# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_GdCl3-hexahydrate-173
_database_code_depnum_ccdc_archive 'CCDC 2416579'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Gadolinium(III) Chloride Hexahydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl3 H12 Gd O6'
_chemical_formula_weight         371.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   7.9044(5)
_cell_length_b                   6.5160(3)
_cell_length_c                   9.6279(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.693(5)
_cell_angle_gamma                90
_cell_volume                     494.86(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    983
_cell_measurement_theta_min      4.6320
_cell_measurement_theta_max      29.9610

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.213
_exptl_absorpt_coefficient_mu    7.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number            3424
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.126
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_full        25.242
_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             973
_reflns_number_gt                958
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0262P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.308(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         973
_refine_ls_number_parameters     66
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.169
_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 0.250000 0.34829(2) 0.750000 0.01123(13) Uani 1 2 d S T P . .
Cl1 Cl 0.24022(10) 0.66451(10) 0.94155(8) 0.01905(19) Uani 1 1 d . . . . .
Cl2 Cl 0.250000 0.12412(16) 0.250000 0.0212(2) Uani 1 2 d S T P . .
O1 O 0.5432(2) 0.4506(3) 0.7814(2) 0.0210(4) Uani 1 1 d D . . . .
H1O1 H 0.600(4) 0.410(5) 0.850(3) 0.032 Uiso 1 1 d D U . . .
H2O1 H 0.577(5) 0.569(4) 0.765(4) 0.033 Uiso 1 1 d D U . . .
O2 O 0.3940(3) 0.2006(4) 0.5612(2) 0.0209(4) Uani 1 1 d D . . . .
H1O2 H 0.489(3) 0.240(7) 0.546(3) 0.031 Uiso 1 1 d D U . . .
H2O2 H 0.343(4) 0.173(5) 0.487(3) 0.031 Uiso 1 1 d D U . . .
O3 O 0.0873(2) 0.0753(3) 0.6455(2) 0.0203(4) Uani 1 1 d D . . . .
H1O3 H -0.009(3) 0.042(5) 0.671(4) 0.030 Uiso 1 1 d D U . . .
H2O3 H 0.133(4) -0.038(4) 0.628(4) 0.030 Uiso 1 1 d D U . . .

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 0.01167(16) 0.01030(17) 0.01186(16) 0.000 0.00175(8) 0.000
Cl1 0.0224(4) 0.0171(4) 0.0180(4) -0.0045(2) 0.0038(3) -0.0015(2)
Cl2 0.0186(5) 0.0231(6) 0.0220(5) 0.000 0.0022(4) 0.000
O1 0.0173(10) 0.0199(12) 0.0255(10) 0.0035(9) -0.0011(8) -0.0040(8)
O2 0.0198(11) 0.0250(11) 0.0186(10) -0.0062(9) 0.0063(8) -0.0027(9)
O3 0.0185(10) 0.0148(12) 0.0281(11) -0.0075(9) 0.0044(8) -0.0032(9)

_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 O3 2.379(2) . ?
Gd1 O3 2.379(2) 2_556 ?
Gd1 O2 2.406(2) . ?
Gd1 O2 2.406(2) 2_556 ?
Gd1 O1 2.4114(18) . ?
Gd1 O1 2.4114(18) 2_556 ?
Gd1 Cl1 2.7697(7) 2_556 ?
Gd1 Cl1 2.7697(7) . ?
O1 H1O1 0.819(18) . ?
O1 H2O1 0.837(18) . ?
O2 H1O2 0.814(18) . ?
O2 H2O2 0.820(18) . ?
O3 H1O3 0.840(18) . ?
O3 H2O3 0.843(18) . ?

