# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phase1
_database_code_depnum_ccdc_archive 'CCDC 1503944'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CePd0.32Ge1.68
_chemical_name_common            CePd0.32Ge1.68
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce Ge1.68 Pd0.32'
_chemical_formula_weight         296.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -x+y, -z'
'-y, x-y, z'
'y, -x+y, z'
'x-y, x, z'
'-x+y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-x+y, y, z'
'x-y, -y, z'
'-x, -x+y, z'
'x, x-y, z'
'y, -x+y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'x-y, x, -z'

_cell_length_a                   4.2613(2)
_cell_length_b                   4.2613(2)
_cell_length_c                   4.2517(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     66.862(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    480
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      31.09

_exptl_crystal_description       Block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             126
_exptl_absorpt_coefficient_mu    37.231
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            480
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.79
_diffrn_reflns_theta_max         31.09
_reflns_number_total             59
_reflns_number_gt                53
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+14.8878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         59
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   0.639
_refine_ls_restrained_S_all      0.639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.0000 0.0000 0.0000 0.0142(10) Uani 1 24 d S . .
Ge1 Ge 0.3333 0.6667 0.5000 0.0171(13) Uani 0.84(5) 12 d SP . .
Pd1 Pd 0.3333 0.6667 0.5000 0.0171(13) Uani 0.16(5) 12 d SP . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Pd1 3.25148(13) 13_666 ?
Ce1 Ge1 3.25148(13) . ?
Ce1 Ge1 3.25148(13) 1_444 ?
Ce1 Pd1 3.25148(13) 13 ?
Ce1 Pd1 3.25148(13) 1_444 ?
Ce1 Ge1 3.25148(13) 13_666 ?
Ce1 Ge1 3.25148(13) 13 ?
Ce1 Ge1 3.25148(13) 1_544 ?
Ce1 Ge1 3.25148(13) 13_565 ?
Ce1 Pd1 3.25148(13) 13_566 ?
Ce1 Pd1 3.25148(13) 13_565 ?
Ge1 Pd1 2.46026(11) 13_676 ?
Ge1 Pd1 2.46026(11) 13_566 ?
Ge1 Ge1 2.46026(11) 13_676 ?
Ge1 Ge1 2.46026(11) 13_566 ?
Ge1 Pd1 2.46026(11) 13_666 ?
Ge1 Ge1 2.46026(11) 13_666 ?
Ge1 Ce1 3.25148(13) 1_666 ?
Ge1 Ce1 3.25148(13) 1_566 ?
Ge1 Ce1 3.25148(13) 1_565 ?
Ge1 Ce1 3.25148(13) 1_556 ?
Ge1 Ce1 3.25148(13) 1_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd1 Ce1 Ge1 44.460(2) 13_666 . ?
Pd1 Ce1 Ge1 180.0 13_666 1_444 ?
Ge1 Ce1 Ge1 135.540(2) . 1_444 ?
Pd1 Ce1 Pd1 135.540(2) 13_666 13 ?
Ge1 Ce1 Pd1 180.0 . 13 ?
Ge1 Ce1 Pd1 44.460(2) 1_444 13 ?
Pd1 Ce1 Pd1 180.0 13_666 1_444 ?
Ge1 Ce1 Pd1 135.540(2) . 1_444 ?
Ge1 Ce1 Pd1 0.0 1_444 1_444 ?
Pd1 Ce1 Pd1 44.460(2) 13 1_444 ?
Pd1 Ce1 Ge1 0.0 13_666 13_666 ?
Ge1 Ce1 Ge1 44.460(2) . 13_666 ?
Ge1 Ce1 Ge1 180.0 1_444 13_666 ?
Pd1 Ce1 Ge1 135.540(2) 13 13_666 ?
Pd1 Ce1 Ge1 180.0 1_444 13_666 ?
Pd1 Ce1 Ge1 135.540(2) 13_666 13 ?
Ge1 Ce1 Ge1 180.0 . 13 ?
Ge1 Ce1 Ge1 44.460(2) 1_444 13 ?
Pd1 Ce1 Ge1 0.0 13 13 ?
Pd1 Ce1 Ge1 44.460(2) 1_444 13 ?
Ge1 Ce1 Ge1 135.540(2) 13_666 13 ?
Pd1 Ce1 Ge1 98.117(4) 13_666 1_544 ?
Ge1 Ce1 Ge1 135.540(2) . 1_544 ?
Ge1 Ce1 Ge1 81.883(4) 1_444 1_544 ?
Pd1 Ce1 Ge1 44.460(2) 13 1_544 ?
Pd1 Ce1 Ge1 81.883(4) 1_444 1_544 ?
Ge1 Ce1 Ge1 98.117(4) 13_666 1_544 ?
Ge1 Ce1 Ge1 44.460(2) 13 1_544 ?
Pd1 Ce1 Ge1 135.540(2) 13_666 13_565 ?
Ge1 Ce1 Ge1 98.117(4) . 13_565 ?
Ge1 Ce1 Ge1 44.460(2) 1_444 13_565 ?
Pd1 Ce1 Ge1 81.883(4) 13 13_565 ?
Pd1 Ce1 Ge1 44.460(2) 1_444 13_565 ?
Ge1 Ce1 Ge1 135.540(2) 13_666 13_565 ?
Ge1 Ce1 Ge1 81.883(4) 13 13_565 ?
Ge1 Ce1 Ge1 98.341(5) 1_544 13_565 ?
Pd1 Ce1 Pd1 81.883(4) 13_666 13_566 ?
Ge1 Ce1 Pd1 44.460(2) . 13_566 ?
Ge1 Ce1 Pd1 98.117(4) 1_444 13_566 ?
Pd1 Ce1 Pd1 135.540(2) 13 13_566 ?
Pd1 Ce1 Pd1 98.117(4) 1_444 13_566 ?
Ge1 Ce1 Pd1 81.883(4) 13_666 13_566 ?
Ge1 Ce1 Pd1 135.540(2) 13 13_566 ?
