#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/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 Armbrüster'
'Yurii Prots'
'Yuri Grin'
_publ_section_title
;
 Refinement of the crystal structure of dipalladium gallium, Pd2Ga
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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+0.001xFc²λ³/sin(2θ)]^-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)
_cod_data_source_file            409939.cff
_cod_data_source_block           MS102b_Pd2Ga
_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_original_formula_sum        'Pd2 Ga'
_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'