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 Gd1 O3 83.26(11) . 2_556 ?
O3 Gd1 O2 69.57(7) . . ?
O3 Gd1 O2 75.61(7) 2_556 . ?
O3 Gd1 O2 75.61(8) . 2_556 ?
O3 Gd1 O2 69.57(7) 2_556 2_556 ?
O2 Gd1 O2 132.87(12) . 2_556 ?
O3 Gd1 O1 138.45(7) . . ?
O3 Gd1 O1 70.42(7) 2_556 . ?
O2 Gd1 O1 73.01(8) . . ?
O2 Gd1 O1 120.88(7) 2_556 . ?
O3 Gd1 O1 70.42(7) . 2_556 ?
O3 Gd1 O1 138.45(7) 2_556 2_556 ?
O2 Gd1 O1 120.88(7) . 2_556 ?
O2 Gd1 O1 73.01(7) 2_556 2_556 ?
O1 Gd1 O1 147.91(11) . 2_556 ?
O3 Gd1 Cl1 108.19(5) . 2_556 ?
O3 Gd1 Cl1 143.13(5) 2_556 2_556 ?
O2 Gd1 Cl1 76.09(6) . 2_556 ?
O2 Gd1 Cl1 146.64(6) 2_556 2_556 ?
O1 Gd1 Cl1 79.04(5) . 2_556 ?
O1 Gd1 Cl1 77.22(6) 2_556 2_556 ?
O3 Gd1 Cl1 143.13(5) . . ?
O3 Gd1 Cl1 108.19(5) 2_556 . ?
O2 Gd1 Cl1 146.64(6) . . ?
O2 Gd1 Cl1 76.09(6) 2_556 . ?
O1 Gd1 Cl1 77.22(6) . . ?
O1 Gd1 Cl1 79.04(5) 2_556 . ?
Cl1 Gd1 Cl1 83.86(3) 2_556 . ?
Gd1 O1 H1O1 119(3) . . ?
Gd1 O1 H2O1 123(2) . . ?
H1O1 O1 H2O1 107(3) . . ?
Gd1 O2 H1O2 120(3) . . ?
Gd1 O2 H2O2 121(3) . . ?
H1O2 O2 H2O2 109(3) . . ?
Gd1 O3 H1O3 123(2) . . ?
Gd1 O3 H2O3 121(2) . . ?
H1O3 O3 H2O3 104(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 Cl1 0.819(18) 2.351(19) 3.166(2) 173(4) 3_667 yes
O1 H2O1 Cl2 0.837(18) 2.43(2) 3.242(2) 164(3) 3_666 yes
O2 H1O2 Cl1 0.814(18) 2.37(2) 3.162(2) 165(3) 4_665 yes
O2 H2O2 Cl2 0.820(18) 2.37(2) 3.175(2) 167(3) . yes
O3 H1O3 Cl2 0.840(18) 2.36(2) 3.187(2) 167(3) 3_556 yes
O3 H2O3 Cl1 0.843(18) 2.302(18) 3.142(2) 175(3) 2_546 yes

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.157

_shelx_res_file                  
;
TITL shelxt_a.res in P2/n
    shelx.res
    created by SHELXL-2018/3 at 09:59:01 on 30-Oct-2023
CELL  0.71073   7.9044   6.5160   9.6279   90.000   93.693   90.000
ZERR     2.00   0.0005   0.0003   0.0005    0.000    0.005    0.000
LATT   1
SYMM  1/2 - X,   Y, 1/2 - Z
SFAC  H    O    CL   GD
UNIT  24 12 6 2
MERG   2
OMIT    -2.00  52.00
EQIV $2 -x+1, -y+1, -z+2

HTAB
REM Instructions for potential hydrogen bonds
HTAB O1 Cl1_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB O1 Cl2_$3
EQIV $4 x+1/2, -y+1, z-1/2
HTAB O2 Cl1_$4
HTAB O2 Cl2
EQIV $5 -x, -y, -z+1
HTAB O3 Cl2_$5
EQIV $6 -x+1/2, y-1, -z+3/2
HTAB O3 Cl1_$6

