# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_zyn
_database_code_depnum_ccdc_archive 'CCDC 1030240'
_audit_update_record             
;
2014-10-21 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Dy0.50 Mn O3 Yb0.50'
_chemical_formula_weight         270.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   5.8352(12)
_cell_length_b                   7.3473(15)
_cell_length_c                   5.2561(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     225.34(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    897
_cell_measurement_theta_min      9.525
_cell_measurement_theta_max      54.104

_exptl_crystal_description       cubic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    42.366
_exptl_absorpt_correction_type   'Multi Scan'
_exptl_absorpt_correction_T_min  0.3630
_exptl_absorpt_correction_T_max  0.4845
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1223
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.77
_diffrn_reflns_theta_max         27.09
_reflns_number_total             268
_reflns_number_gt                262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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)+(0.0230P)²+0.0918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.103(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         268
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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
Yb1 Yb 0.41606(5) 0.2500 0.01733(6) 0.0046(2) Uani 0.50 2 d SP . 1
Dy1 Dy 0.41606(5) 0.2500 0.01733(6) 0.0046(2) Uani 0.50 2 d SP . 2
Mn2 Mn 0.0000 0.5000 0.0000 0.0032(3) Uani 1 2 d S . .
O1 O 0.0396(6) 0.2500 -0.1146(8) 0.0051(8) Uani 1 2 d S . .
O2 O 0.6707(4) 0.4455(3) 0.1999(6) 0.0067(6) Uani 1 1 d . . .


_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
Yb1 O1 2.236(4) 6_655 ?
Yb1 O2 2.279(3) . ?
Yb1 O2 2.279(3) 7_565 ?
Yb1 O1 2.304(4) . ?
Yb1 O2 2.515(3) 4_455 ?
Yb1 O2 2.515(3) 6_556 ?
Yb1 O2 2.562(3) 3_645 ?
Yb1 O2 2.562(3) 5_665 ?
Yb1 Mn2 3.0457(5) 3_545 ?
Yb1 Mn2 3.0457(5) . ?
Yb1 Mn2 3.1702(5) 2_565 ?
Yb1 Mn2 3.1702(5) 4 ?
Mn2 O2 1.908(3) 2_564 ?
Mn2 O2 1.908(3) 6_556 ?
Mn2 O1 1.9467(14) . ?
Mn2 O1 1.9467(14) 5_565 ?
Mn2 O2 2.227(3) 5_665 ?
Mn2 O2 2.227(3) 1_455 ?
Mn2 Yb1 3.0457(5) 5_565 ?
Mn2 Dy1 3.0457(5) 5_565 ?
Mn2 Dy1 3.1702(5) 2_564 ?
Mn2 Yb1 3.1702(5) 2_564 ?
O1 Mn2 1.9467(14) 3_545 ?
O1 Dy1 2.236(4) 6 ?
O1 Yb1 2.236(4) 6 ?
O2 Mn2 1.908(3) 2_565 ?
O2 Mn2 2.227(3) 1_655 ?
O2 Yb1 2.515(3) 6_656 ?
O2 Dy1 2.515(3) 6_656 ?
O2 Yb1 2.562(3) 5_665 ?
O2 Dy1 2.562(3) 5_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
O1 Yb1 O2 100.87(10) 6_655 . ?
O1 Yb1 O2 100.87(10) 6_655 7_565 ?
O2 Yb1 O2 78.17(13) . 7_565 ?
O1 Yb1 O1 91.29(9) 6_655 . ?
O2 Yb1 O1 138.46(7) . . ?
O2 Yb1 O1 138.46(7) 7_565 . ?
O1 Yb1 O2 137.99(8) 6_655 4_455 ?
O2 Yb1 O2 118.85(5) . 4_455 ?
O2 Yb1 O2 76.24(6) 7_565 4_455 ?
O1 Yb1 O2 68.58(10) . 4_455 ?
O1 Yb1 O2 137.99(8) 6_655 6_556 ?
O2 Yb1 O2 76.24(6) . 6_556 ?
O2 Yb1 O2 118.85(5) 7_565 6_556 ?
O1 Yb1 O2 68.58(10) . 6_556 ?
O2 Yb1 O2 69.69(12) 4_455 6_556 ?
O1 Yb1 O2 69.01(7) 6_655 3_645 ?
O2 Yb1 O2 150.11(6) . 3_645 ?
O2 Yb1 O2 76.47(11) 7_565 3_645 ?
O1 Yb1 O2 71.19(7) . 3_645 ?
O2 Yb1 O2 69.64(4) 4_455 3_645 ?
O2 Yb1 O2 130.52(5) 6_556 3_645 ?
O1 Yb1 O2 69.01(7) 6_655 5_665 ?
O2 Yb1 O2 76.47(11) . 5_665 ?
