# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_a
_database_code_depnum_ccdc_archive 'CCDC 1009909'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2016-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Na3Y3(BO3)4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Na3 O12 Y3'
_chemical_formula_weight         570.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   p63mc

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

_cell_length_a                   10.1136(14)
_cell_length_b                   10.1136(14)
_cell_length_c                   6.7485(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     597.79(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2150
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    14.609
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2574
_exptl_absorpt_correction_T_max  1.0000
_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  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5803
_diffrn_reflns_av_R_equivalents  0.1713
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         31.53
_reflns_number_total             744
_reflns_number_gt                578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.0400P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_number_reflns         744
_refine_ls_number_parameters     43
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.905
_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
Na Na 0.6621(6) 0.8310(3) 0.9061(8) 0.0343(12) Uani 1 2 d S . .
Y1 Y 0.47699(4) 0.95398(8) 0.2151(2) 0.0162(2) Uani 1 2 d S . .
B1 B 0.3333 0.6667 -0.111(3) 0.014(3) Uani 1 6 d S . .
B2 B 0.4005(14) 1.2003(7) -0.052(2) 0.021(3) Uani 1 2 d S . .
O1 O 0.4124(3) 0.8249(7) -0.1033(10) 0.0158(13) Uani 1 2 d S . .
O2 O 0.2281(4) 0.7719(4) 0.2460(16) 0.029(2) Uani 1 2 d S . .
O3 O 0.3807(7) 1.0677(6) 0.0242(8) 0.0306(14) 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
Na O3 2.413(5) 8_556 ?
Na O3 2.413(5) 3_566 ?
Na O1 2.495(5) 1_556 ?
Na O1 2.495(5) 3_566 ?
Na O2 2.517(12) 3_566 ?
Na B1 2.882(5) 1_556 ?
Na O3 2.884(7) 4_675 ?
Na O3 2.884(7) 12_655 ?
Na B2 3.140(17) 4_675 ?
Na Y1 3.380(3) 4_675 ?
Na Y1 3.380(3) 6_655 ?
Na Y1 3.424(4) 3_566 ?
Y1 O3 2.248(5) . ?
Y1 O3 2.248(5) 8 ?
Y1 O2 2.266(2) . ?
Y1 O2 2.266(2) 3_565 ?
Y1 O1 2.292(6) 4_675 ?
Y1 O1 2.428(7) . ?
Y1 O3 2.606(6) 11_675 ?
Y1 O3 2.606(6) 4_675 ?
Y1 B2 2.893(10) 5_455 ?
Y1 B2 2.893(10) 4_675 ?
Y1 Na 3.380(3) 4_674 ?
Y1 Na 3.380(3) 5_564 ?
B1 O1 1.387(6) . ?
B1 O1 1.387(6) 2_665 ?
B1 O1 1.387(6) 3_565 ?
B1 Na 2.882(5) 2_664 ?
B1 Na 2.882(5) 1_554 ?
B1 Na 2.882(5) 3_564 ?
B2 O3 1.354(7) 9_575 ?
B2 O3 1.354(7) . ?
B2 O2 1.45(2) 6_664 ?
B2 Y1 2.893(10) 6_664 ?
B2 Y1 2.893(10) 4_674 ?
B2 Na 3.140(17) 4_674 ?
O1 Y1 2.292(6) 4_674 ?
O1 Na 2.495(5) 1_554 ?
O1 Na 2.495(5) 2_664 ?
O2 B2 1.45(2) 5_455 ?
O2 Y1 2.266(2) 2_665 ?
O2 Na 2.517(11) 2_664 ?
O3 Na 2.413(5) 2_664 ?
O3 Y1 2.606(6) 4_674 ?
O3 Na 2.884(7) 4_674 ?

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
O3 Na O3 139.9(4) 8_556 3_566 ?
O3 Na O1 68.6(2) 8_556 1_556 ?
O3 Na O1 122.7(3) 3_566 1_556 ?
O3 Na O1 122.7(3) 8_556 3_566 ?
O3 Na O1 68.6(2) 3_566 3_566 ?