FMAP   2
PLAN   20
ACTA
DFIX 0.84 0.02 O1 H1O1 O1 H2O1
DFIX 1.328 0.02 H1O1 H2O1

DFIX 0.84 0.02 O2 H1O2 O2 H2O2
DFIX 1.328 0.02 H1O2 H2O2

DFIX 0.84 0.02 O3 H1O3 O3 H2O3
DFIX 1.328 0.02 H1O3 H2O3

BOND   $H
LIST   4
L.S.  10
TEMP  -100.00
WGHT    0.026200
EXTI    0.308084
FVAR       5.21520
GD1   4    0.250000    0.348291    0.750000    10.50000    0.01167    0.01030 =
         0.01186    0.00000    0.00175    0.00000
CL1   3    0.240216    0.664505    0.941554    11.00000    0.02236    0.01713 =
         0.01799   -0.00447    0.00376   -0.00146
CL2   3    0.250000    0.124118    0.250000    10.50000    0.01856    0.02315 =
         0.02196    0.00000    0.00221    0.00000
O1    2    0.543157    0.450580    0.781363    11.00000    0.01730    0.01993 =
         0.02547    0.00349   -0.00109   -0.00397
H1O1  1    0.599743    0.409635    0.850128    11.00000   -1.50000
H2O1  1    0.577251    0.569258    0.765125    11.00000   -1.55060

O2    2    0.393960    0.200639    0.561213    11.00000    0.01980    0.02503 =
         0.01857   -0.00625    0.00632   -0.00267
H1O2  1    0.488864    0.239942    0.546346    11.00000   -1.50000
H2O2  1    0.342878    0.172584    0.486813    11.00000   -1.50000
O3    2    0.087320    0.075343    0.645546    11.00000    0.01848    0.01476 =
         0.02807   -0.00754    0.00443   -0.00319
H1O3  1   -0.008661    0.042046    0.670674    11.00000   -1.50000
H2O3  1    0.132739   -0.037951    0.627758    11.00000   -1.50000
HKLF    4




REM  shelxt_a.res in P2/n
REM wR2 = 0.0405, GooF = S = 1.172, Restrained GooF = 1.169 for all data
REM R1 = 0.0165 for 958 Fo > 4sig(Fo) and 0.0169 for all 973 data
REM 66 parameters refined using 9 restraints

END

WGHT      0.0262      0.0000

REM Instructions for potential hydrogen bonds
HTAB O1 Cl1_$2
HTAB O1 Cl2_$3
HTAB O2 Cl1_$4
HTAB O2 Cl2
HTAB O3 Cl2_$5
HTAB O3 Cl1_$6

REM Highest difference peak  0.665,  deepest hole -0.989,  1-sigma level  0.157
Q1    1   0.2500 -0.0380  0.7500  10.50000  0.05    0.67
Q2    1   0.2163  0.5585  0.7029  11.00000  0.05    0.43
Q3    1   0.2285  0.1330  0.7066  11.00000  0.05    0.43
Q4    1   0.1222  0.3511  0.7552  11.00000  0.05    0.39
Q5    1   0.2070  0.6627  0.7947  11.00000  0.05    0.38
Q6    1   0.5385  0.2952  0.9148  11.00000  0.05    0.35
Q7    1   0.0313 -0.2391  0.5430  11.00000  0.05    0.31
Q8    1  -0.0407  0.1709  0.5944  11.00000  0.05    0.29
Q9    1   0.1107 -0.2013  0.6011  11.00000  0.05    0.29
Q10   1   0.2243  0.2223  0.6294  11.00000  0.05    0.29
Q11   1   0.1108  0.2344  0.6553  11.00000  0.05    0.29
Q12   1   0.5000  0.5000  0.5000  10.50000  0.05    0.29
Q13   1   0.1139  0.0680  0.2808  11.00000  0.05    0.29
Q14   1  -0.0585 -0.0476  0.8302  11.00000  0.05    0.29
Q15   1   0.5357  0.7104  0.8619  11.00000  0.05    0.29
Q16   1  -0.0353 -0.1605  0.6061  11.00000  0.05    0.28
Q17   1  -0.1093  0.0120  0.6747  11.00000  0.05    0.28
Q18   1   0.3924  0.5203  0.8967  11.00000  0.05    0.28
Q19   1  -0.1303 -0.0205  0.7123  11.00000  0.05    0.28
Q20   1   0.2198  0.7808  0.8141  11.00000  0.05    0.27
;
_shelx_res_checksum              90845

