A highly conducting tetrathiafulvalene-tetracarboxylate based dysprosium(iii) 2D metal-organic framework with single molecule magnet behaviour.
Manna, Fabio; Oggianu, Mariangela; Auban-Senzier, Pascale; Novitchi, Ghenadie; Canadell, Enric; Mercuri, Maria Laura; Avarvari, Narcis; Chemical science 15 (2024) 19247–19263; doi:10.1039/d4sc05763e

data_1572989
_publ_section_title
;
 A highly conducting tetrathiafulvalene-tetracarboxylate based
 dysprosium(iii) 2D metal-organic framework with single molecule magnet
 behaviour.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19247
_journal_page_last               19263
_journal_paper_doi               10.1039/d4sc05763e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '5(C10 O8 S4), 6 Dy, 43(H2 O)'
_chemical_formula_sum            'C50 H86 Dy6 O83 S20'
_chemical_formula_weight         3631.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-17T11:30:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-03-19 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.689(3)
_cell_angle_beta                 99.245(3)
_cell_angle_gamma                102.148(3)
_cell_formula_units_Z            1
_cell_length_a                   12.2439(10)
_cell_length_b                   15.9738(14)
_cell_length_c                   16.1746(14)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.28
_cell_volume                     2670.6(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.813
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+12.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0
_reflns_number_gt                8701
_reflns_number_total             10221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05763e2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments          'Adding full bibliography for 1572989.cif.'
_cod_database_code               1572989
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              92926
_shelx_hkl_checksum              64384
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