# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_ce2ptge3
_database_code_depnum_ccdc_archive 'CCDC 1562442'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            Ce2PtGe3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce2 Ge3.09 Pt0.91'
_chemical_formula_weight         681.77

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.5157(17)
_cell_length_b                   14.750(3)
_cell_length_c                   4.2511(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     533.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6544
_cell_measurement_theta_min      5.5
_cell_measurement_theta_max      45.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            metallic
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    8.481
_exptl_crystal_F_000             1143
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    57.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6544
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.530
_diffrn_reflns_theta_max         45.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             1133
_reflns_number_gt                295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²] 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-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1133
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CE1 Ce 0.000000 0.62505(3) 0.7506(2) 0.00621(12) Uani 1 2 d S T P . .
PT2 Pt 0.250000 0.04207(4) 0.250000 0.0100(2) Uani 0.220(4) 2 d S T P . .
GE2 Ge 0.250000 0.04207(4) 0.250000 0.0100(2) Uani 0.780(4) 2 d S T P . .
PT3 Pt 0.250000 0.20872(4) 0.250000 0.0094(2) Uani 0.234(4) 2 d S T P . .
GE3 Ge 0.250000 0.20872(4) 0.250000 0.0094(2) Uani 0.766(4) 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 GE2 3.2460(8) 10_567 ?
CE1 PT2 3.2460(8) 10_567 ?
CE1 GE2 3.2460(8) 5_456 ?
CE1 PT2 3.2460(8) 5_456 ?
CE1 GE3 3.2471(7) 6 ?
CE1 PT3 3.2471(7) 6 ?
CE1 GE3 3.2471(7) 9_566 ?
CE1 PT3 3.2471(7) 9_566 ?
CE1 GE2 3.2496(8) 5_455 ?
CE1 PT2 3.2496(8) 5_455 ?
CE1 PT2 3.2496(8) 10_566 ?
CE1 GE2 3.2496(8) 10_566 ?
PT2 PT3 2.4580(9) . ?
PT2 GE2 2.4614(7) 6_544 ?
PT2 PT2 2.4614(7) 6_544 ?
PT2 GE2 2.4614(7) 6_545 ?
PT2 PT2 2.4614(7) 6_545 ?
PT2 CE1 3.2460(8) 5_544 ?
PT2 CE1 3.2460(8) 10_557 ?
PT2 CE1 3.2496(8) 5_545 ?
PT2 CE1 3.2496(8) 10_556 ?
PT2 CE1 3.2571(7) 2_554 ?
PT2 CE1 3.2571(7) 13_556 ?
PT3 GE3 2.4497(7) 13_556 ?
PT3 PT3 2.4497(7) 13_556 ?
PT3 GE3 2.4497(7) 13 ?
PT3 PT3 2.4497(7) 13 ?
PT3 CE1 3.2471(7) 6_554 ?
PT3 CE1 3.2471(7) 9_566 ?
PT3 CE1 3.2499(8) 10_557 ?
PT3 CE1 3.2499(8) 5_544 ?
PT3 CE1 3.2534(8) 10_556 ?
PT3 CE1 3.2534(8) 5_545 ?

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
GE2 CE1 PT2 0.0 10_567 10_567 ?
GE2 CE1 GE2 81.97(2) 10_567 5_456 ?
PT2 CE1 GE2 81.97(2) 10_567 5_456 ?
GE2 CE1 PT2 82.0 10_567 5_456 ?
PT2 CE1 PT2 81.97(2) 10_567 5_456 ?
GE2 CE1 PT2 0.0 5_456 5_456 ?
GE2 CE1 GE3 81.676(18) 10_567 6 ?
PT2 CE1 GE3 81.676(18) 10_567 6 ?
GE2 CE1 GE3 135.66(3) 5_456 6 ?
PT2 CE1 GE3 135.66(3) 5_456 6 ?
GE2 CE1 PT3 81.676(18) 10_567 6 ?
PT2 CE1 PT3 81.676(18) 10_567 6 ?
