UV–Vis–NIR Magnetic Linear Dichroism: A Powerful Complement to MCD for f-Block Electronic Structure
Giles, Sydney M.; O'Neil, Kevin; Ramsier, Ian E.; Angelo, Gina; Gui, Xin; Transue, Wesley J.; Chemical Science  (2025) –; doi:10.1039/D5SC05890B

data_1576340
_publ_section_title
;
 UV--Vis--NIR Magnetic Linear Dichroism: A Powerful Complement to MCD for
 f-Block Electronic Structure
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05890B
_journal_year                    2025
_chemical_formula_sum            'C28.5 H68 Mo5 N2.5 O18.5 Pr0.5'
_chemical_formula_weight         1292.00
_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-2019/2
_audit_update_record
;
2025-06-07 deposited with the CCDC.	2025-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.665(2)
_cell_angle_beta                 95.943(2)
_cell_angle_gamma                110.063(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7347(5)
_cell_length_b                   17.5024(9)
_cell_length_c                   22.5850(11)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.834
_cell_measurement_theta_min      2.5195
_cell_volume                     4625.5(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            289707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'Bruker Venture Duo I\mS'
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         24880
_refine_ls_number_restraints     2298
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0321P)^2^+11.3264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20618
_reflns_number_total             24880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05890b3.cif
_cod_data_source_block           mo_CVF48_0m_a
_cod_original_formula_sum        'C28.50 H68 Mo5 N2.50 O18.50 Pr0.50'
_cod_database_code               1576340
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              67672