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_7719962
_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 H35 Br5 Dy N5 O9 Re'
_chemical_formula_weight         1237.78
_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   geom
_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                111.967(2)
_cell_angle_beta                 95.813(2)
_cell_angle_gamma                104.973(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2713(4)
_cell_length_b                   14.8567(8)
_cell_length_c                   15.9073(11)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.60
_cell_volume                     1708.02(18)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            101943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.773
_diffrn_reflns_theta_min         2.831
_exptl_absorpt_coefficient_mu    11.609
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   0.6334
_exptl_transmission_factor_min   0.4618
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00133(7)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+2.0006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9321
_reflns_number_total             11558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01890k2.cif
_cod_data_source_block           LS_CF_ReDy198_2_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        1708.02(17)
_cod_database_code               7719962
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11869