O1 Na O1 57.5(3) 1_556 3_566 ?
O3 Na O2 74.71(18) 8_556 3_566 ?
O3 Na O2 74.71(18) 3_566 3_566 ?
O1 Na O2 70.3(3) 1_556 3_566 ?
O1 Na O2 70.3(3) 3_566 3_566 ?
O3 Na B1 96.0(2) 8_556 1_556 ?
O3 Na B1 96.0(2) 3_566 1_556 ?
O1 Na B1 28.76(15) 1_556 1_556 ?
O1 Na B1 28.76(15) 3_566 1_556 ?
O2 Na B1 68.0(4) 3_566 1_556 ?
O3 Na O3 84.43(15) 8_556 4_675 ?
O3 Na O3 135.3(3) 3_566 4_675 ?
O1 Na O3 69.9(2) 1_556 4_675 ?
O1 Na O3 94.0(3) 3_566 4_675 ?
O2 Na O3 139.5(2) 3_566 4_675 ?
B1 Na O3 80.4(3) 1_556 4_675 ?
O3 Na O3 135.3(3) 8_556 12_655 ?
O3 Na O3 84.43(15) 3_566 12_655 ?
O1 Na O3 94.0(3) 1_556 12_655 ?
O1 Na O3 69.9(2) 3_566 12_655 ?
O2 Na O3 139.5(2) 3_566 12_655 ?
B1 Na O3 80.4(3) 1_556 12_655 ?
O3 Na O3 50.9(2) 4_675 12_655 ?
O3 Na B2 109.94(18) 8_556 4_675 ?
O3 Na B2 109.94(18) 3_566 4_675 ?
O1 Na B2 79.7(3) 1_556 4_675 ?
O1 Na B2 79.7(3) 3_566 4_675 ?
O2 Na B2 145.6(3) 3_566 4_675 ?
B1 Na B2 77.6(4) 1_556 4_675 ?
O3 Na B2 25.52(11) 4_675 4_675 ?
O3 Na B2 25.52(11) 12_655 4_675 ?
O3 Na Y1 50.12(15) 8_556 4_675 ?
O3 Na Y1 163.4(3) 3_566 4_675 ?
O1 Na Y1 42.70(16) 1_556 4_675 ?
O1 Na Y1 94.8(2) 3_566 4_675 ?
O2 Na Y1 101.50(15) 3_566 4_675 ?
B1 Na Y1 67.94(16) 1_556 4_675 ?
O3 Na Y1 41.10(11) 4_675 4_675 ?
O3 Na Y1 88.76(19) 12_655 4_675 ?
B2 Na Y1 63.99(12) 4_675 4_675 ?
O3 Na Y1 163.4(3) 8_556 6_655 ?
O3 Na Y1 50.12(15) 3_566 6_655 ?
O1 Na Y1 94.8(2) 1_556 6_655 ?
O1 Na Y1 42.70(16) 3_566 6_655 ?
O2 Na Y1 101.50(15) 3_566 6_655 ?
B1 Na Y1 67.94(16) 1_556 6_655 ?
O3 Na Y1 88.76(19) 4_675 6_655 ?
O3 Na Y1 41.10(11) 12_655 6_655 ?
B2 Na Y1 63.99(12) 4_675 6_655 ?
Y1 Na Y1 116.70(18) 4_675 6_655 ?
O3 Na Y1 116.1(2) 8_556 3_566 ?
O3 Na Y1 40.87(15) 3_566 3_566 ?
O1 Na Y1 84.6(2) 1_556 3_566 ?
O1 Na Y1 45.12(17) 3_566 3_566 ?
O2 Na Y1 41.43(8) 3_566 3_566 ?
B1 Na Y1 63.4(2) 1_556 3_566 ?
O3 Na Y1 139.1(2) 4_675 3_566 ?
O3 Na Y1 102.06(14) 12_655 3_566 ?
B2 Na Y1 121.12(19) 4_675 3_566 ?
Y1 Na Y1 127.11(15) 4_675 3_566 ?
