Linear trinuclear and tetranuclear Ln(III) compounds aggregated by multidentate Schiff base ligands: insights into the magnetocaloric effect, slow magnetic relaxation behavior and catalytic CO<sub>2</sub> conversion.
Guan, Xiao-Fen; Qiao, Na; Wu, Zhi-Lei; Wang, Wen-Min; Cui, Jian-Zhong; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12841–12848; doi:10.1039/d5dt01252j

data_7719140
_publ_section_title
;
 Linear trinuclear and tetranuclear Ln(III) compounds aggregated by
 multidentate Schiff base ligands: insights into the magnetocaloric
 effect, slow magnetic relaxation behavior and catalytic CO<sub>2</sub>
 conversion.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12841
_journal_page_last               12848
_journal_paper_doi               10.1039/d5dt01252j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C124 H106 Gd4 N6 O24'
_chemical_formula_sum            'C124 H106 Gd4 N6 O24'
_chemical_formula_weight         2693.14
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-04 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1379(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1650(5)
_cell_length_b                   14.7774(5)
_cell_length_c                   24.9626(7)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.57
_cell_volume                     5585.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         1.634
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.0104
_exptl_absorpt_correction_T_min  0.0013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.1250.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         3.380
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1230P)^2^+6.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9155
_reflns_number_total             11434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01252j2.cif
_cod_data_source_block           mo_0315_2_0m
_cod_depositor_comments
'Adding full bibliography for 7719138--7719141.cif.'
_cod_database_code               7719140
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.521
_shelx_estimated_absorpt_t_min   0.430
_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:
 C50(H50), N3(H3), C42(H42), C26(H26), C20(H20), C16(H16), C58(H58), C23(H23),
 C38(H38), C59(H59), C7(H7), C57(H57), C60(H60), C53(H53), C49(H49), C56(H56),
 C30(H30), C45(H45), C46(H46), C47(H47), C18(H18), C10(H10), C17(H17), C29(H29),
  C48(H48), C44(H44), C11(H11), C27(H27), C41(H41), C43(H43), C19(H19),
 C28(H28), C12(H12), C34(H34), C35(H35), C31(H31), C32(H32), C4(H4), C3(H3A),
 C5(H5), C33(H33)
2.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C62(H62A,H62B,H62C)
;
_shelx_res_checksum              92849
_shelx_hkl_checksum              97937
_olex2_submission_special_instructions 'No special instructions were received'