Structures and Phase Transitions of CePd3+xGa8-x: New Variants of the BaHg11 Structure Type
Melanie C. Francisco; Christos D. Malliakas; Robin T. Macaluso; Joseph Prestigiacomo; Neel Haldolaarachchige; Philip W. Adams; David P. Young; Ying Jia; Helmut Claus; K.E. Gray; Mercouri G. Kanatzidis; Journal of the American Chemical Society 134 (2012) 12998–13009; doi:10.1021/ja302812s

data_4118453
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 Structures and Phase Transitions of CePd3+xGa8-x: New Variants of the
 BaHg11 Structure Type
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12998
_journal_page_last               13009
_journal_paper_doi               10.1021/ja302812s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ce Ga7.819 Pd3.181'
_chemical_formula_weight         1023.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.88226(2)
_cell_length_b                   11.97582(2)
_cell_length_c                   8.533818(15)
_cell_measurement_temperature    295
_cell_volume                     1214.361(4)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41361
_exptl_absorpt_coefficient_mu    16.838
_exptl_crystal_density_diffrn    8.3964
_exptl_crystal_F_000             804
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.996
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49497
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        25.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0810
_pd_proc_ls_prof_wR_expected     0.0717
_pd_proc_ls_prof_wR_factor       0.1015
_refine_diff_density_max         1.17
_refine_diff_density_min         -2.25
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_number_constraints    13
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          1.5973
_refine_ls_shift/su_mean         0.0985
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0441
_refine_ls_wR_factor_gt          0.0439
_cod_data_source_file            ja302812s_si_004_4.cif
_cod_data_source_block           O-CePd3Ga9_PXRD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core 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 
;
_cod_original_sg_symbol_Hall     '-P -2xa;-2yb;-2zab'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Ce1 Ga7.819 Pd3.181'
_cod_database_code               4118453