Modulation of the magnetic properties of mononuclear Dy(III) complexes by tuning the coordination geometry and local symmetry.
Zhou, Xuejuan; Qin, Huiliang; Zeng, Zhaopeng; Luo, Shuchang; Yang, Tao; Cen, Peipei; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16219–16228; doi:10.1039/d4dt02135e

data_7717000
_publ_section_title
;
 Modulation of the magnetic properties of mononuclear Dy(III) complexes by
 tuning the coordination geometry and local symmetry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16219
_journal_page_last               16228
_journal_paper_doi               10.1039/d4dt02135e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H32 Dy N6 O4, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C51 H54 B Cl2 Dy N6 O4'
_chemical_formula_weight         1059.21
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.868(2)
_cell_angle_beta                 81.870(2)
_cell_angle_gamma                79.324(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4067(5)
_cell_length_b                   14.5674(7)
_cell_length_c                   16.9951(9)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.25
_cell_measurement_theta_min      27.47
_cell_volume                     2442.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.460
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1063
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.852
_exptl_transmission_factor_min   0.760
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0203P)^2^+2.3699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9543
_reflns_number_total             11235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02135e2.cif
_cod_data_source_block           mo_xj86_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717000--7717002.cif.'
_cod_database_code               7717000
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.149
_shelx_estimated_absorpt_t_min   0.133
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C19(H19A,H19B), C20(H20A,H20B), C58(H58A,H58B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C13(H13), C14(H14),
 C16(H16), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'