# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2013999'
loop_
_audit_author_name
_audit_author_address
'Dan Zhao'
;Henan Polytechnic University
China
;
#Added by publCIF



_audit_update_record             
;
2020-07-04 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_publcif_datablock.id            {f6361865-f3f6-4218-9c14-cd7b0ca0052a}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B8 Gd Na3 O15'
_chemical_formula_weight         552.70

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'
Gd Gd -0.1653 3.9035 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   6.2746(4)
_cell_length_b                   7.5373(5)
_cell_length_c                   13.4783(8)
_cell_angle_alpha                90.5190(10)
_cell_angle_beta                 100.6450(10)
_cell_angle_gamma                113.5230(10)
_cell_volume                     571.98(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    359
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      24.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.010
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            7280
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2807
_reflns_number_gt                2633
_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 Apex2 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2016)'
_computing_publication_material  'SHELXTL (Sheldrick, 206)'
_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)+(0.0172P)²+0.7729P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2807
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Na1 Na 0.6340(3) 0.3864(2) 0.22853(12) 0.0231(3) Uani 1 1 d . . . . .
Na2 Na 0.0920(3) 0.3120(2) 0.10828(10) 0.0209(3) Uani 1 1 d . . . . .
Na3 Na 0.7487(2) 0.2624(2) 0.52279(11) 0.0211(3) Uani 1 1 d . . . . .
Gd1 Gd 0.91893(2) 0.24898(2) 0.83231(2) 0.00530(6) Uani 1 1 d . . . . .
B1 B 0.3803(6) 0.6358(5) -0.0011(3) 0.0083(6) Uani 1 1 d . . . . .
B2 B 0.7276(6) 0.9418(5) 0.0134(3) 0.0084(6) Uani 1 1 d . . . . .
B3 B 0.6116(6) 0.7971(5) 0.1727(2) 0.0065(6) Uani 1 1 d . . . . .
B4 B 0.6280(6) 1.0168(5) 0.3139(3) 0.0081(6) Uani 1 1 d . . . . .
B5 B 0.8947(6) 0.8478(5) 0.3410(2) 0.0065(6) Uani 1 1 d . . . . .
B6 B 0.7960(6) 0.7174(5) 0.5117(3) 0.0079(6) Uani 1 1 d . . . . .
B7 B 0.6848(6) 0.8702(5) 0.6430(2) 0.0062(6) Uani 1 1 d . . . . .
B8 B 0.8341(6) 0.6091(5) 0.6802(3) 0.0084(6) Uani 1 1 d . . . . .
O1 O 0.8377(4) 0.5874(3) 0.57699(16) 0.0101(4) Uani 1 1 d . . . . .
O2 O 0.5574(4) 1.1485(3) 0.35225(16) 0.0085(4) Uani 1 1 d . . . . .
O3 O 0.8304(4) 1.0075(3) 0.36197(15) 0.0079(4) Uani 1 1 d . . . . .
O4 O 0.7826(4) 0.9290(3) 0.11684(16) 0.0098(4) Uani 1 1 d . . . . .
O5 O 0.5488(4) 0.7775(3) -0.04565(16) 0.0127(5) Uani 1 1 d . . . . .
O6 O 0.8745(4) 0.7215(3) 0.42408(15) 0.0087(4) Uani 1 1 d . . . . .
O7 O 0.7443(4) 0.7204(3) 0.24680(15) 0.0065(4) Uani 1 1 d . . . . .
O8 O 0.1968(4) 0.4940(3) -0.05969(17) 0.0133(5) Uani 1 1 d . . . . .
O9 O 1.1442(4) 0.9260(3) 0.32523(16) 0.0074(4) Uani 1 1 d . . . . .
O10 O 0.7384(4) 0.7327(3) 0.71033(15) 0.0084(4) Uani 1 1 d . . . . .
O11 O 0.6743(4) 0.8204(3) 0.53601(15) 0.0077(4) Uani 1 1 d . . . . .
O12 O 0.4083(4) 0.6447(3) 0.10459(15) 0.0083(4) Uani 1 1 d . . . . .
O13 O 0.9241(4) 0.5126(3) 0.74583(16) 0.0109(4) Uani 1 1 d . . . . .
O14 O 0.5011(4) 0.9045(3) 0.22464(16) 0.0090(4) Uani 1 1 d . . . . .
O15 O 0.8404(4) 1.1017(3) -0.02783(16) 0.0117(4) 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
Na1 O7 2.327(2) . ?
Na1 O2 2.427(3) 1_545 ?
Na1 O10 2.449(2) 2_666 ?
Na1 O13 2.518(3) 2_766 ?
Na1 O5 2.586(3) 2_665 ?
Na1 O8 2.699(3) 2_665 ?
Na2 O15 2.291(3) 1_445 ?
Na2 O13 2.400(2) 2_666 ?
Na2 O12 2.509(2) . ?
Na2 O10 2.562(2) 2_666 ?
Na2 O8 2.706(3) . ?
Na2 O8 2.747(3) 2_565 ?
Na2 O4 2.781(3) 1_445 ?
Na2 O5 2.856(3) 2_665 ?
Na3 O6 2.293(2) 2_766 ?
Na3 O1 2.360(3) . ?
Na3 O2 2.363(2) 1_545 ?
Na3 O11 2.440(2) 2_666 ?
Na3 O9 2.640(2) 2_766 ?
Na3 O1 2.966(3) 2_766 ?
Gd1 O15 2.230(2) 1_546 ?
Gd1 O8 2.239(2) 1_656 ?
Gd1 O13 2.305(2) . ?
Gd1 O9 2.372(2) 2_766 ?
Gd1 O14 2.382(2) 2_666 ?
Gd1 O7 2.470(2) 2_766 ?
Gd1 O4 2.706(2) 2_766 ?
Gd1 O12 2.743(2) 2_666 ?
B1 O8 1.325(4) . ?
B1 O5 1.401(4) . ?
B1 O12 1.401(4) . ?
B2 O15 1.319(4) . ?
B2 O4 1.386(4) . ?
B2 O5 1.403(4) . ?
B3 O7 1.454(4) . ?
B3 O12 1.472(4) . ?
B3 O4 1.472(4) . ?
B3 O14 1.498(4) . ?
B4 O3 1.343(4) . ?
B4 O2 1.369(4) . ?
B4 O14 1.374(4) . ?
B5 O3 1.455(4) . ?
B5 O6 1.467(4) . ?
B5 O9 1.494(4) . ?
B5 O7 1.495(4) . ?
B6 O6 1.357(4) . ?
B6 O11 1.362(4) . ?
B6 O1 1.393(4) . ?
B7 O11 1.470(4) . ?
B7 O10 1.481(4) . ?
B7 O9 1.482(4) 2_776 ?
B7 O2 1.483(4) 2_676 ?
B8 O13 1.336(4) . ?
B8 O10 1.387(4) . ?
B8 O1 1.404(4) . ?

