#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009561
loop_
_publ_author_name
'Xue, B.'
'Schwer, H.'
'Hulliger, F.'
_publ_section_title
;
 Structure of CePdAl
;
_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       θ/2θ
_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/[σ²(Fₒ²) + (0.0306P)²+6.40P] where P = (Fₒ² + 2Fc²)/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
;
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 
;
_cod_original_cell_volume        191.08(5)
_cod_database_code               2009561
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al .2288(12) .0 0.5 .0084(12)
Ce .5792(2) .0 .0 .0069(3)
Pd 0.333333333333333 0.666666666666667 0.5 .0097(4)
Pd .0 .0 .0 .0079(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ce Pd(d) 3.0250(10) yes
Ce Pd(a) 3.038(2) yes
Ce Al 3.298(7) yes
Ce Al 3.379(2) yes
Ce Ce 3.743(2) yes
Al Pd(a) 2.685(6) yes
Al Pd(d) 2.859(6) yes
Al Al 2.861(11) yes
Al Ce 3.298(7) yes
Al Ce 3.379(2) yes
Pd(d) Al 2.859(6) yes
Pd(d) Ce 3.0250(10) yes
Pd(a) Al 2.685(6) yes
Pd(a) Ce 3.038(2) yes