Ge1 Ce1 Pd1 180.0 1_544 13_566 ?
Ge1 Ce1 Pd1 81.659(5) 13_565 13_566 ?
Pd1 Ce1 Pd1 135.540(2) 13_666 13_565 ?
Ge1 Ce1 Pd1 98.117(4) . 13_565 ?
Ge1 Ce1 Pd1 44.460(2) 1_444 13_565 ?
Pd1 Ce1 Pd1 81.883(4) 13 13_565 ?
Pd1 Ce1 Pd1 44.460(2) 1_444 13_565 ?
Ge1 Ce1 Pd1 135.540(2) 13_666 13_565 ?
Ge1 Ce1 Pd1 81.883(4) 13 13_565 ?
Ge1 Ce1 Pd1 98.341(5) 1_544 13_565 ?
Ge1 Ce1 Pd1 0.0 13_565 13_565 ?
Pd1 Ce1 Pd1 81.659(5) 13_566 13_565 ?
Pd1 Ge1 Pd1 120.0 13_676 13_566 ?
Pd1 Ge1 Ge1 0.0 13_676 13_676 ?
Pd1 Ge1 Ge1 120.0 13_566 13_676 ?
Pd1 Ge1 Ge1 120.0 13_676 13_566 ?
Pd1 Ge1 Ge1 0.0 13_566 13_566 ?
Ge1 Ge1 Ge1 120.0 13_676 13_566 ?
Pd1 Ge1 Pd1 120.0 13_676 13_666 ?
Pd1 Ge1 Pd1 120.0 13_566 13_666 ?
Ge1 Ge1 Pd1 120.0 13_676 13_666 ?
Ge1 Ge1 Pd1 120.0 13_566 13_666 ?
Pd1 Ge1 Ge1 120.0 13_676 13_666 ?
Pd1 Ge1 Ge1 120.0 13_566 13_666 ?
Ge1 Ge1 Ge1 120.0 13_676 13_666 ?
Ge1 Ge1 Ge1 120.0 13_566 13_666 ?
Pd1 Ge1 Ge1 0.0 13_666 13_666 ?
Pd1 Ge1 Ce1 139.171(3) 13_676 . ?
Pd1 Ge1 Ce1 67.770(1) 13_566 . ?
Ge1 Ge1 Ce1 139.171(3) 13_676 . ?
Ge1 Ge1 Ce1 67.770(1) 13_566 . ?
Pd1 Ge1 Ce1 67.770(1) 13_666 . ?
Ge1 Ge1 Ce1 67.770(1) 13_666 . ?
Pd1 Ge1 Ce1 67.770(1) 13_676 1_666 ?
Pd1 Ge1 Ce1 139.171(2) 13_566 1_666 ?
Ge1 Ge1 Ce1 67.770(1) 13_676 1_666 ?
Ge1 Ge1 Ce1 139.171(2) 13_566 1_666 ?
Pd1 Ge1 Ce1 67.770(1) 13_666 1_666 ?
Ge1 Ge1 Ce1 67.770(1) 13_666 1_666 ?
Ce1 Ge1 Ce1 135.540(2) . 1_666 ?
Pd1 Ge1 Ce1 67.770(1) 13_676 1_566 ?
Pd1 Ge1 Ce1 67.770(1) 13_566 1_566 ?
Ge1 Ge1 Ce1 67.770(1) 13_676 1_566 ?
Ge1 Ge1 Ce1 67.770(1) 13_566 1_566 ?
Pd1 Ge1 Ce1 139.171(2) 13_666 1_566 ?
Ge1 Ge1 Ce1 139.171(2) 13_666 1_566 ?
Ce1 Ge1 Ce1 135.540(2) . 1_566 ?
Ce1 Ge1 Ce1 81.883(4) 1_666 1_566 ?
Pd1 Ge1 Ce1 67.770(1) 13_676 1_565 ?
Pd1 Ge1 Ce1 67.770(1) 13_566 1_565 ?
Ge1 Ge1 Ce1 67.770(1) 13_676 1_565 ?
Ge1 Ge1 Ce1 67.770(1) 13_566 1_565 ?
Pd1 Ge1 Ce1 139.171(2) 13_666 1_565 ?
Ge1 Ge1 Ce1 139.171(2) 13_666 1_565 ?
Ce1 Ge1 Ce1 81.883(4) . 1_565 ?
Ce1 Ge1 Ce1 135.540(2) 1_666 1_565 ?
Ce1 Ge1 Ce1 81.659(5) 1_566 1_565 ?
Pd1 Ge1 Ce1 139.171(3) 13_676 1_556 ?
Pd1 Ge1 Ce1 67.770(1) 13_566 1_556 ?
Ge1 Ge1 Ce1 139.171(3) 13_676 1_556 ?
Ge1 Ge1 Ce1 67.770(1) 13_566 1_556 ?
Pd1 Ge1 Ce1 67.770(1) 13_666 1_556 ?
Ge1 Ge1 Ce1 67.770(1) 13_666 1_556 ?
Ce1 Ge1 Ce1 81.659(5) . 1_556 ?
Ce1 Ge1 Ce1 81.883(4) 1_666 1_556 ?
Ce1 Ge1 Ce1 81.883(4) 1_566 1_556 ?
Ce1 Ge1 Ce1 135.540(2) 1_565 1_556 ?
Pd1 Ge1 Ce1 67.770(1) 13_676 1_665 ?
Pd1 Ge1 Ce1 139.171(2) 13_566 1_665 ?
Ge1 Ge1 Ce1 67.770(1) 13_676 1_665 ?
Ge1 Ge1 Ce1 139.171(2) 13_566 1_665 ?
Pd1 Ge1 Ce1 67.770(1) 13_666 1_665 ?
Ge1 Ge1 Ce1 67.770(1) 13_666 1_665 ?
Ce1 Ge1 Ce1 81.883(4) . 1_665 ?
Ce1 Ge1 Ce1 81.659(5) 1_666 1_665 ?
