Structure of CePdAl
Xue, B.; Schwer, H.; Hulliger, F.; Acta Crystallographica Section C 50 (1994) 338–340; doi:10.1107/S0108270193007632

data_2009561
_publ_section_title
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 Structure of CePdAl
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              338
_journal_page_last               340
_journal_paper_doi               10.1107/S0108270193007632
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al Ce Pd'
_chemical_formula_weight         273.52
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_type_scat_source           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.2198(7)
_cell_length_b                   7.2198(7)
_cell_length_c                   4.2329(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      35.03
_cell_measurement_theta_min      3.26
_cell_volume                     191.08(4)
_computing_cell_refinement       'P3/PC Diffractometer Program'
_computing_data_collection
'P3/PC Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3402
_diffrn_reflns_theta_max         35.07
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    24.63
_exptl_absorpt_correction_T_max  0.5509
_exptl_absorpt_correction_T_min  0.2549
_exptl_absorpt_correction_type
'Gaussian integration (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    7.130
_exptl_crystal_description       'lath shaped (slight twinning)'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.28
_refine_diff_density_min         -5.12
_refine_ls_extinction_coef       0.000(2)
_refine_ls_extinction_method     SHELXL92
_refine_ls_goodness_of_fit_obs   1.857
_refine_ls_number_parameters     18
_refine_ls_number_reflns         '348 unique'
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         1.127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.0306P)^2^+6.40P] where P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.113
_reflns_number_observed          3351
_reflns_number_total             3383
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1059.cif
_cod_data_source_block           sh1059_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~^2^) +
(0.0306P)^2^+6.40P] where P = (F~o~^2^ + 2F~c~^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^(F~o~^2^) +
(0.0306P)^2^+6.40P] where P = (F~o~^2^ + 2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        191.08(5)
_cod_database_code               2009561