# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1858673'
loop_
_audit_author_name
_audit_author_address
'Gd2 H10 O16 Se4; H6 Gd N O11 Se2'
;TongJi University
China
;
_audit_update_record             
;
2018-07-27 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 Gd N O11 Se2'
_chemical_formula_weight         511.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.1653 3.9035 '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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   6.2509(8)
_cell_length_b                   7.0944(9)
_cell_length_c                   20.747(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     920.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      3.0347
_cell_measurement_theta_max      27.0268

_exptl_crystal_description       platelike
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    15.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4621
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_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-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5408
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.06
_reflns_number_total             1992
_reflns_number_gt                1813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0313P)²+5.4634P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         1992
_refine_ls_number_parameters     154
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.106
_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
Gd1 Gd 0.77022(8) 0.67166(7) 0.36673(2) 0.00769(14) Uani 1 1 d . . .
Se1 Se 1.03224(18) 1.07593(14) 0.29694(5) 0.0085(2) Uani 1 1 d . . .
Se2 Se 1.47111(17) 1.31274(14) 0.28461(5) 0.0093(2) Uani 1 1 d . . .
O1 O 1.3367(12) 1.3716(10) 0.2192(4) 0.0142(18) Uani 1 1 d . . .
O2 O 1.4600(14) 1.5108(10) 0.3288(3) 0.0134(17) Uani 1 1 d . . .
O3 O 1.2725(14) 1.1859(11) 0.3293(4) 0.0220(19) Uani 1 1 d . . .
O4 O 1.1195(13) 1.0069(11) 0.2253(4) 0.0164(19) Uani 1 1 d . . .
O5 O 1.0549(13) 0.8851(10) 0.3428(4) 0.0129(17) Uani 1 1 d U . .
O6 O 1.1010(14) 0.5295(12) 0.4040(4) 0.020(2) Uani 1 1 d D . .
H6A H 1.112(18) 0.468(16) 0.437(3) 0.031 Uiso 1 1 d D . .
H6B H 0.999(13) 0.601(15) 0.402(5) 0.031 Uiso 1 1 d D . .
O7 O 0.8427(14) 0.8336(13) 0.4674(4) 0.0220(19) Uani 1 1 d D . .
H7A H 0.931(17) 0.748(13) 0.467(6) 0.033 Uiso 1 1 d D . .
H7B H 0.85(2) 0.905(14) 0.499(4) 0.033 Uiso 1 1 d D . .
O8 O 0.4514(13) 0.8422(12) 0.4089(4) 0.0173(17) Uani 1 1 d D . .
H8A H 0.443(18) 0.933(12) 0.433(5) 0.026 Uiso 1 1 d D . .
H8B H 0.352(12) 0.828(16) 0.384(5) 0.026 Uiso 1 1 d D . .
O9 O 0.6551(15) 0.4804(11) 0.4607(4) 0.022(2) Uani 1 1 d . . .
O10 O 0.5355(18) 0.1990(12) 0.4787(5) 0.037(3) Uani 1 1 d . . .
O11 O 0.7381(16) 0.2511(14) 0.3976(4) 0.031(2) Uani 1 1 d . . .
N1 N 0.6392(17) 0.3059(13) 0.4460(5) 0.019(2) Uani 1 1 d . . .