Ce1 Ge1 Ce1 135.540(2) 1_566 1_665 ?
Ce1 Ge1 Ce1 81.883(4) 1_565 1_665 ?
Ce1 Ge1 Ce1 135.540(2) 1_556 1_665 ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        31.09
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.502
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phase2
_database_code_depnum_ccdc_archive 'CCDC 1503945'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CePd0.21Ge1.79
_chemical_name_common            CePd0.21Ge1.79
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce Ge1.79 Pd0.21'
_chemical_formula_weight         292.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I41/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   4.2745(11)
_cell_length_b                   4.2745(11)
_cell_length_c                   14.499(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     264.93(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    763
_cell_measurement_theta_min      5.0
_cell_measurement_theta_max      33.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Metallic
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    38.087
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            763
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.97
_diffrn_reflns_theta_max         33.71
_reflns_number_total             167
_reflns_number_gt                156
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0844P)²+49.0721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         167
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.039

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.0000 0.7500 0.1250 0.01362(4) Uani 1 8 d S . .
Ge1 Ge 0.0000 0.2500 0.29146(3) 0.02448(9) Uani 0.921(4) 4 d SP . .
Pd1 Pd 0.0000 0.2500 0.29146(3) 0.02448(9) Uani 0.079(4) 4 d SP . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Pd1 3.2239(8) 27_465 ?
Ce1 Pd1 3.2239(8) 1_565 ?
Ce1 Ge1 3.2239(8) 27_465 ?
Ce1 Ge1 3.2239(8) 1_565 ?
Ce1 Pd1 3.2239(8) 27_565 ?
Ce1 Ge1 3.2239(8) . ?
Ce1 Ge1 3.2239(8) 27_565 ?
Ce1 Pd1 3.2562(8) 11_444 ?
Ce1 Pd1 3.2562(8) 25_565 ?
Ce1 Ge1 3.2562(8) 25_565 ?
Ce1 Ge1 3.2562(8) 11_444 ?
Ge1 Pd1 2.4224(11) 19_566 ?
Ge1 Ge1 2.4224(11) 19_566 ?
Ge1 Pd1 2.4523(6) 25_455 ?
Ge1 Ge1 2.4523(6) 25_455 ?
Ge1 Pd1 2.4523(6) 25 ?
Ge1 Ge1 2.4523(6) 25 ?
Ge1 Ce1 3.2239(8) 1_545 ?
Ge1 Ce1 3.2562(8) 25_565 ?
Ge1 Ce1 3.2562(8) 25_455 ?
Ge1 Ce1 3.2562(8) 25 ?
Ge1 Ce1 3.2562(8) 25_465 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd1 Ce1 Pd1 124.091(16) 27_465 1_565 ?
Pd1 Ce1 Ge1 0.000(9) 27_465 27_465 ?
Pd1 Ce1 Ge1 124.091(16) 1_565 27_465 ?
Pd1 Ce1 Ge1 124.091(16) 27_465 1_565 ?
Pd1 Ce1 Ge1 0.000(9) 1_565 1_565 ?
Ge1 Ce1 Ge1 124.091(16) 27_465 1_565 ?
Pd1 Ce1 Pd1 83.05(3) 27_465 27_565 ?
Pd1 Ce1 Pd1 124.091(16) 1_565 27_565 ?
Ge1 Ce1 Pd1 83.05(3) 27_465 27_565 ?
Ge1 Ce1 Pd1 124.091(16) 1_565 27_565 ?
Pd1 Ce1 Ge1 124.091(16) 27_465 . ?
Pd1 Ce1 Ge1 83.05(3) 1_565 . ?
Ge1 Ce1 Ge1 124.091(16) 27_465 . ?
Ge1 Ce1 Ge1 83.05(3) 1_565 . ?
Pd1 Ce1 Ge1 124.091(16) 27_565 . ?
Pd1 Ce1 Ge1 83.05(3) 27_465 27_565 ?
Pd1 Ce1 Ge1 124.091(16) 1_565 27_565 ?
Ge1 Ce1 Ge1 83.05(3) 27_465 27_565 ?
Ge1 Ce1 Ge1 124.091(16) 1_565 27_565 ?
Pd1 Ce1 Ge1 0.000(9) 27_565 27_565 ?
Ge1 Ce1 Ge1 124.091(16) . 27_565 ?
Pd1 Ce1 Pd1 44.470(6) 27_465 11_444 ?
Pd1 Ce1 Pd1 135.530(7) 1_565 11_444 ?
Ge1 Ce1 Pd1 44.470(6) 27_465 11_444 ?
Ge1 Ce1 Pd1 135.530(7) 1_565 11_444 ?
Pd1 Ce1 Pd1 99.012(17) 27_565 11_444 ?
Ge1 Ce1 Pd1 80.988(17) . 11_444 ?
Ge1 Ce1 Pd1 99.012(17) 27_565 11_444 ?
Pd1 Ce1 Pd1 135.530(6) 27_465 25_565 ?
Pd1 Ce1 Pd1 44.470(6) 1_565 25_565 ?
Ge1 Ce1 Pd1 135.530(6) 27_465 25_565 ?
Ge1 Ce1 Pd1 44.470(6) 1_565 25_565 ?
Pd1 Ce1 Pd1 80.988(17) 27_565 25_565 ?
Ge1 Ce1 Pd1 99.012(17) . 25_565 ?
Ge1 Ce1 Pd1 80.988(17) 27_565 25_565 ?
Pd1 Ce1 Pd1 180.000(12) 11_444 25_565 ?
Pd1 Ce1 Ge1 135.530(6) 27_465 25_565 ?
Pd1 Ce1 Ge1 44.470(6) 1_565 25_565 ?
Ge1 Ce1 Ge1 135.530(6) 27_465 25_565 ?
Ge1 Ce1 Ge1 44.470(6) 1_565 25_565 ?
Pd1 Ce1 Ge1 80.988(17) 27_565 25_565 ?
