Combining Coordination and Chelation Moieties to Engineer a New Linker for Lanthanide Coordination Chemistry
Katuwana Arachchige, Ashanthi Kumari; Lottes, Brett; Unruh, Daniel K.; Greer, Samuel M.; Stein, Benjamin William; Carter, Korey Prescott; Dalton Transactions  (2026) –; doi:10.1039/D5DT02620B

data_7719996
_publ_section_title
;
 Combining Coordination and Chelation Moieties to Engineer a New Linker
 for Lanthanide Coordination Chemistry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02620B
_journal_year                    2026
_chemical_formula_moiety         'C8 H7 N Nd O9'
_chemical_formula_sum            'C8 H7 N Nd O9'
_chemical_formula_weight         405.39
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-11-22
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.126(2)
_cell_angle_beta                 80.223(2)
_cell_angle_gamma                87.674(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4577(5)
_cell_length_b                   8.6194(5)
_cell_length_c                   8.6832(5)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.50
_cell_volume                     523.47(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  'XL  (Sheldrick, 2008)'
_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 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15429
_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         28.330
_diffrn_reflns_theta_min         2.483
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Bruker D8 Venture Duo'
_exptl_absorpt_coefficient_mu    5.008
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8506.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_description       irregular
_exptl_crystal_F_000             388
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0175P)^2^+2.0222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2250
_reflns_number_total             2603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02620b2.cif
_cod_data_source_block           Complex_2_Nd
_cod_database_code               7719996
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3B-O4_$1
 2.2 with sigma of 0.2
 H2B-O9_$2
 2.2 with sigma of 0.2
3.a Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5)
;
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              11144