# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

 
data_EuSnP-p3
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Eu P Sn' 
_chemical_formula_weight          301.62

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6537   1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Eu'  'Eu'  -0.1578   3.6682
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            129
_space_group_name_H-M_alt         'P 4/n m m'
_space_group_name_Hall            '-P 4a 2a'
 
_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+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, y+1/2, -z'
 'x+1/2, -y, -z'
 'y+1/2, x+1/2, -z'
 '-y, -x, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'
 'x, -y-1/2, z'
 '-x-1/2, y, z'
 '-y-1/2, -x-1/2, z'
 'y, x, z'
 
_cell_length_a                    4.1239(6)
_cell_length_b                    4.1239(6)
_cell_length_c                    8.4590(17)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      143.86(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     302 
_cell_measurement_theta_min       4.820 
_cell_measurement_theta_max       37.798 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             Metallic 
_exptl_crystal_density_meas       None 
_exptl_crystal_density_method     'Not measured'                
_exptl_crystal_density_diffrn     6.963          
_exptl_crystal_F_000              256
_exptl_transmission_factor_min    0.3457                                             
_exptl_transmission_factor_max    0.7434                                            
_exptl_crystal_size_max           0.025 
_exptl_crystal_size_mid           0.020 
_exptl_crystal_size_min           0.015 
_exptl_absorpt_coefficient_mu     8.250
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    None 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'None' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.4335
_diffrn_radiation_type            synchrotron
_diffrn_source                    ?                       
_diffrn_measurement_device_type   "synchrotron x-ray CCD"
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ?  
_diffrn_reflns_number             302
_diffrn_reflns_av_unetI/netI      0.0293
_diffrn_reflns_av_R_equivalents   0.0789
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        2
_diffrn_reflns_limit_k_min        -4
_diffrn_reflns_limit_k_max        3
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          4.820
_diffrn_reflns_theta_max          37.798
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.287
_diffrn_measured_fraction_theta_full  0.515
_diffrn_reflns_Laue_measured_fraction_max    0.287
_diffrn_reflns_Laue_measured_fraction_full   0.515
_diffrn_reflns_point_group_measured_fraction_max   0.287
_diffrn_reflns_point_group_measured_fraction_full  0.515
_reflns_number_total              77
_reflns_number_gt                 77
_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        'GSE_ADA/RSV' 
_computing_cell_refinement        'GSE_ADA/RSV' 
_computing_data_reduction         'GSE_ADA/RSV' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'GSE_ADA/RSV' 
_computing_publication_material   'GSE_ADA/RSV' 
 
_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)+(0.0289P)²+2.5984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        None
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          77
_refine_ls_number_parameters      10
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0264
_refine_ls_R_factor_gt            0.0264
_refine_ls_wR_factor_ref          0.0699
_refine_ls_wR_factor_gt           0.0699
_refine_ls_goodness_of_fit_ref    1.348
_refine_ls_restrained_S_all       1.348
_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_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
Eu1 Eu 0.2500 0.2500 0.67362(14) 0.0106(6) Uani 1 8 d S T P . .
Sn2 Sn 0.2500 0.2500 0.05160(19) 0.0178(7) Uani 1 8 d S T P . .
P3 P 0.2500 0.2500 0.3395(6) 0.010(2) Uani 1 8 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
Eu1 P3 2.826(5) . ?
Eu1 P3 2.9182(5) 9_556 ?
Eu1 P3 2.9182(5) 9_666 ?
Eu1 P3 2.9182(5) 9_566 ?
Eu1 P3 2.9182(5) 9_656 ?
Eu1 Sn2 3.1973(19) 1_556 ?
Eu1 Sn2 3.7291(14) 9_666 ?
Eu1 Sn2 3.7291(14) 9_566 ?
Eu1 Sn2 3.7291(14) 9_656 ?
Eu1 Sn2 3.7291(14) 9_556 ?
Eu1 Eu1 4.1239(6) 1_455 ?
Eu1 Eu1 4.1239(6) 1_655 ?
Sn2 P3 2.436(6) . ?
Sn2 Sn2 3.0439(10) 9 ?
Sn2 Sn2 3.0439(10) 9_665 ?
Sn2 Sn2 3.0439(10) 9_565 ?
Sn2 Sn2 3.0439(10) 9_655 ?
Sn2 Eu1 3.1973(19) 1_554 ?
Sn2 Eu1 3.7291(14) 9_666 ?
Sn2 Eu1 3.7291(14) 9_656 ?
Sn2 Eu1 3.7291(14) 9_566 ?
Sn2 Eu1 3.7291(14) 9_556 ?
P3 Eu1 2.9182(5) 9_556 ?
P3 Eu1 2.9182(5) 9_666 ?
P3 Eu1 2.9182(5) 9_656 ?
P3 Eu1 2.9182(5) 9_566 ?
 