O2 Yb1 O2 150.11(6) 7_565 5_665 ?
O1 Yb1 O2 71.19(7) . 5_665 ?
O2 Yb1 O2 130.52(5) 4_455 5_665 ?
O2 Yb1 O2 69.64(4) 6_556 5_665 ?
O2 Yb1 O2 121.65(13) 3_645 5_665 ?
O1 Yb1 Mn2 103.21(8) 6_655 3_545 ?
O2 Yb1 Mn2 155.86(7) . 3_545 ?
O2 Yb1 Mn2 98.75(7) 7_565 3_545 ?
O1 Yb1 Mn2 39.72(4) . 3_545 ?
O2 Yb1 Mn2 38.66(6) 4_455 3_545 ?
O2 Yb1 Mn2 84.74(6) 6_556 3_545 ?
O2 Yb1 Mn2 45.79(6) 3_645 3_545 ?
O2 Yb1 Mn2 110.84(6) 5_665 3_545 ?
O1 Yb1 Mn2 103.21(8) 6_655 . ?
O2 Yb1 Mn2 98.75(7) . . ?
O2 Yb1 Mn2 155.86(7) 7_565 . ?
O1 Yb1 Mn2 39.72(4) . . ?
O2 Yb1 Mn2 84.74(6) 4_455 . ?
O2 Yb1 Mn2 38.66(6) 6_556 . ?
O2 Yb1 Mn2 110.84(6) 3_645 . ?
O2 Yb1 Mn2 45.79(6) 5_665 . ?
Mn2 Yb1 Mn2 74.182(17) 3_545 . ?
O1 Yb1 Mn2 135.06(5) 6_655 2_565 ?
O2 Yb1 Mn2 36.57(7) . 2_565 ?
O2 Yb1 Mn2 85.84(7) 7_565 2_565 ?
O1 Yb1 Mn2 112.84(8) . 2_565 ?
O2 Yb1 Mn2 86.91(7) 4_455 2_565 ?
O2 Yb1 Mn2 44.27(6) 6_556 2_565 ?
O2 Yb1 Mn2 153.26(7) 3_645 2_565 ?
O2 Yb1 Mn2 83.18(7) 5_665 2_565 ?
Mn2 Yb1 Mn2 119.769(12) 3_545 2_565 ?
Mn2 Yb1 Mn2 78.326(10) . 2_565 ?
O1 Yb1 Mn2 135.06(6) 6_655 4 ?
O2 Yb1 Mn2 85.84(7) . 4 ?
O2 Yb1 Mn2 36.57(7) 7_565 4 ?
O1 Yb1 Mn2 112.84(8) . 4 ?
O2 Yb1 Mn2 44.27(6) 4_455 4 ?
O2 Yb1 Mn2 86.91(7) 6_556 4 ?
O2 Yb1 Mn2 83.18(7) 3_645 4 ?
O2 Yb1 Mn2 153.26(7) 5_665 4 ?
Mn2 Yb1 Mn2 78.326(10) 3_545 4 ?
Mn2 Yb1 Mn2 119.769(12) . 4 ?
Mn2 Yb1 Mn2 70.818(16) 2_565 4 ?
O2 Mn2 O2 180.00(15) 2_564 6_556 ?
O2 Mn2 O1 90.23(14) 2_564 . ?
O2 Mn2 O1 89.77(14) 6_556 . ?
O2 Mn2 O1 89.77(14) 2_564 5_565 ?
O2 Mn2 O1 90.23(14) 6_556 5_565 ?
O1 Mn2 O1 180.0 . 5_565 ?
O2 Mn2 O2 91.30(5) 2_564 5_665 ?
O2 Mn2 O2 88.70(5) 6_556 5_665 ?
O1 Mn2 O2 85.48(13) . 5_665 ?
O1 Mn2 O2 94.52(13) 5_565 5_665 ?
O2 Mn2 O2 88.70(5) 2_564 1_455 ?
O2 Mn2 O2 91.30(5) 6_556 1_455 ?
O1 Mn2 O2 94.52(13) . 1_455 ?
O1 Mn2 O2 85.48(13) 5_565 1_455 ?
O2 Mn2 O2 180.0 5_665 1_455 ?
O2 Mn2 Yb1 55.44(8) 2_564 5_565 ?
O2 Mn2 Yb1 124.56(8) 6_556 5_565 ?
O1 Mn2 Yb1 130.87(11) . 5_565 ?
O1 Mn2 Yb1 49.13(11) 5_565 5_565 ?
O2 Mn2 Yb1 124.44(7) 5_665 5_565 ?
O2 Mn2 Yb1 55.56(7) 1_455 5_565 ?
O2 Mn2 Dy1 55.44(8) 2_564 5_565 ?
O2 Mn2 Dy1 124.56(8) 6_556 5_565 ?
