Structure of LaPd~2~In
Xue, B.; Schwer, H.; Hulliger, F.; Acta Crystallographica Section C 48 (1992) 2064–2065; doi:10.1107/S0108270192007303

data_2000487
_publ_contact_author
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      Mr. Bingzhang Xue
      Laboratorium f\"ur Festk\"operphysik
      ETH H\"onggerberg, CH-8093 Z\"urich
      Switzerland
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_publ_section_title
;
 Structure of LaPd~2~In
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2064
_journal_page_last               2065
_journal_paper_doi               10.1107/S0108270192007303
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'In La Pd2'
_chemical_formula_weight         466.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-92
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.6445(7)
_cell_length_b                   4.6445(7)
_cell_length_c                   9.354(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      8.30
_cell_volume                     174.75(5)
_computing_cell_refinement       'P3/PC diffractometer software'
_computing_data_collection
'P3/PC diffractometer software (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1988)'
_computing_publication_material  SHELXL92
_computing_structure_refinement  SHELXL92
_computing_structure_solution    SHELXL92
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0050
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2503
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         4.36
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    28.327
_exptl_absorpt_correction_T_max  0.0925
_exptl_absorpt_correction_T_min  0.3837
_exptl_absorpt_correction_type   'Gaussian (SHELX-76; Sheldrick, 1976)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    8.866
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.551
_refine_diff_density_min         -2.266
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.565
_refine_ls_goodness_of_fit_obs   1.572
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_restrained_S_obs      1.572
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+6.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0977
_refine_ls_wR_factor_obs         0.0974
_reflns_number_observed          1909
_reflns_number_total             2506
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1014.cif
_cod_data_source_block           sh1014
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0306P)^2^+6.3988P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0306P)^2^+6.3988P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'La Pd2 In'
_cod_database_code               2000487