Crystal structure of trimagnesium monopalladium, Mg~3~Pd
Makongo, J. P. A.; Kudla, C.; Prots, Yu.; Niewa, R.; Burkhardt, U.; Kreiner, G.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 289–292; doi:

data_8102899
_publ_section_title
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Crystal structure of trimagnesium monopalladium, Mg~3~Pd
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              289
_journal_page_last               292
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Mg3 Pd'
_chemical_formula_weight         179.33
_chemical_name_common            'Trimagnesium palladium'
_chemical_name_systematic        'Trimagnesium palladium'
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.987(1)
_cell_length_b                   7.987(1)
_cell_length_c                   8.422(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.96
_cell_measurement_theta_min      21.08
_cell_volume                     465.28(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'DIAMOND, Vers. 2.0 [7]'
_computing_structure_refinement  'SHELXL-97 [6]'
_computing_structure_solution    'SHELXS-97 [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.0000
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
scan:
    Number of images: 1
               Slice: 0.0000 - 3.0000
         Image width: 3.0000
            Exp time: 720.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 1
               Slice: 60.0000 - 63.0000
         Image width: 3.0000
            Exp time: 720.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 1
               Slice: 120.0000 - 123.0000
         Image width: 3.0000
            Exp time: 720.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 1
               Slice: 50.0000 - 150.0000
         Image width: 100.0000
            Exp time: 3600.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 50.2790
                 Phi: -166.4270
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 1
               Slice: 50.0000 - 150.0000
         Image width: 100.0000
            Exp time: 3600.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 17.0730
                 Phi: 74.7100
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 24
               Slice: 40.0000 - 160.0000
         Image width: 5.0000
            Exp time: 2400.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 24
               Slice: 40.0000 - 160.0000
         Image width: 5.0000
            Exp time: 2400.0000
       Rotation axis: omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: 0.0000

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_diffrn_measurement_device
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RAXIS conversion
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_diffrn_measurement_device_details
;
Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1329
_diffrn_orient_matrix_UB_12      0.0559
_diffrn_orient_matrix_UB_13      -0.0084
_diffrn_orient_matrix_UB_21      -0.0267
_diffrn_orient_matrix_UB_22      0.1313
_diffrn_orient_matrix_UB_23      0.0539
_diffrn_orient_matrix_UB_31      0.0270
_diffrn_orient_matrix_UB_32      0.0485
_diffrn_orient_matrix_UB_33      -0.1048
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6212
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        35.38
_diffrn_reflns_theta_max         35.38
_diffrn_reflns_theta_min         2.94
_diffrn_source_current           40.0000
_diffrn_source_power             2.0800
_diffrn_source_voltage           52.0000
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(7)
_refine_ls_extinction_coef       0.0034(4)
_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   1.426
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.426
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0103P)^2^+0.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                707
_reflns_number_total             715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409824.cff
_cod_data_source_block           jm_1108b
_cod_depositor_comments
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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 
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_cod_database_code               8102899