O1 Mn2 Dy1 130.87(11) . 5_565 ?
O1 Mn2 Dy1 49.13(11) 5_565 5_565 ?
O2 Mn2 Dy1 124.44(7) 5_665 5_565 ?
O2 Mn2 Dy1 55.56(7) 1_455 5_565 ?
Yb1 Mn2 Dy1 0.000(7) 5_565 5_565 ?
O2 Mn2 Yb1 124.56(8) 2_564 . ?
O2 Mn2 Yb1 55.44(8) 6_556 . ?
O1 Mn2 Yb1 49.13(11) . . ?
O1 Mn2 Yb1 130.87(11) 5_565 . ?
O2 Mn2 Yb1 55.56(7) 5_665 . ?
O2 Mn2 Yb1 124.44(7) 1_455 . ?
Yb1 Mn2 Yb1 180.0 5_565 . ?
Dy1 Mn2 Yb1 180.0 5_565 . ?
O2 Mn2 Dy1 45.37(8) 2_564 2_564 ?
O2 Mn2 Dy1 134.63(8) 6_556 2_564 ?
O1 Mn2 Dy1 106.31(12) . 2_564 ?
O1 Mn2 Dy1 73.69(12) 5_565 2_564 ?
O2 Mn2 Dy1 52.04(7) 5_665 2_564 ?
O2 Mn2 Dy1 127.96(7) 1_455 2_564 ?
Yb1 Mn2 Dy1 75.510(10) 5_565 2_564 ?
Dy1 Mn2 Dy1 75.510(10) 5_565 2_564 ?
Yb1 Mn2 Dy1 104.490(10) . 2_564 ?
O2 Mn2 Yb1 45.37(8) 2_564 2_564 ?
O2 Mn2 Yb1 134.63(8) 6_556 2_564 ?
O1 Mn2 Yb1 106.31(12) . 2_564 ?
O1 Mn2 Yb1 73.69(12) 5_565 2_564 ?
O2 Mn2 Yb1 52.04(7) 5_665 2_564 ?
O2 Mn2 Yb1 127.96(7) 1_455 2_564 ?
Yb1 Mn2 Yb1 75.510(10) 5_565 2_564 ?
Dy1 Mn2 Yb1 75.510(10) 5_565 2_564 ?
Yb1 Mn2 Yb1 104.490(10) . 2_564 ?
Dy1 Mn2 Yb1 0.0 2_564 2_564 ?
Mn2 O1 Mn2 141.3(2) . 3_545 ?
Mn2 O1 Dy1 104.75(12) . 6 ?
Mn2 O1 Dy1 104.75(12) 3_545 6 ?
Mn2 O1 Yb1 104.75(12) . 6 ?
Mn2 O1 Yb1 104.75(12) 3_545 6 ?
Dy1 O1 Yb1 0.000(5) 6 6 ?
Mn2 O1 Yb1 91.15(12) . . ?
Mn2 O1 Yb1 91.15(12) 3_545 . ?
Dy1 O1 Yb1 126.31(18) 6 . ?
Yb1 O1 Yb1 126.31(18) 6 . ?
Mn2 O2 Mn2 143.42(14) 2_565 1_655 ?
Mn2 O2 Yb1 98.06(11) 2_565 . ?
Mn2 O2 Yb1 118.51(13) 1_655 . ?
Mn2 O2 Yb1 85.90(11) 2_565 6_656 ?
Mn2 O2 Yb1 83.69(8) 1_655 6_656 ?
Yb1 O2 Yb1 105.07(10) . 6_656 ?
Mn2 O2 Dy1 85.90(11) 2_565 6_656 ?
Mn2 O2 Dy1 83.69(8) 1_655 6_656 ?
Yb1 O2 Dy1 105.07(10) . 6_656 ?
Yb1 O2 Dy1 0.000(12) 6_656 6_656 ?
Mn2 O2 Yb1 94.72(10) 2_565 5_665 ?
Mn2 O2 Yb1 78.65(8) 1_655 5_665 ?
Yb1 O2 Yb1 103.53(11) . 5_665 ?
Yb1 O2 Yb1 151.01(12) 6_656 5_665 ?
Dy1 O2 Yb1 151.01(12) 6_656 5_665 ?
Mn2 O2 Dy1 94.72(10) 2_565 5_665 ?
Mn2 O2 Dy1 78.65(8) 1_655 5_665 ?
Yb1 O2 Dy1 103.53(11) . 5_665 ?
Yb1 O2 Dy1 151.01(12) 6_656 5_665 ?
Dy1 O2 Dy1 151.01(12) 6_656 5_665 ?
Yb1 O2 Dy1 0.000(13) 5_665 5_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.028
_refine_diff_density_min         -2.479
_refine_diff_density_rms         0.403