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
Gd1 0.0058(2) 0.0069(2) 0.0104(2) 0.0003(2) -0.0001(2) -0.0018(2)
Se1 0.0090(6) 0.0044(5) 0.0122(5) 0.0006(4) 0.0008(5) -0.0010(4)
Se2 0.0107(5) 0.0035(5) 0.0138(5) -0.0006(4) -0.0014(4) -0.0011(5)
O1 0.020(4) 0.009(4) 0.014(4) -0.001(3) 0.002(3) 0.003(3)
O2 0.023(4) 0.004(3) 0.014(4) -0.003(3) -0.002(4) -0.004(4)
O3 0.027(5) 0.015(4) 0.024(4) 0.008(4) -0.008(4) -0.008(5)
O4 0.020(5) 0.013(4) 0.017(4) -0.002(4) 0.007(4) -0.005(4)
O5 0.0130(19) 0.0127(19) 0.0130(19) 0.0011(10) 0.0001(10) -0.0007(10)
O6 0.016(5) 0.021(5) 0.025(5) 0.007(4) -0.002(4) 0.013(4)
O7 0.029(5) 0.014(4) 0.022(5) -0.012(4) -0.001(4) -0.001(5)
O8 0.016(4) 0.012(4) 0.024(5) -0.007(4) -0.007(4) -0.002(4)
O9 0.029(5) 0.010(4) 0.027(5) -0.002(4) -0.001(4) 0.001(4)
O10 0.052(7) 0.017(5) 0.043(6) 0.015(4) 0.006(6) -0.008(5)
O11 0.024(5) 0.042(5) 0.027(5) -0.011(4) 0.006(4) 0.012(5)
N1 0.023(5) 0.008(5) 0.028(6) 0.006(5) 0.003(5) 0.001(5)

_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
Gd1 O4 2.342(8) 4_745 ?
Gd1 O1 2.374(8) 4_745 ?
Gd1 O2 2.383(8) 1_445 ?
Gd1 O5 2.389(8) . ?
Gd1 O7 2.426(8) . ?
Gd1 O6 2.427(8) . ?
Gd1 O9 2.482(9) . ?
Gd1 O8 2.491(8) . ?
Gd1 H6B 1.68(7) . ?
Gd1 H7A 2.37(11) . ?
Se1 O4 1.658(8) . ?
Se1 O5 1.661(7) . ?
Se1 O3 1.821(8) . ?
Se2 O1 1.650(8) . ?
Se2 O2 1.680(7) . ?
Se2 O3 1.792(8) . ?
O1 Gd1 2.374(8) 4_755 ?
O2 Gd1 2.383(8) 1_665 ?
O4 Gd1 2.342(8) 4_755 ?
O6 H6A 0.820(10) . ?
O6 H6B 0.820(10) . ?
O7 H7A 0.821(10) . ?
O7 H7B 0.821(10) . ?
O8 H8A 0.819(10) . ?
O8 H8B 0.820(10) . ?
O9 N1 1.278(13) . ?
O10 N1 1.207(13) . ?
O11 N1 1.241(13) . ?

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
O4 Gd1 O1 76.7(3) 4_745 4_745 ?
O4 Gd1 O2 74.4(3) 4_745 1_445 ?
O1 Gd1 O2 79.0(3) 4_745 1_445 ?
O4 Gd1 O5 85.9(3) 4_745 . ?
O1 Gd1 O5 71.0(3) 4_745 . ?
O2 Gd1 O5 147.2(3) 1_445 . ?
O4 Gd1 O7 152.0(3) 4_745 . ?
O1 Gd1 O7 114.6(3) 4_745 . ?
O2 Gd1 O7 131.5(3) 1_445 . ?
O5 Gd1 O7 74.9(3) . . ?
O4 Gd1 O6 78.5(3) 4_745 . ?
O1 Gd1 O6 136.7(3) 4_745 . ?
O2 Gd1 O6 126.8(3) 1_445 . ?
O5 Gd1 O6 72.2(3) . . ?
O7 Gd1 O6 76.3(3) . . ?
O4 Gd1 O9 116.9(3) 4_745 . ?
O1 Gd1 O9 146.6(3) 4_745 . ?
O2 Gd1 O9 76.2(3) 1_445 . ?
O5 Gd1 O9 136.5(3) . . ?
O7 Gd1 O9 68.7(3) . . ?
O6 Gd1 O9 76.7(3) . . ?
O4 Gd1 O8 139.9(3) 4_745 . ?
O1 Gd1 O8 75.4(3) 4_745 . ?
O2 Gd1 O8 72.4(3) 1_445 . ?
O5 Gd1 O8 111.2(3) . . ?
O7 Gd1 O8 67.5(3) . . ?
O6 Gd1 O8 140.5(3) . . ?
O9 Gd1 O8 76.0(3) . . ?
O4 Gd1 H6B 88(4) 4_745 . ?
O1 Gd1 H6B 138(4) 4_745 . ?
O2 Gd1 H6B 134(4) 1_445 . ?