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_GdCl3-hexahydrate-RT
_database_code_depnum_ccdc_archive 'CCDC 2416580'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2025-01-13 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Gadolinium(III) Chloride Hexahydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl3 H12 Gd O6'
_chemical_formula_weight         371.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   7.9198(3)
_cell_length_b                   6.5200(3)
_cell_length_c                   9.6421(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.650(4)
_cell_angle_gamma                90
_cell_volume                     496.88(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1383
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      29.9630

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.291
_exptl_absorpt_coefficient_mu    7.461
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_T_max  0.248
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number            5945
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_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             978
_reflns_number_gt                968
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.467(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         978
_refine_ls_number_parameters     66
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.210
_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 0.250000 0.34819(2) 0.750000 0.01405(15) Uani 1 2 d S T P . .
Cl1 Cl 0.23998(13) 0.66383(10) 0.94125(10) 0.0246(2) Uani 1 1 d . . . . .
Cl2 Cl 0.250000 0.12402(18) 0.250000 0.0274(3) Uani 1 2 d S T P . .
O1 O 0.5428(3) 0.4509(3) 0.7818(2) 0.0260(5) Uani 1 1 d D . . . .
H1O1 H 0.596(5) 0.421(6) 0.856(3) 0.039 Uiso 1 1 d D U . . .
H2O1 H 0.574(5) 0.572(4) 0.764(4) 0.040 Uiso 1 1 d D U . . .
O2 O 0.3940(3) 0.2007(4) 0.5615(2) 0.0267(5) Uani 1 1 d D . . . .
H1O2 H 0.487(3) 0.249(7) 0.545(4) 0.040 Uiso 1 1 d D U . . .
H2O2 H 0.346(5) 0.178(5) 0.483(3) 0.040 Uiso 1 1 d D U . . .
O3 O 0.0875(3) 0.0755(4) 0.6458(2) 0.0264(5) Uani 1 1 d D . . . .
H1O3 H -0.009(3) 0.044(6) 0.670(4) 0.040 Uiso 1 1 d D U . . .
H2O3 H 0.132(4) -0.040(4) 0.628(4) 0.040 Uiso 1 1 d D U . . .

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 0.01429(19) 0.01343(18) 0.01464(17) 0.000 0.00252(10) 0.000
Cl1 0.0297(5) 0.0215(5) 0.0231(4) -0.0060(2) 0.0055(4) -0.0018(3)
Cl2 0.0243(6) 0.0298(6) 0.0283(6) 0.000 0.0030(5) 0.000
O1 0.0198(11) 0.0254(13) 0.0325(12) 0.0037(9) -0.0011(9) -0.0045(9)
O2 0.0270(13) 0.0312(11) 0.0229(11) -0.0067(10) 0.0095(9) -0.0036(11)
O3 0.0229(11) 0.0213(12) 0.0358(12) -0.0104(10) 0.0069(9) -0.0048(10)

_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 O3 2.380(2) . ?
Gd1 O3 2.380(2) 2_556 ?
Gd1 O2 2.407(2) . ?
Gd1 O2 2.407(2) 2_556 ?
Gd1 O1 2.414(2) 2_556 ?
Gd1 O1 2.414(2) . ?
Gd1 Cl1 2.7677(8) 2_556 ?
Gd1 Cl1 2.7678(8) . ?
O1 H1O1 0.828(18) . ?
O1 H2O1 0.846(19) . ?
O2 H1O2 0.827(18) . ?
O2 H2O2 0.834(19) . ?
O3 H1O3 0.836(18) . ?
O3 H2O3 0.854(18) . ?

