Leveraging anion selection to modulate crystallographic symmetry in Yb(III) single-molecule magnets.
Lowe, Ethan; Hourston, Hamish; Sharma, Tanu; Dugmore, Sarah K.; Wilson, Claire; Rajaraman, Gopalan; Murrie, Mark; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14070–14078; doi:10.1039/d5dt01565k

data_7719555
_publ_section_title
;
 Leveraging anion selection to modulate crystallographic symmetry in
 Yb(III) single-molecule magnets.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14070
_journal_page_last               14078
_journal_paper_doi               10.1039/d5dt01565k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H60 As4 Cl2 O4 Yb, F6 P'
_chemical_formula_sum            'C72 H60 As4 Cl2 F6 O4 P Yb'
_chemical_formula_weight         1677.79
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.221(2)
_cell_angle_beta                 73.486(2)
_cell_angle_gamma                85.695(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8767(7)
_cell_length_b                   17.1693(10)
_cell_length_c                   18.8632(11)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.26
_cell_volume                     3326.9(4)
_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 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.140
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.745488
_exptl_absorpt_correction_T_min  0.591478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0881 before and 0.0530 after correction.
 
For component 2:
 wR2(int) was 0.1463 before and 0.0554 after correction.
 The Ratio of minimum to maximum transmission is 0.79.Final HKLF 4 output contains 108148 reflections, Rint = 0.0436
 (83681 with I > 3sig(I), Rint = 0.0420)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       plate
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0163P)^2^+30.1792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13545
_reflns_number_total             14646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01565k2.cif
_cod_data_source_block           mo_hh_thesis_3_100k_0m_4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7719555
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.618
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C027(H027), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
  C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
;
_shelx_res_checksum              63291
_olex2_submission_special_instructions 'No special instructions were received'