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_7719960
_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 H34 Br5 Gd N5 O9 Re'
_chemical_formula_weight         1231.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-27 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                111.653(2)
_cell_angle_beta                 95.272(2)
_cell_angle_gamma                105.196(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2309(4)
_cell_length_b                   14.7812(7)
_cell_length_c                   15.6635(8)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.60
_cell_volume                     1671.04(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.830
_diffrn_reflns_theta_min         2.860
_exptl_absorpt_coefficient_mu    11.615
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   0.6449
_exptl_transmission_factor_min   0.4627
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00080(4)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+2.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8466
_reflns_number_total             10382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           mo_191213_LS_CF_Re34Gd245_0m_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_cell_volume        1671.04(14)
_cod_database_code               7719960
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91294