GE2 CE1 PT3 135.66(3) 5_456 6 ?
PT2 CE1 PT3 135.66(3) 5_456 6 ?
GE3 CE1 PT3 0.0 6 6 ?
GE2 CE1 GE3 135.66(3) 10_567 9_566 ?
PT2 CE1 GE3 135.66(3) 10_567 9_566 ?
GE2 CE1 GE3 81.676(18) 5_456 9_566 ?
PT2 CE1 GE3 81.676(18) 5_456 9_566 ?
GE3 CE1 GE3 81.94(2) 6 9_566 ?
PT3 CE1 GE3 81.94(2) 6 9_566 ?
GE2 CE1 PT3 135.66(3) 10_567 9_566 ?
PT2 CE1 PT3 135.66(3) 10_567 9_566 ?
GE2 CE1 PT3 81.676(18) 5_456 9_566 ?
PT2 CE1 PT3 81.676(18) 5_456 9_566 ?
GE3 CE1 PT3 81.9 6 9_566 ?
PT3 CE1 PT3 81.94(2) 6 9_566 ?
GE3 CE1 PT3 0.0 9_566 9_566 ?
GE2 CE1 GE2 135.72(3) 10_567 5_455 ?
PT2 CE1 GE2 135.72(3) 10_567 5_455 ?
GE2 CE1 GE2 81.758(17) 5_456 5_455 ?
PT2 CE1 GE2 81.758(17) 5_456 5_455 ?
GE3 CE1 GE2 135.51(3) 6 5_455 ?
PT3 CE1 GE2 135.51(3) 6 5_455 ?
GE3 CE1 GE2 81.622(18) 9_566 5_455 ?
PT3 CE1 GE2 81.622(18) 9_566 5_455 ?
GE2 CE1 PT2 135.7 10_567 5_455 ?
PT2 CE1 PT2 135.72(3) 10_567 5_455 ?
GE2 CE1 PT2 81.8 5_456 5_455 ?
PT2 CE1 PT2 81.758(17) 5_456 5_455 ?
GE3 CE1 PT2 135.51(3) 6 5_455 ?
PT3 CE1 PT2 135.51(3) 6 5_455 ?
GE3 CE1 PT2 81.622(18) 9_566 5_455 ?
PT3 CE1 PT2 81.622(18) 9_566 5_455 ?
GE2 CE1 PT2 0.0 5_455 5_455 ?
GE2 CE1 PT2 81.8 10_567 10_566 ?
PT2 CE1 PT2 81.758(17) 10_567 10_566 ?
GE2 CE1 PT2 135.7 5_456 10_566 ?
PT2 CE1 PT2 135.72(3) 5_456 10_566 ?
GE3 CE1 PT2 81.622(18) 6 10_566 ?
PT3 CE1 PT2 81.622(18) 6 10_566 ?
GE3 CE1 PT2 135.51(3) 9_566 10_566 ?
PT3 CE1 PT2 135.51(3) 9_566 10_566 ?
GE2 CE1 PT2 81.9 5_455 10_566 ?
PT2 CE1 PT2 81.86(3) 5_455 10_566 ?
GE2 CE1 GE2 81.758(17) 10_567 10_566 ?
PT2 CE1 GE2 81.758(17) 10_567 10_566 ?
GE2 CE1 GE2 135.72(3) 5_456 10_566 ?
PT2 CE1 GE2 135.72(3) 5_456 10_566 ?
GE3 CE1 GE2 81.622(18) 6 10_566 ?
PT3 CE1 GE2 81.622(18) 6 10_566 ?
GE3 CE1 GE2 135.51(3) 9_566 10_566 ?
PT3 CE1 GE2 135.51(3) 9_566 10_566 ?
GE2 CE1 GE2 81.86(3) 5_455 10_566 ?
PT2 CE1 GE2 81.86(3) 5_455 10_566 ?
PT2 CE1 GE2 0.000(19) 10_566 10_566 ?
PT3 PT2 GE2 120.28(2) . 6_544 ?
PT3 PT2 PT2 120.28(2) . 6_544 ?