Y1 Na Y1 61.30(5) 6_655 3_566 ?
O3 Y1 O3 87.2(3) . 8 ?
O3 Y1 O2 83.0(3) . . ?
O3 Y1 O2 148.3(3) 8 . ?
O3 Y1 O2 148.3(3) . 3_565 ?
O3 Y1 O2 83.0(3) 8 3_565 ?
O2 Y1 O2 89.6(4) . 3_565 ?
O3 Y1 O1 86.10(17) . 4_675 ?
O3 Y1 O1 86.10(17) 8 4_675 ?
O2 Y1 O1 123.0(3) . 4_675 ?
O2 Y1 O1 123.0(3) 3_565 4_675 ?
O3 Y1 O1 72.50(17) . . ?
O3 Y1 O1 72.50(17) 8 . ?
O2 Y1 O1 75.8(3) . . ?
O2 Y1 O1 75.8(3) 3_565 . ?
O1 Y1 O1 150.1(2) 4_675 . ?
O3 Y1 O3 94.7(2) . 11_675 ?
O3 Y1 O3 154.30(14) 8 11_675 ?
O2 Y1 O3 57.0(3) . 11_675 ?
O2 Y1 O3 107.1(3) 3_565 11_675 ?
O1 Y1 O3 68.49(17) 4_675 11_675 ?
O1 Y1 O3 132.42(14) . 11_675 ?
O3 Y1 O3 154.30(14) . 4_675 ?
O3 Y1 O3 94.7(2) 8 4_675 ?
O2 Y1 O3 107.1(3) . 4_675 ?
O2 Y1 O3 57.0(3) 3_565 4_675 ?
O1 Y1 O3 68.49(17) 4_675 4_675 ?
O1 Y1 O3 132.42(14) . 4_675 ?
O3 Y1 O3 73.0(3) 11_675 4_675 ?
O3 Y1 B2 92.1(3) . 5_455 ?
O3 Y1 B2 177.8(3) 8 5_455 ?
O2 Y1 B2 29.5(4) . 5_455 ?
O2 Y1 B2 96.5(3) 3_565 5_455 ?
O1 Y1 B2 96.0(3) 4_675 5_455 ?
O1 Y1 B2 105.3(3) . 5_455 ?
O3 Y1 B2 27.9(2) 11_675 5_455 ?
O3 Y1 B2 86.9(3) 4_675 5_455 ?
O3 Y1 B2 177.8(3) . 4_675 ?
O3 Y1 B2 92.1(3) 8 4_675 ?
O2 Y1 B2 96.5(3) . 4_675 ?
O2 Y1 B2 29.5(4) 3_565 4_675 ?
O1 Y1 B2 96.0(3) 4_675 4_675 ?
O1 Y1 B2 105.3(3) . 4_675 ?
O3 Y1 B2 86.9(3) 11_675 4_675 ?
O3 Y1 B2 27.9(2) 4_675 4_675 ?
B2 Y1 B2 88.5(5) 5_455 4_675 ?
O3 Y1 Na 57.53(16) . 4_674 ?
O3 Y1 Na 118.70(16) 8 4_674 ?
O2 Y1 Na 80.6(2) . 4_674 ?
O2 Y1 Na 151.2(3) 3_565 4_674 ?
O1 Y1 Na 47.57(9) 4_675 4_674 ?
O1 Y1 Na 126.65(11) . 4_674 ?
O3 Y1 Na 45.29(14) 11_675 4_674 ?
O3 Y1 Na 100.01(14) 4_675 4_674 ?
B2 Y1 Na 62.5(3) 5_455 4_674 ?
B2 Y1 Na 124.6(3) 4_675 4_674 ?
O3 Y1 Na 118.70(16) . 5_564 ?
O3 Y1 Na 57.53(16) 8 5_564 ?
O2 Y1 Na 151.2(3) . 5_564 ?
O2 Y1 Na 80.6(2) 3_565 5_564 ?
O1 Y1 Na 47.57(9) 4_675 5_564 ?
O1 Y1 Na 126.65(11) . 5_564 ?