O5 Gd1 H6B 69(4) . . ?
O7 Gd1 H6B 67(4) . . ?
O6 Gd1 H6B 10(4) . . ?
O9 Gd1 H6B 75(4) . . ?
O8 Gd1 H6B 132(3) . . ?
O4 Gd1 H7A 134.8(15) 4_745 . ?
O1 Gd1 H7A 130(2) 4_745 . ?
O2 Gd1 H7A 138(4) 1_445 . ?
O5 Gd1 H7A 74(4) . . ?
O7 Gd1 H7A 19.7(4) . . ?
O6 Gd1 H7A 57.0(8) . . ?
O9 Gd1 H7A 64(4) . . ?
O8 Gd1 H7A 85.4(15) . . ?
H6B Gd1 H7A 48(4) . . ?
O4 Se1 O5 104.2(4) . . ?
O4 Se1 O3 100.7(4) . . ?
O5 Se1 O3 93.9(4) . . ?
O1 Se2 O2 102.5(4) . . ?
O1 Se2 O3 101.5(4) . . ?
O2 Se2 O3 96.2(4) . . ?
Se2 O1 Gd1 127.6(4) . 4_755 ?
Se2 O2 Gd1 123.2(5) . 1_665 ?
Se2 O3 Se1 126.6(4) . . ?
Se1 O4 Gd1 132.9(4) . 4_755 ?
Se1 O5 Gd1 124.9(4) . . ?
Gd1 O6 H6A 124(8) . . ?
Gd1 O6 H6B 20(9) . . ?
H6A O6 H6B 116(2) . . ?
Gd1 O7 H7A 76(8) . . ?
Gd1 O7 H7B 168(8) . . ?
H7A O7 H7B 116(2) . . ?
Gd1 O8 H8A 131(8) . . ?
Gd1 O8 H8B 109(7) . . ?
H8A O8 H8B 116(2) . . ?
N1 O9 Gd1 111.4(7) . . ?
O10 N1 O11 121.7(10) . . ?
O10 N1 O9 121.0(11) . . ?
O11 N1 O9 117.2(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Se2 O1 Gd1 -172.1(5) . . . 4_755 ?
O3 Se2 O1 Gd1 -72.9(5) . . . 4_755 ?
O1 Se2 O2 Gd1 -123.1(4) . . . 1_665 ?
O3 Se2 O2 Gd1 133.6(4) . . . 1_665 ?
O1 Se2 O3 Se1 21.1(6) . . . . ?
O2 Se2 O3 Se1 125.3(6) . . . . ?
O4 Se1 O3 Se2 33.9(6) . . . . ?
O5 Se1 O3 Se2 139.2(6) . . . . ?
O5 Se1 O4 Gd1 -163.7(6) . . . 4_755 ?
O3 Se1 O4 Gd1 -66.9(6) . . . 4_755 ?
O4 Se1 O5 Gd1 -97.5(5) . . . . ?
O3 Se1 O5 Gd1 160.4(5) . . . . ?
O4 Gd1 O5 Se1 90.4(5) 4_745 . . . ?
O1 Gd1 O5 Se1 13.1(4) 4_745 . . . ?
O2 Gd1 O5 Se1 38.0(8) 1_445 . . . ?
O7 Gd1 O5 Se1 -110.1(5) . . . . ?
O6 Gd1 O5 Se1 169.7(6) . . . . ?
O9 Gd1 O5 Se1 -143.9(4) . . . . ?
O8 Gd1 O5 Se1 -52.1(5) . . . . ?
O4 Gd1 O9 N1 -9.2(9) 4_745 . . . ?
O1 Gd1 O9 N1 98.2(9) 4_745 . . . ?
O2 Gd1 O9 N1 55.0(8) 1_445 . . . ?
O5 Gd1 O9 N1 -123.9(7) . . . . ?
O7 Gd1 O9 N1 -159.1(9) . . . . ?
O6 Gd1 O9 N1 -78.8(8) . . . . ?
O8 Gd1 O9 N1 130.0(8) . . . . ?
Gd1 O9 N1 O10 -160.8(10) . . . . ?
Gd1 O9 N1 O11 20.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.241
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.308
