Self-assembly of lanthanide-based Single-Ion Magnets (SIMs) into 1D networks via Re(IV)-based metalloligands
Ferrari-Argachá, Carolina; Valiero, Santiago; Rojas-Dotti, Carlos; Loaces, Aparicio; Chiozzone, Raúl; Moliner, Fernando Nicolás; Suescun, Leopoldo; Cano, Joan; Lloret, Francesc; Martínez-Lillo, José; González, Ricardo; Dalton Transactions  (2025) –; doi:10.1039/D5DT01890K

data_7719959
_publ_section_title
;
 Self-assembly of lanthanide-based Single-Ion Magnets (SIMs) into 1D
 networks via Re(IV)-based metalloligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01890K
_journal_year                    2025
_chemical_formula_sum            'C20.67 H39.67 Br3.33 N1.67 O3 Re0.67'
_chemical_formula_weight         750.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-28 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   27.5898(10)
_cell_length_b                   18.1029(7)
_cell_length_c                   17.3668(6)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.61
_cell_volume                     8252.0(5)
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_molecular_graphics    'SHELXLE 2011 (Sheldrick, 2008)'
_computing_publication_material  'SHELXLE 2011 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            383352
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    7.823
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       plate
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4232
_refine_diff_density_max         2.630
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00038(2)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         31387
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+22.2881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24964
_reflns_number_total             31387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           Ric112_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719959
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              77521