Picolinate-based acyclic ligand for rare earth element extraction and separation
Gao, Yangyang; Medin, Sean; Schmitz, Alexa M.; Wilson, Justin J.; Chemical Science  (2026) –; doi:10.1039/D6SC00975A

data_1577087
_publ_section_title
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 Picolinate-based acyclic ligand for rare earth element extraction and
 separation.
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_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10237
_journal_page_last               10250
_journal_paper_doi               10.1039/d6sc00975a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'C24 H26 La N4 O10, C23.968 H28 La N4 O10, 8(H2 O), 0.898(C1 H3 O1), 1.102(O)'
_chemical_formula_sum            'C48.866 H72.693 La2 N8 O30'
_chemical_formula_weight         1530.544
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_Int_Tables_number      13
_audit_creation_date             2026-03-13
_audit_creation_method
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Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
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_audit_update_record
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2026-03-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 105.955(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.903(3)
_cell_length_b                   8.2203(10)
_cell_length_c                   17.5505(19)
_cell_measurement_reflns_used    2228
_cell_measurement_temperature    100.04
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.69
_cell_volume                     2899.5(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.04
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9764
_diffrn_measurement_device_type  'bruker kappa apex 2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.9903
_diffrn_reflns_Laue_measured_fraction_max 0.9764
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12604
_diffrn_reflns_point_group_measured_fraction_full 0.9903
_diffrn_reflns_point_group_measured_fraction_max 0.9764
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             1553.248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.1408
_refine_diff_density_min         -0.9877
_refine_diff_density_rms         0.2236
_refine_ls_d_res_high            0.7861
_refine_ls_d_res_low             20.0978
_refine_ls_goodness_of_fit_ref   1.0195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.0164
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4660
_reflns_number_total             6128
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6sc00975a2.cif
_cod_data_source_block           test_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1577087.cif.
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_cod_database_code               1577087
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O20-H20a = O20-H20b = O8-H8a = O6-H6c = O1-H1
 0.84 with sigma of 0.02
 O6-H6d = O8-H8b = O7-H7a = O7-H7b
 0.84 with sigma of 0.02
 C13-O10
 1.42 with sigma of 0.001
3. Rigid bond restraints
 C13, O10, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C13 \\sim O10 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 2A
Uanis(O9) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(C7) = Uanis(C07)
Uanis(C11) = Uanis(C7) = Uanis(C07) = Uanis(C011)
5. Others
 Sof(O9)=1-FVAR(1)
 Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(O10)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C2(H2a,H2b), C5(H5a,H5b), C05(H05a,H05b), C04(H04a,H04b), C4(H4a,
 H4b), C3(H3a,H3b), C06(H06a,H06b), C03(H03a,H03b), C02(H02a,H02b)
6.b Aromatic/amide H refined with riding coordinates:
 C09(H09), C8(H8), C9(H9), C010(H010), C08(H08), C10(H10)
6.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c)
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_olex2_submission_special_instructions 'No special instructions were received'