Substituents effect on Synthesis and Magnetic Properties of Carboxylic Acid Ligands Coordinated Dysprosium Complexes
Liu, Chen-Yang; Zhang, Qing-Yun; Zhan, CaiXia; Cao, Chen; Zhong, Fu-Hui; Zheng, Xiao-Yue; Peng, Yan; Liu, Sui-Jun; Hu, Zhao-Bo; Wen, He-Rui; CrystEngComm  (2026) –; doi:10.1039/D5CE01195G

data_7251669
_publ_section_title
;
 Substituent effect on the synthesis and magnetic properties of carboxylic
 acid ligand coordinated dysprosium complexes
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2243
_journal_page_last               2249
_journal_paper_doi               10.1039/D5CE01195G
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C58 H72 Dy2 N8 O12'
_chemical_formula_sum            'C58 H72 Dy2 N8 O12'
_chemical_formula_weight         1398.23
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2px0xk
_audit_creation_date             2025-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-01 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.533(2)
_cell_angle_beta                 67.499(3)
_cell_angle_gamma                83.682(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3142(12)
_cell_length_b                   11.9766(9)
_cell_length_c                   12.1483(10)
_cell_measurement_reflns_used    8738
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      3.13
_cell_volume                     1509.1(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2742
_diffrn_reflns_av_unetI/netI     0.1660
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13592
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0663
_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^)+7.4213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4485
_reflns_number_total             5285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01195g2.cif
_cod_data_source_block           w20240415_zqy_2_0m
_cod_depositor_comments
'Adding full bibliography for 7251667--7251669.cif.'
_cod_database_code               7251669
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C00H(H00H), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00U(H00U), C00W(H00W)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00X(H00D,H00E,H00F), C00Z(H00G,H00I,H00J), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C1(H1A,H1B,H1C), C013(H01G,H01H,H01I),
 C014(H01J,H01K,H01L), C015(H01M,H01N,H01O)
;
_olex2_submission_special_instructions 'No special instructions were received'