GE2 PT2 PT2 0.0 6_544 6_544 ?
PT3 PT2 GE2 120.28(2) . 6_545 ?
GE2 PT2 GE2 119.44(5) 6_544 6_545 ?
PT2 PT2 GE2 119.44(5) 6_544 6_545 ?
PT3 PT2 PT2 120.28(2) . 6_545 ?
GE2 PT2 PT2 119.4 6_544 6_545 ?
PT2 PT2 PT2 119.44(5) 6_544 6_545 ?
GE2 PT2 PT2 0.0 6_545 6_545 ?
PT3 PT2 CE1 67.849(14) . 5_544 ?
GE2 PT2 CE1 67.999(19) 6_544 5_544 ?
PT2 PT2 CE1 67.999(19) 6_544 5_544 ?
GE2 PT2 CE1 139.014(12) 6_545 5_544 ?
PT2 PT2 CE1 139.014(12) 6_545 5_544 ?
PT3 PT2 CE1 67.849(14) . 10_557 ?
GE2 PT2 CE1 139.014(12) 6_544 10_557 ?
PT2 PT2 CE1 139.014(12) 6_544 10_557 ?
GE2 PT2 CE1 67.999(19) 6_545 10_557 ?
PT2 PT2 CE1 67.999(19) 6_545 10_557 ?
CE1 PT2 CE1 135.70(3) 5_544 10_557 ?
PT3 PT2 CE1 67.875(14) . 5_545 ?
GE2 PT2 CE1 139.068(12) 6_544 5_545 ?
PT2 PT2 CE1 139.068(12) 6_544 5_545 ?
GE2 PT2 CE1 67.935(19) 6_545 5_545 ?
PT2 PT2 CE1 67.935(19) 6_545 5_545 ?
CE1 PT2 CE1 81.757(17) 5_544 5_545 ?
CE1 PT2 CE1 81.915(17) 10_557 5_545 ?
PT3 PT2 CE1 67.875(14) . 10_556 ?
GE2 PT2 CE1 67.935(19) 6_544 10_556 ?
PT2 PT2 CE1 67.935(19) 6_544 10_556 ?
GE2 PT2 CE1 139.068(12) 6_545 10_556 ?
PT2 PT2 CE1 139.068(12) 6_545 10_556 ?
CE1 PT2 CE1 81.915(17) 5_544 10_556 ?
CE1 PT2 CE1 81.757(17) 10_557 10_556 ?
CE1 PT2 CE1 135.75(3) 5_545 10_556 ?
PT3 PT2 CE1 139.185(11) . 2_554 ?
GE2 PT2 CE1 67.61(3) 6_544 2_554 ?
PT2 PT2 CE1 67.61(3) 6_544 2_554 ?
GE2 PT2 CE1 67.52(3) 6_545 2_554 ?
PT2 PT2 CE1 67.52(3) 6_545 2_554 ?
CE1 PT2 CE1 135.61(3) 5_544 2_554 ?
CE1 PT2 CE1 81.73(2) 10_557 2_554 ?
CE1 PT2 CE1 135.46(3) 5_545 2_554 ?
CE1 PT2 CE1 81.80(2) 10_556 2_554 ?
PT3 PT2 CE1 139.185(12) . 13_556 ?
GE2 PT2 CE1 67.52(3) 6_544 13_556 ?
PT2 PT2 CE1 67.52(3) 6_544 13_556 ?
GE2 PT2 CE1 67.61(3) 6_545 13_556 ?
PT2 PT2 CE1 67.61(3) 6_545 13_556 ?
CE1 PT2 CE1 81.73(2) 5_544 13_556 ?
CE1 PT2 CE1 135.61(3) 10_557 13_556 ?
CE1 PT2 CE1 81.80(2) 5_545 13_556 ?
CE1 PT2 CE1 135.46(3) 10_556 13_556 ?
CE1 PT2 CE1 81.63(2) 2_554 13_556 ?
GE3 PT3 PT3 0.0 13_556 13_556 ?
