Ladder-type 1D coordination polymer of Dy(iii): synthesis and investigation of magnetic behaviour
Ahmed, Naushad; Nabi, Rizwan; Zhang, Xiaoguang; Darensbourg, Donald J.; CrystEngComm 27 (2025) 4508–4515; doi:10.1039/D5CE00491H

data_7250527
_publ_section_title
;
 Ladder-type 1D coordination polymer of Dy(iii): synthesis and
 investigation of magnetic behaviour
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4508
_journal_page_last               4515
_journal_paper_doi               10.1039/D5CE00491H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C25 H25 Cl Dy N5 O5'
_chemical_formula_sum            'C25 H25 Cl Dy N5 O5'
_chemical_formula_weight         673.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-24 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0002(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.54622(4)
_cell_length_b                   25.77176(17)
_cell_length_c                   13.72571(7)
_cell_measurement_reflns_used    31902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.6250
_cell_measurement_theta_min      3.4200
_cell_volume                     2662.86(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.074
_diffrn_reflns_theta_min         3.430
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.103a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0339P)^2^+3.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5593
_reflns_number_total             5746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00491h2.cif
_cod_data_source_block           Dy_1D
_cod_depositor_comments          'Adding full bibliography for 7250527.cif.'
_cod_database_code               7250527
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.78599
_olex2_refinement_description
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1. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 Dy1-H5
 2.981689 with sigma of 0.02
 C24-H5
 1.922501 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5A), C19(H19), C4(H4), C12(H12), C17(H17), C9(H9), C3(H3B),
 C11(H11), C10(H10), C18(H18), C2(H2)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
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_shelx_res_checksum              52596