Alkyl chain length influence of the functionalized diethanolamine ligand on the slow relaxation of the magnetization in {CoIII3DyIII3} complexes.
Bonnenfant, Chloë; Vadra, Nahir; Rouzières, Mathieu; Clérac, Rodolphe; Cukiernik, Fabio D.; Alborés, Pablo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2815–2825; doi:10.1039/d3dt03656a

data_7715019
_publ_section_title
;
 Alkyl chain length influence of the functionalized diethanolamine ligand
 on the slow relaxation of the magnetization in {CoIII3DyIII3} complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2815
_journal_page_last               2825
_journal_paper_doi               10.1039/d3dt03656a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C59 H122 Co3 Dy3 N4 O29'
_chemical_formula_weight         2015.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.159(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3759(4)
_cell_length_b                   19.4907(5)
_cell_length_c                   27.2707(6)
_cell_measurement_reflns_used    11241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9090
_cell_measurement_theta_min      3.5700
_cell_volume                     8704.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25479
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       prism
_exptl_crystal_F_000             4060
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.416
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Flack x determined using 2392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0697
_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^)+(0.1411P)^2^+135.6147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.409
_reflns_Friedel_fraction_full    0.430
_reflns_Friedel_fraction_max     0.402
_reflns_number_gt                10271
_reflns_number_total             13127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03656a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7715018--7715021.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7715019
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56616
_shelx_hkl_checksum              60719