GE3 PT3 GE3 120.38(5) 13_556 13 ?
PT3 PT3 GE3 120.38(5) 13_556 13 ?
GE3 PT3 PT3 120.4 13_556 13 ?
PT3 PT3 PT3 120.38(5) 13_556 13 ?
GE3 PT3 PT3 0.0 13 13 ?
GE3 PT3 PT2 119.81(2) 13_556 . ?
PT3 PT3 PT2 119.81(2) 13_556 . ?
GE3 PT3 PT2 119.81(2) 13 . ?
PT3 PT3 PT2 119.81(2) 13 . ?
GE3 PT3 CE1 67.91(3) 13_556 6_554 ?
PT3 PT3 CE1 67.91(3) 13_556 6_554 ?
GE3 PT3 CE1 68.00(3) 13 6_554 ?
PT3 PT3 CE1 68.00(3) 13 6_554 ?
PT2 PT3 CE1 139.031(12) . 6_554 ?
GE3 PT3 CE1 68.00(3) 13_556 9_566 ?
PT3 PT3 CE1 68.00(3) 13_556 9_566 ?
GE3 PT3 CE1 67.91(3) 13 9_566 ?
PT3 PT3 CE1 67.91(3) 13 9_566 ?
PT2 PT3 CE1 139.031(12) . 9_566 ?
CE1 PT3 CE1 81.94(2) 6_554 9_566 ?
GE3 PT3 CE1 67.789(19) 13_556 10_557 ?
PT3 PT3 CE1 67.789(19) 13_556 10_557 ?
GE3 PT3 CE1 139.073(12) 13 10_557 ?
PT3 PT3 CE1 139.073(12) 13 10_557 ?
PT2 PT3 CE1 67.683(14) . 10_557 ?
CE1 PT3 CE1 135.698(13) 6_554 10_557 ?
CE1 PT3 CE1 81.823(18) 9_566 10_557 ?
GE3 PT3 CE1 139.073(12) 13_556 5_544 ?
PT3 PT3 CE1 139.073(12) 13_556 5_544 ?
GE3 PT3 CE1 67.789(19) 13 5_544 ?
PT3 PT3 CE1 67.789(19) 13 5_544 ?
PT2 PT3 CE1 67.683(14) . 5_544 ?
CE1 PT3 CE1 81.823(18) 6_554 5_544 ?
CE1 PT3 CE1 135.698(13) 9_566 5_544 ?
CE1 PT3 CE1 135.37(3) 10_557 5_544 ?
GE3 PT3 CE1 139.128(13) 13_556 10_556 ?
PT3 PT3 CE1 139.128(13) 13_556 10_556 ?
GE3 PT3 CE1 67.725(19) 13 10_556 ?
PT3 PT3 CE1 67.725(19) 13 10_556 ?
PT2 PT3 CE1 67.709(14) . 10_556 ?
CE1 PT3 CE1 135.724(13) 6_554 10_556 ?
CE1 PT3 CE1 81.768(18) 9_566 10_556 ?
CE1 PT3 CE1 81.640(17) 10_557 10_556 ?
CE1 PT3 CE1 81.797(17) 5_544 10_556 ?
GE3 PT3 CE1 67.725(19) 13_556 5_545 ?
PT3 PT3 CE1 67.725(19) 13_556 5_545 ?
GE3 PT3 CE1 139.128(13) 13 5_545 ?
PT3 PT3 CE1 139.128(13) 13 5_545 ?
PT2 PT3 CE1 67.709(14) . 5_545 ?
CE1 PT3 CE1 81.768(19) 6_554 5_545 ?
CE1 PT3 CE1 135.724(13) 9_566 5_545 ?
CE1 PT3 CE1 81.797(17) 10_557 5_545 ?
CE1 PT3 CE1 81.640(17) 5_544 5_545 ?
CE1 PT3 CE1 135.42(3) 10_556 5_545 ?

_refine_diff_density_max         2.863
_refine_diff_density_min         -3.723
_refine_diff_density_rms         0.537



