Cubane lanthanoid complexes with tridentate [O, PO, O] coordination using tris(5-<i>tert</i>-butyl-2-hydroxyphenyl)-phosphine oxide ligands: synthesis, characterisation, and magnetic behaviour.
Mangundu, Patrick; Ho, Curtis C.; Mole, Richard A.; Korb, Marcus; Fuller, Rebecca O.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5408–5415; doi:10.1039/d5dt02969d

data_7720583
_publ_section_title
;
 Cubane lanthanoid complexes with tridentate [O, P&#xe001;O, O]
 coordination using tris(5-<i>tert</i>-butyl-2-hydroxyphenyl)-phosphine
 oxide ligands: synthesis, characterisation, and magnetic behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5408
_journal_page_last               5415
_journal_paper_doi               10.1039/d5dt02969d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C128 H176 Ho4 O24 P4'
_chemical_formula_sum            'C128 H176 Ho4 O24 P4'
_chemical_formula_weight         2882.28
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.6346(6)
_cell_length_b                   10.5685(2)
_cell_length_c                   34.5274(6)
_cell_measurement_reflns_used    27412
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.2690
_cell_measurement_theta_min      2.5200
_cell_volume                     13024.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.494
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0840P)^2^+87.5827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9387
_reflns_number_total             11463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02969d5.cif
_cod_data_source_block           mk-w-tbuph-60fob
_cod_depositor_comments
'Adding full bibliography for 7720582--7720584.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720583
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.777
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_oxdiff_exptl_absorpt_empirical_full_max 2.291
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              50677