Ge1 Ce1 Ge1 99.012(17) . 25_565 ?
Ge1 Ce1 Ge1 80.988(17) 27_565 25_565 ?
Pd1 Ce1 Ge1 180.000(12) 11_444 25_565 ?
Pd1 Ce1 Ge1 0.000(12) 25_565 25_565 ?
Pd1 Ce1 Ge1 44.470(6) 27_465 11_444 ?
Pd1 Ce1 Ge1 135.530(7) 1_565 11_444 ?
Ge1 Ce1 Ge1 44.470(6) 27_465 11_444 ?
Ge1 Ce1 Ge1 135.530(7) 1_565 11_444 ?
Pd1 Ce1 Ge1 99.012(17) 27_565 11_444 ?
Ge1 Ce1 Ge1 80.988(17) . 11_444 ?
Ge1 Ce1 Ge1 99.012(17) 27_565 11_444 ?
Pd1 Ce1 Ge1 0.000(12) 11_444 11_444 ?
Pd1 Ce1 Ge1 180.0 25_565 11_444 ?
Ge1 Ce1 Ge1 180.0 25_565 11_444 ?
Pd1 Ge1 Ge1 0.0 19_566 19_566 ?
Pd1 Ge1 Pd1 119.362(19) 19_566 25_455 ?
Ge1 Ge1 Pd1 119.362(19) 19_566 25_455 ?
Pd1 Ge1 Ge1 119.362(19) 19_566 25_455 ?
Ge1 Ge1 Ge1 119.362(19) 19_566 25_455 ?
Pd1 Ge1 Ge1 0.000(15) 25_455 25_455 ?
Pd1 Ge1 Pd1 119.362(19) 19_566 25 ?
Ge1 Ge1 Pd1 119.362(19) 19_566 25 ?
Pd1 Ge1 Pd1 121.28(4) 25_455 25 ?
Ge1 Ge1 Pd1 121.28(4) 25_455 25 ?
Pd1 Ge1 Ge1 119.362(19) 19_566 25 ?
Ge1 Ge1 Ge1 119.362(19) 19_566 25 ?
Pd1 Ge1 Ge1 121.28(4) 25_455 25 ?
Ge1 Ge1 Ge1 121.28(4) 25_455 25 ?
Pd1 Ge1 Ge1 0.000(15) 25 25 ?
Pd1 Ge1 Ce1 138.476(13) 19_566 1_545 ?
Ge1 Ge1 Ce1 138.476(13) 19_566 1_545 ?
Pd1 Ge1 Ce1 68.463(17) 25_455 1_545 ?
Ge1 Ge1 Ce1 68.463(17) 25_455 1_545 ?
Pd1 Ge1 Ce1 68.463(17) 25 1_545 ?
Ge1 Ge1 Ce1 68.463(17) 25 1_545 ?
Pd1 Ge1 Ce1 138.476(13) 19_566 . ?
Ge1 Ge1 Ce1 138.476(13) 19_566 . ?
Pd1 Ge1 Ce1 68.463(17) 25_455 . ?
Ge1 Ge1 Ce1 68.463(17) 25_455 . ?
Pd1 Ge1 Ce1 68.463(17) 25 . ?
Ge1 Ge1 Ce1 68.463(17) 25 . ?
Ce1 Ge1 Ce1 83.05(3) 1_545 . ?
Pd1 Ge1 Ce1 68.162(11) 19_566 25_565 ?
Ge1 Ge1 Ce1 68.162(11) 19_566 25_565 ?
Pd1 Ge1 Ce1 138.976(4) 25_455 25_565 ?
Ge1 Ge1 Ce1 138.976(4) 25_455 25_565 ?
Pd1 Ge1 Ce1 67.067(15) 25 25_565 ?
Ge1 Ge1 Ce1 67.067(15) 25 25_565 ?
Ce1 Ge1 Ce1 135.530(6) 1_545 25_565 ?
Ce1 Ge1 Ce1 80.988(17) . 25_565 ?
Pd1 Ge1 Ce1 68.162(11) 19_566 25_455 ?
Ge1 Ge1 Ce1 68.162(11) 19_566 25_455 ?
Pd1 Ge1 Ce1 67.067(15) 25_455 25_455 ?
Ge1 Ge1 Ce1 67.067(15) 25_455 25_455 ?
Pd1 Ge1 Ce1 138.976(4) 25 25_455 ?
Ge1 Ge1 Ce1 138.976(4) 25 25_455 ?
Ce1 Ge1 Ce1 80.988(17) 1_545 25_455 ?
Ce1 Ge1 Ce1 135.530(6) . 25_455 ?
Ce1 Ge1 Ce1 136.32(2) 25_565 25_455 ?
Pd1 Ge1 Ce1 68.162(11) 19_566 25 ?
Ge1 Ge1 Ce1 68.162(11) 19_566 25 ?
Pd1 Ge1 Ce1 138.976(4) 25_455 25 ?
Ge1 Ge1 Ce1 138.976(4) 25_455 25 ?
Pd1 Ge1 Ce1 67.067(15) 25 25 ?
Ge1 Ge1 Ce1 67.067(15) 25 25 ?
Ce1 Ge1 Ce1 80.988(17) 1_545 25 ?
Ce1 Ge1 Ce1 135.530(6) . 25 ?
Ce1 Ge1 Ce1 82.047(7) 25_565 25 ?
Ce1 Ge1 Ce1 82.047(7) 25_455 25 ?
Pd1 Ge1 Ce1 68.162(11) 19_566 25_465 ?
Ge1 Ge1 Ce1 68.162(11) 19_566 25_465 ?
Pd1 Ge1 Ce1 67.067(15) 25_455 25_465 ?
Ge1 Ge1 Ce1 67.067(15) 25_455 25_465 ?
Pd1 Ge1 Ce1 138.976(4) 25 25_465 ?
Ge1 Ge1 Ce1 138.976(4) 25 25_465 ?
Ce1 Ge1 Ce1 135.530(6) 1_545 25_465 ?