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
P3 Eu1 P3 87.82(11) . 9_556 ?
P3 Eu1 P3 87.82(11) . 9_666 ?
P3 Eu1 P3 175.6(2) 9_556 9_666 ?
P3 Eu1 P3 87.82(11) . 9_566 ?
P3 Eu1 P3 89.917(9) 9_556 9_566 ?
P3 Eu1 P3 89.917(9) 9_666 9_566 ?
P3 Eu1 P3 87.82(11) . 9_656 ?
P3 Eu1 P3 89.917(9) 9_556 9_656 ?
P3 Eu1 P3 89.917(9) 9_666 9_656 ?
P3 Eu1 P3 175.6(2) 9_566 9_656 ?
P3 Eu1 Sn2 180.0 . 1_556 ?
P3 Eu1 Sn2 92.18(11) 9_556 1_556 ?
P3 Eu1 Sn2 92.18(11) 9_666 1_556 ?
P3 Eu1 Sn2 92.18(11) 9_566 1_556 ?
P3 Eu1 Sn2 92.18(11) 9_656 1_556 ?
P3 Eu1 Sn2 128.56(3) . 9_666 ?
P3 Eu1 Sn2 143.62(12) 9_556 9_666 ?
P3 Eu1 Sn2 40.74(11) 9_666 9_666 ?
P3 Eu1 Sn2 91.36(7) 9_566 9_666 ?
P3 Eu1 Sn2 91.36(7) 9_656 9_666 ?
Sn2 Eu1 Sn2 51.44(3) 1_556 9_666 ?
P3 Eu1 Sn2 128.56(3) . 9_566 ?
P3 Eu1 Sn2 91.36(7) 9_556 9_566 ?
P3 Eu1 Sn2 91.36(7) 9_666 9_566 ?
P3 Eu1 Sn2 40.74(11) 9_566 9_566 ?
P3 Eu1 Sn2 143.62(12) 9_656 9_566 ?
Sn2 Eu1 Sn2 51.44(3) 1_556 9_566 ?
Sn2 Eu1 Sn2 67.14(3) 9_666 9_566 ?
P3 Eu1 Sn2 128.56(3) . 9_656 ?
P3 Eu1 Sn2 91.36(7) 9_556 9_656 ?
P3 Eu1 Sn2 91.36(7) 9_666 9_656 ?
P3 Eu1 Sn2 143.62(12) 9_566 9_656 ?
P3 Eu1 Sn2 40.74(11) 9_656 9_656 ?
Sn2 Eu1 Sn2 51.44(3) 1_556 9_656 ?
Sn2 Eu1 Sn2 67.14(3) 9_666 9_656 ?
Sn2 Eu1 Sn2 102.88(5) 9_566 9_656 ?
P3 Eu1 Sn2 128.56(3) . 9_556 ?
P3 Eu1 Sn2 40.74(11) 9_556 9_556 ?
P3 Eu1 Sn2 143.62(12) 9_666 9_556 ?
P3 Eu1 Sn2 91.36(7) 9_566 9_556 ?
P3 Eu1 Sn2 91.36(7) 9_656 9_556 ?
Sn2 Eu1 Sn2 51.44(3) 1_556 9_556 ?
Sn2 Eu1 Sn2 102.88(5) 9_666 9_556 ?
Sn2 Eu1 Sn2 67.14(3) 9_566 9_556 ?
Sn2 Eu1 Sn2 67.14(3) 9_656 9_556 ?
P3 Eu1 Eu1 90.0 . 1_455 ?
P3 Eu1 Eu1 45.042(4) 9_556 1_455 ?
P3 Eu1 Eu1 134.958(4) 9_666 1_455 ?
P3 Eu1 Eu1 45.042(5) 9_566 1_455 ?
P3 Eu1 Eu1 134.958(4) 9_656 1_455 ?
Sn2 Eu1 Eu1 90.0 1_556 1_455 ?
Sn2 Eu1 Eu1 123.569(14) 9_666 1_455 ?
Sn2 Eu1 Eu1 56.431(14) 9_566 1_455 ?
Sn2 Eu1 Eu1 123.569(14) 9_656 1_455 ?
Sn2 Eu1 Eu1 56.431(14) 9_556 1_455 ?
P3 Eu1 Eu1 90.0 . 1_655 ?
P3 Eu1 Eu1 134.958(4) 9_556 1_655 ?
P3 Eu1 Eu1 45.042(4) 9_666 1_655 ?
P3 Eu1 Eu1 134.958(5) 9_566 1_655 ?
P3 Eu1 Eu1 45.042(5) 9_656 1_655 ?
Sn2 Eu1 Eu1 90.0 1_556 1_655 ?
Sn2 Eu1 Eu1 56.431(14) 9_666 1_655 ?
Sn2 Eu1 Eu1 123.569(14) 9_566 1_655 ?
Sn2 Eu1 Eu1 56.431(14) 9_656 1_655 ?
