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_4118450
_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 Ga7.87 Pd3.13'
_chemical_formula_weight         1021.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   11.994(2)
_cell_length_b                   11.994(2)
_cell_length_c                   14.639(3)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.10
_cell_measurement_theta_min      4.16
_cell_volume                     1823.8(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8871
_diffrn_reflns_theta_full        34.82
_diffrn_reflns_theta_max         34.82
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    37.988
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.1976
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.334
_exptl_crystal_F_000             3996
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.513
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.00025(3)
_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   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+3.9917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                893
_reflns_number_total             979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302812s_si_004_1.cif
_cod_data_source_block           R-CePd3Ga8
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4118450