Ce1 Ge1 Ce1 80.988(17) . 25_465 ?
Ce1 Ge1 Ce1 82.047(7) 25_565 25_465 ?
Ce1 Ge1 Ce1 82.047(7) 25_455 25_465 ?
Ce1 Ge1 Ce1 136.32(2) 25 25_465 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        33.71
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.759
_refine_diff_density_min         -3.585
_refine_diff_density_rms         0.824
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phase3
_database_code_depnum_ccdc_archive 'CCDC 1503946'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_phase3              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.905 Note
RESPONSE: poor quality of the crystal obtained from arc melter 
;
# Added during the CSD deposition process: Sunday 11 September 2016 07:11 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        CePd0.69Ge1.31
_chemical_name_common            CePd0.69Ge1.31
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce Ge1.31 Pd0.69'
_chemical_formula_weight         308.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   4.3131(6)
_cell_length_b                   4.3131(6)
_cell_length_c                   12.364(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     199.19(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    824
_cell_measurement_theta_min      5.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Rod
_exptl_crystal_colour            metallic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             395
_exptl_absorpt_coefficient_mu    35.810
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            824
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.46
_diffrn_reflns_theta_max         27.49
_reflns_number_total             124
_reflns_number_gt                37
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         124
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_restrained_S_all      0.720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.0000 0.0000 0.0000 0.0085(17) Uani 1 24 d S . .
Ce2 Ce 0.0000 0.0000 0.3334(3) 0.0081(10) Uani 1 12 d S . .
Pd3 Pd 0.3333 -0.3333 0.5000 0.013(3) Uani 0.42(6) 12 d SP . .
Ge3 Ge 0.3333 -0.3333 0.5000 0.013(3) Uani 0.58(6) 12 d SP . .
Pd4 Pd 0.3333 -0.3333 0.1669(3) 0.0088(16) Uani 0.29(4) 6 d SP . .
Ge4 Ge 0.3333 -0.3333 0.1669(3) 0.0088(16) Uani 0.71(4) 6 d SP . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ge4 3.234(2) 4_655 ?
Ce1 Ge4 3.234(2) 1_565 ?
Ce1 Pd4 3.234(2) 4_655 ?
Ce1 Pd4 3.234(2) 1_565 ?
Ce1 Ge4 3.234(2) 4 ?
Ce1 Pd4 3.234(2) 4 ?
Ce1 Pd4 3.234(2) . ?
Ce1 Ge4 3.234(2) 16_455 ?
Ce1 Ge4 3.234(2) 13_545 ?
Ce1 Pd4 3.234(2) 13_545 ?
Ce1 Pd4 3.234(2) 16_455 ?
Ce2 Ge3 3.232(2) 13_656 ?
Ce2 Ge3 3.232(2) 1_565 ?
Ce2 Pd3 3.232(2) 13_656 ?
Ce2 Pd3 3.232(2) 1_565 ?
Ce2 Ge3 3.232(2) 13_556 ?
Ce2 Pd3 3.232(2) . ?
Ce2 Pd3 3.232(2) 13_556 ?
Ce2 Ge3 3.232(2) 13_546 ?
Ce2 Pd3 3.232(2) 13_546 ?
Ce2 Ge3 3.232(2) 1_455 ?
Ce2 Pd3 3.232(2) 1_455 ?
Pd3 Ge3 2.4902(3) 13_656 ?
Pd3 Ge3 2.4902(3) 13_546 ?
Pd3 Pd3 2.4902(3) 13_656 ?
Pd3 Pd3 2.4902(3) 13_546 ?
Pd3 Ge3 2.4902(3) 13_646 ?
Pd3 Pd3 2.4902(3) 13_646 ?
Pd3 Ce2 3.232(2) 1_545 ?
Pd3 Ce2 3.232(2) 13_656 ?
Pd3 Ce2 3.232(2) 13_556 ?
Pd3 Ce2 3.232(2) 13_546 ?
Pd3 Ce2 3.232(2) 1_655 ?
Pd4 Ge4 2.4902(3) 4_655 ?
Pd4 Ge4 2.4902(3) 4_545 ?
Pd4 Pd4 2.4902(3) 4_655 ?
Pd4 Pd4 2.4902(3) 4_545 ?
Pd4 Ge4 2.4902(3) 4_645 ?
Pd4 Pd4 2.4902(3) 4_645 ?
Pd4 Ce2 3.231(4) 1_655 ?
Pd4 Ce2 3.231(4) 1_545 ?
Pd4 Ce1 3.234(2) 1_545 ?
Pd4 Ce1 3.234(2) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge4 Ce1 Ge4 45.29(4) 4_655 1_565 ?
Ge4 Ce1 Pd4 0.00(11) 4_655 4_655 ?
Ge4 Ce1 Pd4 45.29(4) 1_565 4_655 ?
Ge4 Ce1 Pd4 45.29(4) 4_655 1_565 ?
Ge4 Ce1 Pd4 0.00(11) 1_565 1_565 ?
Pd4 Ce1 Pd4 45.29(4) 4_655 1_565 ?
Ge4 Ce1 Ge4 83.65(8) 4_655 4 ?
Ge4 Ce1 Ge4 45.29(4) 1_565 4 ?
Pd4 Ce1 Ge4 83.65(8) 4_655 4 ?
Pd4 Ce1 Ge4 45.29(4) 1_565 4 ?
Ge4 Ce1 Pd4 83.65(8) 4_655 4 ?
Ge4 Ce1 Pd4 45.29(4) 1_565 4 ?
Pd4 Ce1 Pd4 83.65(8) 4_655 4 ?
Pd4 Ce1 Pd4 45.29(4) 1_565 4 ?
Ge4 Ce1 Pd4 0.00(11) 4 4 ?
Ge4 Ce1 Pd4 45.29(4) 4_655 . ?
Ge4 Ce1 Pd4 83.65(8) 1_565 . ?
