# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_y1
_database_code_depnum_ccdc_archive 'CCDC 1810934'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Dy,Fe,Cr-3d-ICF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl6 Cr0.67 Dy14.34 Fe H42 Na O42'
_chemical_formula_weight         3369.89

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           cubic
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   13.21810(10)
_cell_length_b                   13.21810(10)
_cell_length_c                   13.21810(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2309.44(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5737
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      29.04

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2958
_exptl_absorpt_coefficient_mu    23.776
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_T_max  0.6478
_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  Bruker
_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            5737
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         29.04
_reflns_number_total             558
_reflns_number_gt                493
_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)+(0.0257P)²+296.9582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         558
_refine_ls_number_parameters     36
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_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
Dy1 Dy 0.35378(5) 0.33144(5) 0.0000 0.0104(2) Uani 1 2 d S . .
Cr1 Cr 0.2500 0.2500 0.2500 0.0582(13) Uani 0.2(17) 6 d SP . 1
Fe1 Fe 0.2500 0.2500 0.2500 0.0582(13) Uani 0.3(18) 6 d SP . 2
Dy2 Dy 0.2500 0.2500 0.2500 0.0582(13) Uani 0.58(10) 6 d SP . 3
O1 O 0.1885(8) 0.3973(8) 0.0000 0.012(2) Uani 1 2 d S . .
H1 H 0.1427 0.3424 0.0000 0.015 Uiso 1 2 d S . .
O2 O 0.3903(15) 0.5000 0.0000 0.039(5) Uani 1 4 d S . .
H2 H 0.4575 0.5000 0.0467 0.047 Uiso 0.50 2 d SP A -1
O3 O 0.1995(6) 0.1104(6) 0.3151(8) 0.030(2) Uani 1 1 d . . .
H3 H 0.1389 0.0739 0.2910 0.036 Uiso 1 1 d . . .
Cl1 Cl 0.5000 0.5000 -0.2633(5) 0.0296(14) Uani 1 4 d S . .
Na1 Na 0.5000 0.5000 -0.5000 0.022(5) Uani 1 24 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.0104(4) 0.0109(4) 0.0100(4) 0.000 0.000 0.0025(2)
Cr1 0.0582(13) 0.0582(13) 0.0582(13) 0.0499(12) 0.0499(12) 0.0499(12)
Fe1 0.0582(13) 0.0582(13) 0.0582(13) 0.0499(12) 0.0499(12) 0.0499(12)
Dy2 0.0582(13) 0.0582(13) 0.0582(13) 0.0499(12) 0.0499(12) 0.0499(12)
O1 0.011(5) 0.012(5) 0.015(5) 0.000 0.000 -0.004(4)
O2 0.025(10) 0.012(8) 0.079(16) 0.000 0.000 0.000
O3 0.015(4) 0.019(4) 0.056(6) -0.012(4) -0.014(4) 0.007(3)
Cl1 0.021(3) 0.036(3) 0.031(3) 0.000 0.000 0.000
Na1 0.022(5) 0.022(5) 0.022(5) 0.000 0.000 0.000

_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
Dy1 O2 2.280(4) . ?
Dy1 O3 2.330(8) 31 ?
Dy1 O3 2.330(8) 5 ?
Dy1 O1 2.352(10) . ?
Dy1 O1 2.377(6) 41 ?
Dy1 O1 2.377(6) 19_554 ?
Dy1 O3 2.657(10) 37 ?
Dy1 O3 2.657(10) 14_554 ?
Dy1 Dy2 3.7364(3) 14_554 ?
Dy1 Dy1 3.83323(10) 47_554 ?
Dy1 Dy1 3.83323(10) 19_554 ?
Cr1 O3 2.143(9) 37 ?
Cr1 O3 2.143(9) 45 ?
Cr1 O3 2.143(9) 5 ?
Cr1 O3 2.143(9) 41 ?
Cr1 O3 2.143(9) . ?
Cr1 O3 2.143(9) 9 ?
O1 Dy1 2.377(6) 45 ?
O1 Dy1 2.377(6) 47_554 ?
O1 H1 0.9457 . ?
O2 Dy1 2.280(4) 27_565 ?
O2 H2 1.0815 . ?
O3 Dy1 2.330(8) 9 ?
O3 Dy1 2.657(10) 37 ?
O3 H3 0.9881 . ?
Cl1 Na1 3.128(7) . ?
Na1 Cl1 3.128(7) 5_654 ?
Na1 Cl1 3.128(7) 9_564 ?
Na1 Cl1 3.128(7) 25_664 ?
Na1 Cl1 3.128(7) 33_655 ?
Na1 Cl1 3.128(7) 29_565 ?