Sn2 Eu1 Eu1 123.569(14) 9_556 1_655 ?
Eu1 Eu1 Eu1 180.0 1_455 1_655 ?
P3 Sn2 Sn2 106.67(6) . 9 ?
P3 Sn2 Sn2 106.67(6) . 9_665 ?
Sn2 Sn2 Sn2 146.67(12) 9 9_665 ?
P3 Sn2 Sn2 106.67(6) . 9_565 ?
Sn2 Sn2 Sn2 85.28(3) 9 9_565 ?
Sn2 Sn2 Sn2 85.28(3) 9_665 9_565 ?
P3 Sn2 Sn2 106.67(6) . 9_655 ?
Sn2 Sn2 Sn2 85.28(3) 9 9_655 ?
Sn2 Sn2 Sn2 85.28(3) 9_665 9_655 ?
Sn2 Sn2 Sn2 146.67(12) 9_565 9_655 ?
P3 Sn2 Eu1 180.0 . 1_554 ?
Sn2 Sn2 Eu1 73.33(6) 9 1_554 ?
Sn2 Sn2 Eu1 73.33(6) 9_665 1_554 ?
Sn2 Sn2 Eu1 73.33(6) 9_565 1_554 ?
Sn2 Sn2 Eu1 73.33(6) 9_655 1_554 ?
P3 Sn2 Eu1 51.44(3) . 9_666 ?
Sn2 Sn2 Eu1 158.11(8) 9 9_666 ?
Sn2 Sn2 Eu1 55.22(4) 9_665 9_666 ?
Sn2 Sn2 Eu1 100.30(3) 9_565 9_666 ?
Sn2 Sn2 Eu1 100.30(3) 9_655 9_666 ?
Eu1 Sn2 Eu1 128.56(3) 1_554 9_666 ?
P3 Sn2 Eu1 51.44(3) . 9_656 ?
Sn2 Sn2 Eu1 100.30(3) 9 9_656 ?
Sn2 Sn2 Eu1 100.30(3) 9_665 9_656 ?
Sn2 Sn2 Eu1 158.11(8) 9_565 9_656 ?
Sn2 Sn2 Eu1 55.22(4) 9_655 9_656 ?
Eu1 Sn2 Eu1 128.56(3) 1_554 9_656 ?
Eu1 Sn2 Eu1 67.14(3) 9_666 9_656 ?
P3 Sn2 Eu1 51.44(3) . 9_566 ?
Sn2 Sn2 Eu1 100.30(3) 9 9_566 ?
Sn2 Sn2 Eu1 100.30(3) 9_665 9_566 ?
Sn2 Sn2 Eu1 55.22(4) 9_565 9_566 ?
Sn2 Sn2 Eu1 158.11(8) 9_655 9_566 ?
Eu1 Sn2 Eu1 128.56(3) 1_554 9_566 ?
Eu1 Sn2 Eu1 67.14(3) 9_666 9_566 ?
Eu1 Sn2 Eu1 102.88(5) 9_656 9_566 ?
P3 Sn2 Eu1 51.44(3) . 9_556 ?
Sn2 Sn2 Eu1 55.22(4) 9 9_556 ?
Sn2 Sn2 Eu1 158.11(8) 9_665 9_556 ?
Sn2 Sn2 Eu1 100.30(3) 9_565 9_556 ?
Sn2 Sn2 Eu1 100.30(3) 9_655 9_556 ?
Eu1 Sn2 Eu1 128.56(3) 1_554 9_556 ?
Eu1 Sn2 Eu1 102.88(5) 9_666 9_556 ?
Eu1 Sn2 Eu1 67.14(3) 9_656 9_556 ?
Eu1 Sn2 Eu1 67.14(3) 9_566 9_556 ?
Sn2 P3 Eu1 180.0 . . ?
Sn2 P3 Eu1 87.82(11) . 9_556 ?
Eu1 P3 Eu1 92.18(11) . 9_556 ?
Sn2 P3 Eu1 87.82(11) . 9_666 ?
Eu1 P3 Eu1 92.18(11) . 9_666 ?
Eu1 P3 Eu1 175.6(2) 9_556 9_666 ?
Sn2 P3 Eu1 87.82(11) . 9_656 ?
Eu1 P3 Eu1 92.18(11) . 9_656 ?
Eu1 P3 Eu1 89.917(9) 9_556 9_656 ?
Eu1 P3 Eu1 89.917(9) 9_666 9_656 ?
Sn2 P3 Eu1 87.82(11) . 9_566 ?
Eu1 P3 Eu1 92.18(11) . 9_566 ?
Eu1 P3 Eu1 89.917(8) 9_556 9_566 ?
Eu1 P3 Eu1 89.917(8) 9_666 9_566 ?
Eu1 P3 Eu1 175.6(2) 9_656 9_566 ?
 
_refine_diff_density_max    1.181
_refine_diff_density_min   -0.831
_refine_diff_density_rms    0.305

_shelxl_version_number 2013-4



