Different mechanisms for lanthanide(III) sensitization and Yb-field-induced single-molecule magnet behaviour in a series of pentagonal bipyramidal and octahedral lanthanide complexes with axial phosphine oxide ligands.
Allia, Hadjer; Rodríguez Expósito, Ana; Palacios, Maria A.; Jiménez, Juan Ramón; Carneiro Neto, Albano; Moura Jr., Renaldo T.; Piccinelli, Fabio; Navarro, Amparo; Quesada-Moreno, María Mar; Colacio, Enrique; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D4CP04862H

data_7250342
_publ_section_title
;
 Different mechanisms for lanthanide(III) sensitization and
 Yb-field-induced single-molecule magnet behaviour in a series of
 pentagonal bipyramidal and octahedral lanthanide complexes with axial
 phosphine oxide ligands.
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D4CP04862H
_journal_year                    2025
_chemical_formula_moiety         'C58 H82 Cl3 Gd O3 P2'
_chemical_formula_sum            'C58 H82 Cl3 Gd O3 P2'
_chemical_formula_weight         1152.77
_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     dual
_audit_creation_date             2024-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.668(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3000(12)
_cell_length_b                   11.6907(7)
_cell_length_c                   25.6789(18)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      2.682
_cell_volume                     5182.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.104
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7819.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+6.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5958
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp04862h2.cif
_cod_data_source_block           compound_6
_cod_database_code               7250342
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H28A,H28B,H28} of C28, All C(H,H) groups
 At 1.5 times of:
  {H29C,H29D,H29E} of C29A
2. Restrained distances
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
3. Others
 Fixed Sof: H28A(0.7) H28B(0.7) H28(0.3) C29(0.7) H29A(0.7) H29B(0.7)
 C29A(0.3) H29C(0.3) H29D(0.3) H29E(0.3)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C2(H2), C6(H6), C14(H14), C12(H12), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C17(H17A,H17B), C9(H9A,H9B), C5(H5A,H5B), C15(H15A,H15B),
 C7(H7A,H7B), C1(H1A,H1B), C13(H13A,H13B), C3(H3A,H3B), C00N(H00A,H00B),
 C20(H20A,H20B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C28(H28), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C29A(H29C,H29D,H29E)
;
_shelx_res_checksum              74924
_olex2_submission_special_instructions 'No special instructions were received'