Gadolinium chloride hexahydrate and its intercalation into synthetic saponite: structure, characterization and slow magnetic relaxation of the intercalated sample
Krešáková, Lenka; Tarasenko, Róbert; Orendáč, Martin; Titikov, Hryhorii; Čižmár, Erik; Kuchár, Juraj; Černák, Juraj; Jankovič, Ľuboš; Madejová, Jana; New Journal of Chemistry 49 (2025) 11520–11530; doi:10.1039/D5NJ01537E

data_7063838
_publ_section_title
;
 Gadolinium chloride hexahydrate and its intercalation into synthetic
 saponite: structure, characterization and slow magnetic relaxation of the
 intercalated sample
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11520
_journal_page_last               11530
_journal_paper_doi               10.1039/D5NJ01537E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'Cl3 Gd H12 O6'
_chemical_formula_weight         371.70
_chemical_name_systematic        'Gadolinium(III) Chloride Hexahydrate'
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-13 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.693(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9044(5)
_cell_length_b                   6.5160(3)
_cell_length_c                   9.6279(5)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      4.6320
_cell_volume                     494.86(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3424
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.492
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   analytical
_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_crystal_colour            white
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.308(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         973
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                958
_reflns_number_total             973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01537e2.cif
_cod_data_source_block           GdCl3-hexahydrate-173
_cod_depositor_comments
'Adding full bibliography for 7063838--7063839.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'Cl3 H12 Gd O6'
_cod_database_code               7063838
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90845