Radical-cation salts of BEDT-TTF with tris-coordinated racemic dysprosium(III) and terbium(III) anions.
Howarth, Emily; Lopez, Jordan; Ogar, Joseph O.; Blundell, Toby J.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Ihara, Yoshihiko; Coles, Simon J.; Horton, Peter N.; Christensen, Jeppe; Martin, Lee; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3207–3215; doi:10.1039/d4dt03484h

data_7717833
_publ_section_title
;
 Radical-cation salts of BEDT-TTF with tris-coordinated racemic
 dysprosium(III) and terbium(III) anions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3207
_journal_page_last               3215
_journal_paper_doi               10.1039/d4dt03484h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'5(C10 H8 S8), 3(C7 H2 O6) Tb, 2(H2 O), C2 H6 O'
_chemical_formula_sum            'C73 H56 O21 S40 Tb'
_chemical_formula_weight         2710.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.249(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   47.654(2)
_cell_length_b                   11.0579(3)
_cell_length_c                   21.3658(9)
_cell_measurement_reflns_used    12982
_cell_measurement_temperature    293.1(7)
_cell_measurement_theta_max      28.7460
_cell_measurement_theta_min      3.4270
_cell_volume                     9725.8(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.981
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5468.00
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10831
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0361P)^2^+24.2524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9411
_reflns_number_total             10831
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4dt03484h2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
'Adding full bibliography for 7717832--7717833.cif.'
_cod_original_cell_volume        9725.9(9)
_cod_database_code               7717833
_shelx_res_checksum              74346