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
O2 Dy1 O3 141.1(2) . 31 ?
O2 Dy1 O3 141.1(2) . 5 ?
O3 Dy1 O3 77.5(4) 31 5 ?
O2 Dy1 O1 80.5(5) . . ?
O3 Dy1 O1 94.2(3) 31 . ?
O3 Dy1 O1 94.2(3) 5 . ?
O2 Dy1 O1 86.3(5) . 41 ?
O3 Dy1 O1 116.9(3) 31 41 ?
O3 Dy1 O1 74.8(3) 5 41 ?
O1 Dy1 O1 142.81(13) . 41 ?
O2 Dy1 O1 86.3(5) . 19_554 ?
O3 Dy1 O1 74.8(3) 31 19_554 ?
O3 Dy1 O1 116.9(3) 5 19_554 ?
O1 Dy1 O1 142.81(13) . 19_554 ?
O1 Dy1 O1 69.7(4) 41 19_554 ?
O2 Dy1 O3 76.9(3) . 37 ?
O3 Dy1 O3 137.25(18) 31 37 ?
O3 Dy1 O3 65.3(4) 5 37 ?
O1 Dy1 O3 69.30(18) . 37 ?
O1 Dy1 O3 73.9(3) 41 37 ?
O1 Dy1 O3 140.6(3) 19_554 37 ?
O2 Dy1 O3 76.9(3) . 14_554 ?
O3 Dy1 O3 65.3(4) 31 14_554 ?
O3 Dy1 O3 137.25(18) 5 14_554 ?
O1 Dy1 O3 69.30(18) . 14_554 ?
O1 Dy1 O3 140.6(3) 41 14_554 ?
O1 Dy1 O3 73.9(3) 19_554 14_554 ?
O3 Dy1 O3 133.8(4) 37 14_554 ?
O2 Dy1 Dy2 111.06(15) . 14_554 ?
O3 Dy1 Dy2 31.8(2) 31 14_554 ?
O3 Dy1 Dy2 104.9(2) 5 14_554 ?
O1 Dy1 Dy2 76.45(10) . 14_554 ?
O1 Dy1 Dy2 140.5(2) 41 14_554 ?
O1 Dy1 Dy2 76.2(2) 19_554 14_554 ?
O3 Dy1 Dy2 143.08(17) 37 14_554 ?
O3 Dy1 Dy2 34.17(19) 14_554 14_554 ?
O2 Dy1 Dy1 64.4(4) . 47_554 ?
O3 Dy1 Dy1 88.8(2) 31 47_554 ?
O3 Dy1 Dy1 127.6(2) 5 47_554 ?
O1 Dy1 Dy1 36.05(12) . 47_554 ?
O1 Dy1 Dy1 150.7(2) 41 47_554 ?
O1 Dy1 Dy1 107.2(2) 19_554 47_554 ?
O3 Dy1 Dy1 97.25(18) 37 47_554 ?
O3 Dy1 Dy1 36.74(18) 14_554 47_554 ?
Dy2 Dy1 Dy1 59.139(2) 14_554 47_554 ?
O2 Dy1 Dy1 121.2(4) . 19_554 ?
O3 Dy1 Dy1 43.0(2) 31 19_554 ?
O3 Dy1 Dy1 89.8(2) 5 19_554 ?
O1 Dy1 Dy1 134.82(14) . 19_554 ?
O1 Dy1 Dy1 81.4(2) 41 19_554 ?
O1 Dy1 Dy1 35.6(2) 19_554 19_554 ?
O3 Dy1 Dy1 148.55(18) 37 19_554 ?
O3 Dy1 Dy1 77.52(18) 14_554 19_554 ?
Dy2 Dy1 Dy1 59.139(2) 14_554 19_554 ?
Dy1 Dy1 Dy1 113.590(14) 47_554 19_554 ?
O3 Cr1 O3 101.7(3) 37 45 ?
O3 Cr1 O3 78.3(3) 37 5 ?
O3 Cr1 O3 78.3(3) 45 5 ?
O3 Cr1 O3 101.7(3) 37 41 ?
O3 Cr1 O3 101.7(3) 45 41 ?
O3 Cr1 O3 180.0(6) 5 41 ?
O3 Cr1 O3 180.000(1) 37 . ?
O3 Cr1 O3 78.3(3) 45 . ?
O3 Cr1 O3 101.7(3) 5 . ?
O3 Cr1 O3 78.3(3) 41 . ?
O3 Cr1 O3 78.3(3) 37 9 ?
O3 Cr1 O3 180.0(2) 45 9 ?
O3 Cr1 O3 101.7(3) 5 9 ?
O3 Cr1 O3 78.3(3) 41 9 ?
O3 Cr1 O3 101.7(3) . 9 ?
Dy1 O1 Dy1 108.3(3) . 45 ?
Dy1 O1 Dy1 108.3(3) . 47_554 ?
Dy1 O1 Dy1 108.8(4) 45 47_554 ?
Dy1 O1 H1 108.1 . . ?
Dy1 O1 H1 111.5 45 . ?
Dy1 O1 H1 111.5 47_554 . ?
Dy1 O2 Dy1 155.5(10) 27_565 . ?
Dy1 O2 H2 100.0 27_565 . ?
Dy1 O2 H2 100.0 . . ?
Cr1 O3 Dy1 113.2(4) . 9 ?
Cr1 O3 Dy1 101.7(3) . 37 ?
Dy1 O3 Dy1 100.3(3) 9 37 ?
Cr1 O3 H3 122.9 . . ?
Dy1 O3 H3 111.8 9 . ?
Dy1 O3 H3 102.9 37 . ?
Cl1 Na1 Cl1 90.000(1) 5_654 9_564 ?
Cl1 Na1 Cl1 90.0 5_654 . ?
Cl1 Na1 Cl1 90.0 9_564 . ?
Cl1 Na1 Cl1 90.0 5_654 25_664 ?
Cl1 Na1 Cl1 90.0 9_564 25_664 ?
Cl1 Na1 Cl1 180.0 . 25_664 ?
Cl1 Na1 Cl1 90.0 5_654 33_655 ?
Cl1 Na1 Cl1 180.0 9_564 33_655 ?
Cl1 Na1 Cl1 90.0 . 33_655 ?
Cl1 Na1 Cl1 90.0 25_664 33_655 ?
Cl1 Na1 Cl1 180.0 5_654 29_565 ?
Cl1 Na1 Cl1 90.0 9_564 29_565 ?
Cl1 Na1 Cl1 90.0 . 29_565 ?
Cl1 Na1 Cl1 90.0 25_664 29_565 ?
Cl1 Na1 Cl1 90.0 33_655 29_565 ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        29.04
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         5.333
_refine_diff_density_min         -6.470
_refine_diff_density_rms         0.431
_exptl_crystal_recrystallization_method Hydrothermal
