# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1884940'
loop_
_audit_author_name
_audit_author_address
'Song-De Han'
;Qingdao university
China
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_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            'C2 H2 Gd O6'
_chemical_formula_weight         279.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.8877(5)
_cell_length_b                   15.1186(12)
_cell_length_c                   4.7885(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     571.03(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    703
_cell_measurement_theta_min      4.0380
_cell_measurement_theta_max      32.6910

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    11.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            676
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_full        24.971
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             319
_reflns_number_gt                314
_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       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0477P)²+4.4358P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         319
_refine_ls_number_parameters     36
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.111
_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_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
Gd1 Gd 0.500000 0.20719(3) 0.500000 0.0085(3) Uani 1 4 d S T P . .
O1 O 0.3312(7) 0.0738(4) 0.500000 0.0241(14) Uani 1 2 d S T P . .
O2 O 0.4432(15) 0.1811(8) 0.000000 0.018(3) Uani 0.5 2 d S T P . .
O3 O 0.250000 0.250000 0.2357(12) 0.0202(13) Uani 1 2 d S T P . .
C1 C 0.4031(15) 0.000000 0.500000 0.019(3) Uani 1 4 d S T P . .
C2 C 0.305(2) 0.2251(10) 0.000000 0.008(3) Uani 0.5 2 d S T P . .
O4 O 0.500000 0.3674(6) 0.500000 0.041(3) Uani 1 4 d S TU P . .


_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 O1 2.416(5) 11_655 ?
Gd1 O1 2.416(5) . ?
Gd1 O4 2.422(9) . ?
Gd1 O3 2.431(3) 7_556 ?
Gd1 O3 2.431(3) 11_655 ?
Gd1 O3 2.431(3) 13_556 ?
Gd1 O3 2.431(3) . ?
Gd1 O2 2.467(3) . ?
Gd1 O2 2.467(3) 11_655 ?
Gd1 O2 2.467(3) 11_656 ?
Gd1 O2 2.467(3) 1_556 ?
Gd1 C2 2.860(9) 11_656 ?
O1 C1 1.252(8) . ?
O2 O2 0.90(2) 11_655 ?
O2 C2 1.28(2) . ?
O3 C2 1.266(9) . ?
O3 C2 1.266(9) 13 ?
C1 C1 1.53(2) 9_656 ?
C2 C2 1.15(3) 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
O1 Gd1 O1 66.9(3) 11_655 . ?
O1 Gd1 O4 146.56(13) 11_655 . ?
O1 Gd1 O4 146.56(13) . . ?
O1 Gd1 O3 77.01(11) 11_655 7_556 ?
O1 Gd1 O3 132.00(11) . 7_556 ?
O4 Gd1 O3 74.56(2) . 7_556 ?
O1 Gd1 O3 77.01(11) 11_655 11_655 ?
O1 Gd1 O3 132.00(11) . 11_655 ?
O4 Gd1 O3 74.56(2) . 11_655 ?
O3 Gd1 O3 62.7(2) 7_556 11_655 ?
O1 Gd1 O3 132.01(11) 11_655 13_556 ?
O1 Gd1 O3 77.01(11) . 13_556 ?
O4 Gd1 O3 74.56(2) . 13_556 ?
O3 Gd1 O3 108.4(2) 7_556 13_556 ?
O3 Gd1 O3 149.12(5) 11_655 13_556 ?
O1 Gd1 O3 132.01(11) 11_655 . ?
O1 Gd1 O3 77.01(11) . . ?
O4 Gd1 O3 74.56(2) . . ?
O3 Gd1 O3 149.12(5) 7_556 . ?
O3 Gd1 O3 108.4(2) 11_655 . ?
O3 Gd1 O3 62.7(2) 13_556 . ?
O1 Gd1 O2 88.1(3) 11_655 . ?
O1 Gd1 O2 76.5(3) . . ?
O4 Gd1 O2 99.2(3) . . ?
O3 Gd1 O2 134.0(3) 7_556 . ?
O3 Gd1 O2 71.6(3) 11_655 . ?
O3 Gd1 O2 113.6(3) 13_556 . ?
O3 Gd1 O2 52.4(3) . . ?
O1 Gd1 O2 76.5(3) 11_655 11_655 ?
O1 Gd1 O2 88.1(3) . 11_655 ?
O4 Gd1 O2 99.2(3) . 11_655 ?
O3 Gd1 O2 113.6(3) 7_556 11_655 ?
O3 Gd1 O2 52.4(3) 11_655 11_655 ?
O3 Gd1 O2 134.0(3) 13_556 11_655 ?
O3 Gd1 O2 71.6(3) . 11_655 ?
O2 Gd1 O2 20.9(5) . 11_655 ?
O1 Gd1 O2 76.5(3) 11_655 11_656 ?
O1 Gd1 O2 88.1(3) . 11_656 ?
O4 Gd1 O2 99.2(3) . 11_656 ?
O3 Gd1 O2 52.4(3) 7_556 11_656 ?
O3 Gd1 O2 113.6(3) 11_655 11_656 ?
O3 Gd1 O2 71.6(3) 13_556 11_656 ?
O3 Gd1 O2 134.0(3) . 11_656 ?
O2 Gd1 O2 161.6(6) . 11_656 ?
O2 Gd1 O2 152.0(6) 11_655 11_656 ?
O1 Gd1 O2 88.1(3) 11_655 1_556 ?
O1 Gd1 O2 76.5(3) . 1_556 ?
O4 Gd1 O2 99.2(3) . 1_556 ?
O3 Gd1 O2 71.6(3) 7_556 1_556 ?
O3 Gd1 O2 134.0(3) 11_655 1_556 ?
O3 Gd1 O2 52.4(3) 13_556 1_556 ?
O3 Gd1 O2 113.6(3) . 1_556 ?
O2 Gd1 O2 152.0(6) . 1_556 ?
O2 Gd1 O2 161.6(6) 11_655 1_556 ?
O2 Gd1 O2 20.9(5) 11_656 1_556 ?
O1 Gd1 C2 77.4(3) 11_655 11_656 ?
O1 Gd1 C2 112.1(3) . 11_656 ?
O4 Gd1 C2 84.6(3) . 11_656 ?
O3 Gd1 C2 26.1(3) 7_556 11_656 ?
O3 Gd1 C2 88.5(3) 11_655 11_656 ?
O3 Gd1 C2 88.6(3) 13_556 11_656 ?
O3 Gd1 C2 148.0(3) . 11_656 ?
O2 Gd1 C2 157.7(4) . 11_656 ?
O2 Gd1 C2 136.9(4) 11_655 11_656 ?
O2 Gd1 C2 26.5(4) 11_656 11_656 ?
O2 Gd1 C2 45.6(4) 1_556 11_656 ?
C1 O1 Gd1 119.6(6) . . ?
O2 O2 C2 148.7(9) 11_655 . ?
O2 O2 Gd1 79.5(3) 11_655 1_554 ?
C2 O2 Gd1 94.1(3) . 1_554 ?
O2 O2 Gd1 79.5(3) 11_655 . ?
C2 O2 Gd1 94.1(3) . . ?
Gd1 O2 Gd1 152.0(6) 1_554 . ?
C2 O3 C2 53.8(13) . 13 ?
C2 O3 Gd1 96.2(7) . . ?
C2 O3 Gd1 145.1(7) 13 . ?
C2 O3 Gd1 145.1(7) . 13_556 ?
C2 O3 Gd1 96.2(7) 13 13_556 ?
Gd1 O3 Gd1 117.3(2) . 13_556 ?
O1 C1 O1 126.1(11) . 3_556 ?
O1 C1 C1 116.9(6) . 9_656 ?
O1 C1 C1 116.9(6) 3_556 9_656 ?
C2 C2 O3 63.1(7) 13 . ?
C2 C2 O3 63.1(7) 13 13 ?
O3 C2 O3 126.2(13) . 13 ?
C2 C2 O2 170(2) 13 . ?
O3 C2 O2 116.5(7) . . ?
O3 C2 O2 116.5(7) 13 . ?
C2 C2 Gd1 117.9(6) 13 . ?
O3 C2 Gd1 57.7(4) . . ?
O3 C2 Gd1 163.4(10) 13 . ?
O2 C2 Gd1 59.4(3) . . ?
C2 C2 Gd1 117.9(6) 13 1_554 ?
O3 C2 Gd1 163.4(10) . 1_554 ?
O3 C2 Gd1 57.7(4) 13 1_554 ?
O2 C2 Gd1 59.4(3) . 1_554 ?
Gd1 C2 Gd1 113.7(6) . 1_554 ?

