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_7720711
_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
'C81 H119 N9 O27 P9 Sm3, C81 H118 N9 O27 P9 Sm3, 4(N O3), 16(O H2), (O H3)'
_chemical_formula_sum            'C162 H272 N22 O83 P18 Sm6'
_chemical_formula_weight         5315.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2021-05-31 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.552(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.080(5)
_cell_length_b                   24.524(7)
_cell_length_c                   26.270(8)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.677
_cell_measurement_theta_min      2.392
_cell_volume                     10969(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_publication_material  SHELXTL
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_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87562
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         0.778
_exptl_absorpt_coefficient_mu    1.804
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_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
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_refine_ls_abs_structure_details
;
 Flack x determined using 10522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         41337
_refine_ls_number_restraints     2284
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+135.0045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                30880
_reflns_number_total             41337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           R-Sm-2'
_cod_depositor_comments
'Adding full bibliography for 7720710--7720714.cif.'
_cod_original_cell_volume        10969(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7720711
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              1196
_shelx_hkl_checksum              195