O3 Y1 Na 100.01(14) 11_675 5_564 ?
O3 Y1 Na 45.29(14) 4_675 5_564 ?
B2 Y1 Na 124.6(3) 5_455 5_564 ?
B2 Y1 Na 62.5(3) 4_675 5_564 ?
Na Y1 Na 95.08(17) 4_674 5_564 ?
O1 B1 O1 119.85(11) . 2_665 ?
O1 B1 O1 119.85(11) . 3_565 ?
O1 B1 O1 119.85(11) 2_665 3_565 ?
O1 B1 Na 59.95(3) . 2_664 ?
O1 B1 Na 59.95(3) 2_665 2_664 ?
O1 B1 Na 175.4(11) 3_565 2_664 ?
O1 B1 Na 59.95(3) . 1_554 ?
O1 B1 Na 175.4(11) 2_665 1_554 ?
O1 B1 Na 59.95(3) 3_565 1_554 ?
Na B1 Na 119.84(5) 2_664 1_554 ?
O1 B1 Na 175.4(11) . 3_564 ?
O1 B1 Na 59.95(3) 2_665 3_564 ?
O1 B1 Na 59.95(3) 3_565 3_564 ?
Na B1 Na 119.84(5) 2_664 3_564 ?
Na B1 Na 119.84(5) 1_554 3_564 ?
O3 B2 O3 132.7(14) 9_575 . ?
O3 B2 O2 113.6(7) 9_575 6_664 ?
O3 B2 O2 113.6(7) . 6_664 ?
O3 B2 Y1 64.2(5) 9_575 6_664 ?
O3 B2 Y1 160.7(9) . 6_664 ?
O2 B2 Y1 50.5(3) 6_664 6_664 ?
O3 B2 Y1 160.7(9) 9_575 4_674 ?
O3 B2 Y1 64.2(5) . 4_674 ?
O2 B2 Y1 50.5(3) 6_664 4_674 ?
Y1 B2 Y1 97.7(5) 6_664 4_674 ?
O3 B2 Na 66.6(7) 9_575 4_674 ?
O3 B2 Na 66.6(7) . 4_674 ?
O2 B2 Na 170.4(7) 6_664 4_674 ?
Y1 B2 Na 126.8(3) 6_664 4_674 ?
Y1 B2 Na 126.8(3) 4_674 4_674 ?
B1 O1 Y1 145.4(8) . 4_674 ?
B1 O1 Y1 120.0(8) . . ?
Y1 O1 Y1 94.6(2) 4_674 . ?
B1 O1 Na 91.29(16) . 1_554 ?
Y1 O1 Na 89.73(17) 4_674 1_554 ?
Y1 O1 Na 88.1(2) . 1_554 ?
B1 O1 Na 91.29(16) . 2_664 ?
Y1 O1 Na 89.73(17) 4_674 2_664 ?
Y1 O1 Na 88.1(2) . 2_664 ?
Na O1 Na 176.2(4) 1_554 2_664 ?
B2 O2 Y1 100.0(3) 5_455 . ?
B2 O2 Y1 100.0(3) 5_455 2_665 ?
Y1 O2 Y1 148.1(4) . 2_665 ?
B2 O2 Na 136.0(6) 5_455 2_664 ?
Y1 O2 Na 91.3(3) . 2_664 ?
Y1 O2 Na 91.3(3) 2_665 2_664 ?
B2 O3 Y1 146.8(6) . . ?
B2 O3 Na 118.4(6) . 2_664 ?
Y1 O3 Na 94.5(2) . 2_664 ?
B2 O3 Y1 88.0(7) . 4_674 ?
Y1 O3 Y1 91.0(2) . 4_674 ?
Na O3 Y1 84.6(2) 2_664 4_674 ?
B2 O3 Na 87.8(7) . 4_674 ?
Y1 O3 Na 81.37(17) . 4_674 ?
Na O3 Na 115.5(3) 2_664 4_674 ?
Y1 O3 Na 158.8(3) 4_674 4_674 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        31.53
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.273
_exptl_crystal_recrystallization_method 'From the Melt'
