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_7719993
_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 O9 Pr'
_chemical_formula_sum            'C8 H7 N O9 Pr'
_chemical_formula_weight         402.06
_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   difmap
_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                72.1430(10)
_cell_angle_beta                 80.2540(10)
_cell_angle_gamma                87.7620(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4380(2)
_cell_length_b                   8.6512(3)
_cell_length_c                   8.7348(3)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.5
_cell_volume                     527.22(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Duo with Photon 3'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.474
_diffrn_source                   'sealed-X-ray tube'
_diffrn_source_type              'Bruker D8 Venture Duo'
_exptl_absorpt_coefficient_mu    4.669
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADBS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_description       irregular
_exptl_crystal_F_000             386
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.0139
_exptl_crystal_size_min          0.0134
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0205P)^2^+0.5093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1820
_reflns_number_total             1941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02620b2.cif
_cod_data_source_block           Complex_1_Pr
_cod_database_code               7719993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H) groups
2. Others
 Fixed Sof: H3C(0.5) H3A(0.5)
3.a Rotating group:
 O2(H2A,H2B), O3(H3B,H3C,H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              49364