Pd4 Ce1 Pd4 45.29(4) 4_655 . ?
Pd4 Ce1 Pd4 83.65(8) 1_565 . ?
Ge4 Ce1 Pd4 100.72(11) 4 . ?
Pd4 Ce1 Pd4 100.72(11) 4 . ?
Ge4 Ce1 Ge4 180.00(11) 4_655 16_455 ?
Ge4 Ce1 Ge4 134.71(4) 1_565 16_455 ?
Pd4 Ce1 Ge4 180.00(11) 4_655 16_455 ?
Pd4 Ce1 Ge4 134.71(4) 1_565 16_455 ?
Ge4 Ce1 Ge4 96.35(8) 4 16_455 ?
Pd4 Ce1 Ge4 96.35(8) 4 16_455 ?
Pd4 Ce1 Ge4 134.71(4) . 16_455 ?
Ge4 Ce1 Ge4 134.71(4) 4_655 13_545 ?
Ge4 Ce1 Ge4 180.00(11) 1_565 13_545 ?
Pd4 Ce1 Ge4 134.71(4) 4_655 13_545 ?
Pd4 Ce1 Ge4 180.00(11) 1_565 13_545 ?
Ge4 Ce1 Ge4 134.71(4) 4 13_545 ?
Pd4 Ce1 Ge4 134.71(4) 4 13_545 ?
Pd4 Ce1 Ge4 96.35(8) . 13_545 ?
Ge4 Ce1 Ge4 45.29(4) 16_455 13_545 ?
Ge4 Ce1 Pd4 134.71(4) 4_655 13_545 ?
Ge4 Ce1 Pd4 180.00(11) 1_565 13_545 ?
Pd4 Ce1 Pd4 134.71(4) 4_655 13_545 ?
Pd4 Ce1 Pd4 180.00(11) 1_565 13_545 ?
Ge4 Ce1 Pd4 134.71(4) 4 13_545 ?
Pd4 Ce1 Pd4 134.71(4) 4 13_545 ?
Pd4 Ce1 Pd4 96.35(8) . 13_545 ?
Ge4 Ce1 Pd4 45.29(4) 16_455 13_545 ?
Ge4 Ce1 Pd4 0.00(11) 13_545 13_545 ?
Ge4 Ce1 Pd4 180.00(11) 4_655 16_455 ?
Ge4 Ce1 Pd4 134.71(4) 1_565 16_455 ?
Pd4 Ce1 Pd4 180.00(11) 4_655 16_455 ?
Pd4 Ce1 Pd4 134.71(4) 1_565 16_455 ?
Ge4 Ce1 Pd4 96.35(8) 4 16_455 ?
Pd4 Ce1 Pd4 96.35(8) 4 16_455 ?
Pd4 Ce1 Pd4 134.71(4) . 16_455 ?
Ge4 Ce1 Pd4 0.00(11) 16_455 16_455 ?
Ge4 Ce1 Pd4 45.29(4) 13_545 16_455 ?
Pd4 Ce1 Pd4 45.29(4) 13_545 16_455 ?
Ge3 Ce2 Ge3 45.32(4) 13_656 1_565 ?
Ge3 Ce2 Pd3 0.0 13_656 13_656 ?
Ge3 Ce2 Pd3 45.32(4) 1_565 13_656 ?
Ge3 Ce2 Pd3 45.32(4) 13_656 1_565 ?
Ge3 Ce2 Pd3 0.0 1_565 1_565 ?
Pd3 Ce2 Pd3 45.32(4) 13_656 1_565 ?
Ge3 Ce2 Ge3 83.72(8) 13_656 13_556 ?
Ge3 Ce2 Ge3 45.32(4) 1_565 13_556 ?
Pd3 Ce2 Ge3 83.72(8) 13_656 13_556 ?
Pd3 Ce2 Ge3 45.32(4) 1_565 13_556 ?
Ge3 Ce2 Pd3 45.32(4) 13_656 . ?
Ge3 Ce2 Pd3 83.72(8) 1_565 . ?
Pd3 Ce2 Pd3 45.32(4) 13_656 . ?
Pd3 Ce2 Pd3 83.72(8) 1_565 . ?
Ge3 Ce2 Pd3 100.81(11) 13_556 . ?
Ge3 Ce2 Pd3 83.72(8) 13_656 13_556 ?
Ge3 Ce2 Pd3 45.32(4) 1_565 13_556 ?
Pd3 Ce2 Pd3 83.72(8) 13_656 13_556 ?
Pd3 Ce2 Pd3 45.32(4) 1_565 13_556 ?
Ge3 Ce2 Pd3 0.0 13_556 13_556 ?
Pd3 Ce2 Pd3 100.81(11) . 13_556 ?
Ge3 Ce2 Ge3 83.72(8) 13_656 13_546 ?
Ge3 Ce2 Ge3 100.81(11) 1_565 13_546 ?
Pd3 Ce2 Ge3 83.72(8) 13_656 13_546 ?
Pd3 Ce2 Ge3 100.81(11) 1_565 13_546 ?
Ge3 Ce2 Ge3 83.72(8) 13_556 13_546 ?
Pd3 Ce2 Ge3 45.32(4) . 13_546 ?
Pd3 Ce2 Ge3 83.72(8) 13_556 13_546 ?
Ge3 Ce2 Pd3 83.72(8) 13_656 13_546 ?
Ge3 Ce2 Pd3 100.81(11) 1_565 13_546 ?
Pd3 Ce2 Pd3 83.72(8) 13_656 13_546 ?
Pd3 Ce2 Pd3 100.81(11) 1_565 13_546 ?
Ge3 Ce2 Pd3 83.72(8) 13_556 13_546 ?
Pd3 Ce2 Pd3 45.32(4) . 13_546 ?
Pd3 Ce2 Pd3 83.72(8) 13_556 13_546 ?
Ge3 Ce2 Pd3 0.0 13_546 13_546 ?
Ge3 Ce2 Ge3 100.81(11) 13_656 1_455 ?
