65
               Slice: 70.0000 - 200.0000
         Image width: 2.0000
            Exp time: 900.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 5.0000
                 Phi: 240.0000
                 XTD: 127.4000
              2theta: 0.0000
;
_diffrn_measurement_device       'Rigaku R-axis SPIDER'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_detector       'IP detector'
_diffrn_radiation_monochromator  'Confocal Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2834
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        49.82
_diffrn_reflns_theta_max         49.82
_diffrn_reflns_theta_min         4.65
_diffrn_source                   'Rotating Anode X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.2
_diffrn_source_type              'Rigaku ultraX 18'
_diffrn_source_voltage           60.0
_exptl_absorpt_coefficient_mu    19.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.319
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(14)
_refine_ls_extinction_coef       0.012(2)
_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   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0160P)^2^+0.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                714
_reflns_number_total             765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710049.cff
_cod_data_source_block           MA55093ap
_cod_depositor_comments
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The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 
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_cod_original_formula_sum        'Pd Ga'
_cod_database_code               8103055