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 Gd1 O3 83.31(12) . 2_556 ?
O3 Gd1 O2 69.64(8) . . ?
O3 Gd1 O2 75.58(8) 2_556 . ?
O3 Gd1 O2 75.58(8) . 2_556 ?
O3 Gd1 O2 69.64(8) 2_556 2_556 ?
O2 Gd1 O2 132.92(13) . 2_556 ?
O3 Gd1 O1 70.38(8) . 2_556 ?
O3 Gd1 O1 138.59(8) 2_556 2_556 ?
O2 Gd1 O1 120.81(8) . 2_556 ?
O2 Gd1 O1 73.10(8) 2_556 2_556 ?
O3 Gd1 O1 138.59(8) . . ?
O3 Gd1 O1 70.38(8) 2_556 . ?
O2 Gd1 O1 73.10(8) . . ?
O2 Gd1 O1 120.81(8) 2_556 . ?
O1 Gd1 O1 147.81(11) 2_556 . ?
O3 Gd1 Cl1 108.17(6) . 2_556 ?
O3 Gd1 Cl1 143.06(6) 2_556 2_556 ?
O2 Gd1 Cl1 76.04(7) . 2_556 ?
O2 Gd1 Cl1 146.64(6) 2_556 2_556 ?
O1 Gd1 Cl1 77.13(6) 2_556 2_556 ?
O1 Gd1 Cl1 79.07(6) . 2_556 ?
O3 Gd1 Cl1 143.06(6) . . ?
O3 Gd1 Cl1 108.17(6) 2_556 . ?
O2 Gd1 Cl1 146.64(7) . . ?
O2 Gd1 Cl1 76.04(7) 2_556 . ?
O1 Gd1 Cl1 79.07(6) 2_556 . ?
O1 Gd1 Cl1 77.13(6) . . ?
Cl1 Gd1 Cl1 83.93(4) 2_556 . ?
Gd1 O1 H1O1 118(3) . . ?
Gd1 O1 H2O1 122(3) . . ?
H1O1 O1 H2O1 104(3) . . ?
Gd1 O2 H1O2 117(3) . . ?
Gd1 O2 H2O2 123(3) . . ?
H1O2 O2 H2O2 105(3) . . ?
Gd1 O3 H1O3 123(3) . . ?
Gd1 O3 H2O3 122(3) . . ?
H1O3 O3 H2O3 103(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 Cl1 0.828(18) 2.346(19) 3.173(2) 177(4) 3_667 yes
O1 H2O1 Cl2 0.846(19) 2.43(2) 3.246(2) 161(3) 3_666 yes
O2 H1O2 Cl1 0.827(18) 2.36(2) 3.168(3) 164(4) 4_665 yes
O2 H2O2 Cl2 0.834(19) 2.36(2) 3.183(2) 172(4) . yes
O3 H1O3 Cl2 0.836(18) 2.37(2) 3.192(2) 166(3) 3_556 yes
O3 H2O3 Cl1 0.854(18) 2.300(18) 3.150(2) 174(4) 2_546 yes

_refine_diff_density_max         1.082
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.159

_shelx_res_file                  
;
TITL shelxt_a.res in P2/n
    shelx.res
    created by SHELXL-2018/3 at 15:14:05 on 06-Nov-2023
REM corrected for absorption
REM Room temperature
CELL  0.71073   7.9198   6.5200   9.6421   90.000   93.650   90.000
ZERR     2.00   0.0003   0.0003   0.0005    0.000    0.004    0.000
LATT   1
SYMM  1/2 - X,   Y, 1/2 - Z
SFAC  H    O    CL   GD
UNIT  24 12 6 2
MERG   2
OMIT    -2.00  52.00
EQIV $2 -x+1, -y+1, -z+2

HTAB
REM Instructions for potential hydrogen bonds
HTAB O1 Cl1_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB O1 Cl2_$3
EQIV $4 x+1/2, -y+1, z-1/2
HTAB O2 Cl1_$4
HTAB O2 Cl2
EQIV $5 -x, -y, -z+1
HTAB O3 Cl2_$5
EQIV $6 -x+1/2, y-1, -z+3/2
HTAB O3 Cl1_$6