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
O8 B1 O5 119.5(3) . . ?
O8 B1 O12 120.8(3) . . ?
O5 B1 O12 119.7(3) . . ?
O15 B2 O4 121.2(3) . . ?
O15 B2 O5 121.3(3) . . ?
O4 B2 O5 117.4(3) . . ?
O7 B3 O12 113.3(2) . . ?
O7 B3 O4 106.6(2) . . ?
O12 B3 O4 112.1(2) . . ?
O7 B3 O14 110.4(2) . . ?
O12 B3 O14 104.0(2) . . ?
O4 B3 O14 110.5(2) . . ?
O3 B4 O2 118.8(3) . . ?
O3 B4 O14 120.8(3) . . ?
O2 B4 O14 120.3(3) . . ?
O3 B5 O6 111.7(2) . . ?
O3 B5 O9 109.8(2) . . ?
O6 B5 O9 108.9(2) . . ?
O3 B5 O7 113.4(2) . . ?
O6 B5 O7 106.7(2) . . ?
O9 B5 O7 106.0(2) . . ?
O6 B6 O11 125.5(3) . . ?
O6 B6 O1 114.5(3) . . ?
O11 B6 O1 119.9(3) . . ?
O11 B7 O10 112.4(2) . . ?
O11 B7 O9 110.2(2) . 2_776 ?
O10 B7 O9 112.0(2) . 2_776 ?
O11 B7 O2 105.3(2) . 2_676 ?
O10 B7 O2 107.6(2) . 2_676 ?
O9 B7 O2 109.1(2) 2_776 2_676 ?
O13 B8 O10 122.3(3) . . ?
O13 B8 O1 119.4(3) . . ?
O10 B8 O1 118.3(3) . . ?

_refine_diff_density_max         1.206
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.134


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