Ge3 Ce2 Ge3 83.72(8) 1_565 1_455 ?
Pd3 Ce2 Ge3 100.81(11) 13_656 1_455 ?
Pd3 Ce2 Ge3 83.72(8) 1_565 1_455 ?
Ge3 Ce2 Ge3 45.32(4) 13_556 1_455 ?
Pd3 Ce2 Ge3 83.72(8) . 1_455 ?
Pd3 Ce2 Ge3 45.32(4) 13_556 1_455 ?
Ge3 Ce2 Ge3 45.32(4) 13_546 1_455 ?
Pd3 Ce2 Ge3 45.32(4) 13_546 1_455 ?
Ge3 Ce2 Pd3 100.81(11) 13_656 1_455 ?
Ge3 Ce2 Pd3 83.72(8) 1_565 1_455 ?
Pd3 Ce2 Pd3 100.81(11) 13_656 1_455 ?
Pd3 Ce2 Pd3 83.72(8) 1_565 1_455 ?
Ge3 Ce2 Pd3 45.32(4) 13_556 1_455 ?
Pd3 Ce2 Pd3 83.72(8) . 1_455 ?
Pd3 Ce2 Pd3 45.32(4) 13_556 1_455 ?
Ge3 Ce2 Pd3 45.32(4) 13_546 1_455 ?
Pd3 Ce2 Pd3 45.32(4) 13_546 1_455 ?
Ge3 Ce2 Pd3 0.0 1_455 1_455 ?
Ge3 Pd3 Ge3 120.0 13_656 13_546 ?
Ge3 Pd3 Pd3 0.0 13_656 13_656 ?
Ge3 Pd3 Pd3 120.0 13_546 13_656 ?
Ge3 Pd3 Pd3 120.0 13_656 13_546 ?
Ge3 Pd3 Pd3 0.0 13_546 13_546 ?
Pd3 Pd3 Pd3 120.0 13_656 13_546 ?
Ge3 Pd3 Ge3 120.0 13_656 13_646 ?
Ge3 Pd3 Ge3 120.0 13_546 13_646 ?
Pd3 Pd3 Ge3 120.0 13_656 13_646 ?
Pd3 Pd3 Ge3 120.0 13_546 13_646 ?
Ge3 Pd3 Pd3 120.0 13_656 13_646 ?
Ge3 Pd3 Pd3 120.0 13_546 13_646 ?
Pd3 Pd3 Pd3 120.0 13_656 13_646 ?
Pd3 Pd3 Pd3 120.0 13_546 13_646 ?
Ge3 Pd3 Pd3 0.0 13_646 13_646 ?
Ge3 Pd3 Ce2 140.40(5) 13_656 1_545 ?
Ge3 Pd3 Ce2 67.339(18) 13_546 1_545 ?
Pd3 Pd3 Ce2 140.40(5) 13_656 1_545 ?
Pd3 Pd3 Ce2 67.339(18) 13_546 1_545 ?
Ge3 Pd3 Ce2 67.339(18) 13_646 1_545 ?
Pd3 Pd3 Ce2 67.339(18) 13_646 1_545 ?
Ge3 Pd3 Ce2 67.339(19) 13_656 13_656 ?
Ge3 Pd3 Ce2 140.40(5) 13_546 13_656 ?
Pd3 Pd3 Ce2 67.339(19) 13_656 13_656 ?
Pd3 Pd3 Ce2 140.40(5) 13_546 13_656 ?
Ge3 Pd3 Ce2 67.339(18) 13_646 13_656 ?
Pd3 Pd3 Ce2 67.339(18) 13_646 13_656 ?
Ce2 Pd3 Ce2 134.68(4) 1_545 13_656 ?
Ge3 Pd3 Ce2 67.339(18) 13_656 13_556 ?
Ge3 Pd3 Ce2 67.339(18) 13_546 13_556 ?
Pd3 Pd3 Ce2 67.339(18) 13_656 13_556 ?
Pd3 Pd3 Ce2 67.339(18) 13_546 13_556 ?
Ge3 Pd3 Ce2 140.40(5) 13_646 13_556 ?
Pd3 Pd3 Ce2 140.40(5) 13_646 13_556 ?
Ce2 Pd3 Ce2 134.68(4) 1_545 13_556 ?
Ce2 Pd3 Ce2 83.72(8) 13_656 13_556 ?
Ge3 Pd3 Ce2 67.339(18) 13_656 . ?
Ge3 Pd3 Ce2 67.339(18) 13_546 . ?
Pd3 Pd3 Ce2 67.339(18) 13_656 . ?
Pd3 Pd3 Ce2 67.339(18) 13_546 . ?
Ge3 Pd3 Ce2 140.40(5) 13_646 . ?
Pd3 Pd3 Ce2 140.40(5) 13_646 . ?
Ce2 Pd3 Ce2 83.72(8) 1_545 . ?
Ce2 Pd3 Ce2 134.68(4) 13_656 . ?
Ce2 Pd3 Ce2 79.19(11) 13_556 . ?
Ge3 Pd3 Ce2 140.40(5) 13_656 13_546 ?
Ge3 Pd3 Ce2 67.339(18) 13_546 13_546 ?
Pd3 Pd3 Ce2 140.40(5) 13_656 13_546 ?
Pd3 Pd3 Ce2 67.339(18) 13_546 13_546 ?
Ge3 Pd3 Ce2 67.339(18) 13_646 13_546 ?
Pd3 Pd3 Ce2 67.339(18) 13_646 13_546 ?
Ce2 Pd3 Ce2 79.19(11) 1_545 13_546 ?
Ce2 Pd3 Ce2 83.72(8) 13_656 13_546 ?
Ce2 Pd3 Ce2 83.72(8) 13_556 13_546 ?
Ce2 Pd3 Ce2 134.68(4) . 13_546 ?
Ge3 Pd3 Ce2 67.339(19) 13_656 1_655 ?
Ge3 Pd3 Ce2 140.40(5) 13_546 1_655 ?
