Chiral inversion of macroscopic helical structures in coordination polymers induced by lanthanide ions †
Zhai, Zhi-Min; Bao, Song-Song; Xu, Yan; Qian, Teng; Zheng, Li-Min; Dalton Transactions  (2026) –; doi:10.1039/D5DT03094C

data_7720713
_publ_section_title
;
 Chiral inversion of macroscopic helical structures in coordination
 polymers induced by lanthanide ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6074
_journal_page_last               6084
_journal_paper_doi               10.1039/d5dt03094c
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H39 N3 O9 P3 Tb, H2 O'
_chemical_formula_sum            'C27 H41 N3 O10 P3 Tb'
_chemical_formula_weight         819.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-29 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.7581(3)
_cell_length_b                   15.7581(3)
_cell_length_c                   24.0730(7)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.300
_cell_measurement_theta_min      2.585
_cell_volume                     5176.9(2)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.031
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 2433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+21.6626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5476
_reflns_number_total             6091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
'Adding full bibliography for 7720710--7720714.cif.'
_cod_database_code               7720713
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              36020
_shelx_hkl_checksum              82655