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
Gd1 O1 C1 O1 180.0 . . . 3_556 ?
Gd1 O1 C1 C1 0.0 . . . 9_656 ?
Gd1 O3 C2 C2 -160.4(13) . . . 13 ?
Gd1 O3 C2 C2 36(2) 13_556 . . 13 ?
C2 O3 C2 O3 -0.003(3) 13 . . 13 ?
Gd1 O3 C2 O3 -160.4(13) . . . 13 ?
Gd1 O3 C2 O3 36(2) 13_556 . . 13 ?
C2 O3 C2 O2 169(3) 13 . . . ?
Gd1 O3 C2 O2 8.6(13) . . . . ?
Gd1 O3 C2 O2 -155.4(8) 13_556 . . . ?
C2 O3 C2 Gd1 160.4(13) 13 . . . ?
Gd1 O3 C2 Gd1 -164.0(10) 13_556 . . . ?
C2 O3 C2 Gd1 98(4) 13 . . 1_554 ?
Gd1 O3 C2 Gd1 -63(3) . . . 1_554 ?
Gd1 O3 C2 Gd1 133(3) 13_556 . . 1_554 ?
O2 O2 C2 O3 -85.0(11) 11_655 . . . ?
Gd1 O2 C2 O3 -161.7(11) 1_554 . . . ?
Gd1 O2 C2 O3 -8.4(13) . . . . ?
O2 O2 C2 O3 85.0(11) 11_655 . . 13 ?
Gd1 O2 C2 O3 8.4(13) 1_554 . . 13 ?
Gd1 O2 C2 O3 161.7(11) . . . 13 ?
O2 O2 C2 Gd1 -76.6(3) 11_655 . . . ?
Gd1 O2 C2 Gd1 -153.3(7) 1_554 . . . ?
O2 O2 C2 Gd1 76.6(3) 11_655 . . 1_554 ?
Gd1 O2 C2 Gd1 153.3(7) . . . 1_554 ?

_refine_diff_density_max         1.311
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.243