FMAP   2
PLAN   20
ACTA
DFIX 0.84 0.02 O1 H1O1 O1 H2O1
DFIX 1.328 0.02 H1O1 H2O1

DFIX 0.84 0.02 O2 H1O2 O2 H2O2
DFIX 1.328 0.02 H1O2 H2O2

DFIX 0.84 0.02 O3 H1O3 O3 H2O3
DFIX 1.328 0.02 H1O3 H2O3

BOND   $H
LIST   4
L.S.  10
TEMP  20.00
WGHT    0.026300
EXTI    0.466703
FVAR      10.78040
GD1   4    0.250000    0.348192    0.750000    10.50000    0.01429    0.01343 =
         0.01464    0.00000    0.00252    0.00000
CL1   3    0.239978    0.663827    0.941246    11.00000    0.02970    0.02153 =
         0.02307   -0.00600    0.00549   -0.00179
CL2   3    0.250000    0.124022    0.250000    10.50000    0.02425    0.02977 =
         0.02835    0.00000    0.00300    0.00000
O1    2    0.542771    0.450850    0.781803    11.00000    0.01975    0.02544 =
         0.03254    0.00365   -0.00107   -0.00453
H1O1  1    0.595761    0.420987    0.855840    11.00000   -1.50000
H2O1  1    0.574247    0.571568    0.764442    11.00000   -1.55060

O2    2    0.393996    0.200740    0.561453    11.00000    0.02698    0.03115 =
         0.02285   -0.00668    0.00946   -0.00360
H1O2  1    0.487191    0.249320    0.545269    11.00000   -1.50000
H2O2  1    0.346207    0.178436    0.483363    11.00000   -1.50000
O3    2    0.087486    0.075454    0.645770    11.00000    0.02285    0.02132 =
         0.03581   -0.01044    0.00688   -0.00478
H1O3  1   -0.008711    0.043657    0.669778    11.00000   -1.50000
H2O3  1    0.131566   -0.040446    0.628201    11.00000   -1.50000
HKLF    4




REM  shelxt_a.res in P2/n
REM wR2 = 0.0442, GooF = S = 1.215, Restrained GooF = 1.210 for all data
REM R1 = 0.0180 for 968 Fo > 4sig(Fo) and 0.0182 for all 978 data
REM 66 parameters refined using 9 restraints

END

WGHT      0.0263      0.0000

REM Instructions for potential hydrogen bonds
HTAB O1 Cl1_$2
HTAB O1 Cl2_$3
HTAB O2 Cl1_$4
HTAB O2 Cl2
HTAB O3 Cl2_$5
HTAB O3 Cl1_$6

REM Highest difference peak  1.082,  deepest hole -1.415,  1-sigma level  0.159
Q1    1   0.2500 -0.0421  0.7500  10.50000  0.05    1.08
Q2    1   0.1351  0.3452  0.7214  11.00000  0.05    0.99
Q3    1   0.3876  0.5010  0.7489  11.00000  0.05    0.42
Q4    1   0.4137  0.6252  0.8390  11.00000  0.05    0.37
Q5    1   0.7500  0.4281  0.7500  10.50000  0.05    0.35
Q6    1   0.1077  0.6629  0.9297  11.00000  0.05    0.35
Q7    1   0.4428  0.4180  0.6771  11.00000  0.05    0.34
Q8    1   0.1167  0.5098  0.9438  11.00000  0.05    0.33
Q9    1   0.2582  0.0326  0.5608  11.00000  0.05    0.33
Q10   1   0.3639  0.1678  0.5408  11.00000  0.05    0.32
Q11   1   0.2974  0.3361  0.5408  11.00000  0.05    0.31
Q12   1   0.3721  0.6701  0.9624  11.00000  0.05    0.31
Q13   1   0.1549  0.6898  0.8595  11.00000  0.05    0.28
Q14   1   0.1153  0.1214  0.2692  11.00000  0.05    0.27
Q15   1   0.3358  0.2572  0.6369  11.00000  0.05    0.27
Q16   1   0.1661  0.4222  0.8730  11.00000  0.05    0.26
Q17   1   0.1309  0.1053  0.1823  11.00000  0.05    0.25
Q18   1   0.1403  0.0548  0.6662  11.00000  0.05    0.23
Q19   1   0.1324  0.3225  0.5649  11.00000  0.05    0.23
Q20   1   0.5087  0.3335  0.9355  11.00000  0.05    0.22
;
_shelx_res_checksum              57671

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_chemical_properties_physical    Hygroscopic