Pd3 Pd3 Ce2 67.339(19) 13_656 1_655 ?
Pd3 Pd3 Ce2 140.40(5) 13_546 1_655 ?
Ge3 Pd3 Ce2 67.339(18) 13_646 1_655 ?
Pd3 Pd3 Ce2 67.339(18) 13_646 1_655 ?
Ce2 Pd3 Ce2 83.72(8) 1_545 1_655 ?
Ce2 Pd3 Ce2 79.19(11) 13_656 1_655 ?
Ce2 Pd3 Ce2 134.68(4) 13_556 1_655 ?
Ce2 Pd3 Ce2 83.72(8) . 1_655 ?
Ce2 Pd3 Ce2 134.68(4) 13_546 1_655 ?
Ge4 Pd4 Ge4 120.0 4_655 4_545 ?
Ge4 Pd4 Pd4 0.00(18) 4_655 4_655 ?
Ge4 Pd4 Pd4 120.0 4_545 4_655 ?
Ge4 Pd4 Pd4 120.0 4_655 4_545 ?
Ge4 Pd4 Pd4 0.00(18) 4_545 4_545 ?
Pd4 Pd4 Pd4 120.0 4_655 4_545 ?
Ge4 Pd4 Ge4 120.0 4_655 4_645 ?
Ge4 Pd4 Ge4 120.0 4_545 4_645 ?
Pd4 Pd4 Ge4 120.0 4_655 4_645 ?
Pd4 Pd4 Ge4 120.0 4_545 4_645 ?
Ge4 Pd4 Pd4 120.0 4_655 4_645 ?
Ge4 Pd4 Pd4 120.0 4_545 4_645 ?
Pd4 Pd4 Pd4 120.0 4_655 4_645 ?
Pd4 Pd4 Pd4 120.0 4_545 4_645 ?
Ge4 Pd4 Pd4 0.00(18) 4_645 4_645 ?
Ge4 Pd4 Ce2 67.34(3) 4_655 . ?
Ge4 Pd4 Ce2 67.34(3) 4_545 . ?
Pd4 Pd4 Ce2 67.34(3) 4_655 . ?
Pd4 Pd4 Ce2 67.34(3) 4_545 . ?
Ge4 Pd4 Ce2 140.41(8) 4_645 . ?
Pd4 Pd4 Ce2 140.41(8) 4_645 . ?
Ge4 Pd4 Ce2 67.34(3) 4_655 1_655 ?
Ge4 Pd4 Ce2 140.41(8) 4_545 1_655 ?
Pd4 Pd4 Ce2 67.34(3) 4_655 1_655 ?
Pd4 Pd4 Ce2 140.41(8) 4_545 1_655 ?
Ge4 Pd4 Ce2 67.34(3) 4_645 1_655 ?
Pd4 Pd4 Ce2 67.34(3) 4_645 1_655 ?
Ce2 Pd4 Ce2 83.74(12) . 1_655 ?
Ge4 Pd4 Ce2 140.41(8) 4_655 1_545 ?
Ge4 Pd4 Ce2 67.34(3) 4_545 1_545 ?
Pd4 Pd4 Ce2 140.41(8) 4_655 1_545 ?
Pd4 Pd4 Ce2 67.34(3) 4_545 1_545 ?
Ge4 Pd4 Ce2 67.34(3) 4_645 1_545 ?
Pd4 Pd4 Ce2 67.34(3) 4_645 1_545 ?
Ce2 Pd4 Ce2 83.74(12) . 1_545 ?
Ce2 Pd4 Ce2 83.74(12) 1_655 1_545 ?
Ge4 Pd4 Ce1 140.36(5) 4_655 1_545 ?
Ge4 Pd4 Ce1 67.355(19) 4_545 1_545 ?
Pd4 Pd4 Ce1 140.36(5) 4_655 1_545 ?
Pd4 Pd4 Ce1 67.355(19) 4_545 1_545 ?
Ge4 Pd4 Ce1 67.355(18) 4_645 1_545 ?
Pd4 Pd4 Ce1 67.355(18) 4_645 1_545 ?
Ce2 Pd4 Ce1 134.690(19) . 1_545 ?
Ce2 Pd4 Ce1 134.690(19) 1_655 1_545 ?
Ce2 Pd4 Ce1 79.23(5) 1_545 1_545 ?
Ge4 Pd4 Ce1 67.355(18) 4_655 . ?
Ge4 Pd4 Ce1 67.355(18) 4_545 . ?
Pd4 Pd4 Ce1 67.355(18) 4_655 . ?
Pd4 Pd4 Ce1 67.355(18) 4_545 . ?
Ge4 Pd4 Ce1 140.36(5) 4_645 . ?
Pd4 Pd4 Ce1 140.36(5) 4_645 . ?
Ce2 Pd4 Ce1 79.23(5) . . ?
Ce2 Pd4 Ce1 134.690(19) 1_655 . ?
Ce2 Pd4 Ce1 134.690(19) 1_545 . ?
Ce1 Pd4 Ce1 83.65(8) 1_545 . ?
Ge4 Pd4 Ce1 67.355(18) 4_655 1_655 ?
Ge4 Pd4 Ce1 140.36(5) 4_545 1_655 ?
Pd4 Pd4 Ce1 67.355(18) 4_655 1_655 ?
Pd4 Pd4 Ce1 140.36(5) 4_545 1_655 ?
Ge4 Pd4 Ce1 67.355(18) 4_645 1_655 ?
Pd4 Pd4 Ce1 67.355(18) 4_645 1_655 ?
Ce2 Pd4 Ce1 134.690(19) . 1_655 ?
Ce2 Pd4 Ce1 79.23(5) 1_655 1_655 ?
Ce2 Pd4 Ce1 134.690(19) 1_545 1_655 ?
Ce1 Pd4 Ce1 83.65(8) 1_545 1_655 ?
Ce1 Pd4 Ce1 83.65(8) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.441

_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       ', Magnetic properties'
