Modulating magnetic anisotropy in linear tetranuclear dysprosium(III) complexes <i>via</i> coordinated anions.
Lu, Guan-Lin; Chiu, Shih-Ting; Lin, Po-Heng; Long, Jérôme; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18575–18584; doi:10.1039/d4dt01949k

data_7717278
_publ_section_title
;
 Modulating magnetic anisotropy in linear tetranuclear dysprosium(III)
 complexes <i>via</i> coordinated anions.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18575
_journal_page_last               18584
_journal_paper_doi               10.1039/d4dt01949k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C98 H96 Dy4 N12 O20, 2(C H4 O)'
_chemical_formula_sum            'C100 H104 Dy4 N12 O22'
_chemical_formula_weight         2475.95
_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   mixed
_audit_creation_date             2024-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.295(2)
_cell_angle_beta                 99.543(2)
_cell_angle_gamma                117.467(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1922(8)
_cell_length_b                   14.1360(9)
_cell_length_c                   15.6765(10)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.51
_cell_volume                     2431.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.593
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0046P)^2^+6.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8332
_reflns_number_total             9959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01949k2.cif
_cod_data_source_block           st_dm_17_2_2_pl
_cod_depositor_comments
'Adding full bibliography for 7717277--7717278.cif.'
_cod_original_cell_volume        2430.9(3)
_cod_database_code               7717278
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O8(H8), O7(H7), O11(H11A)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C5(H5), C17(H17), C4(H4A), C2(H2), C20(H20), C33(H33), C41(H41),
 C18(H18), C35(H35), C15(H15), C30(H30), C45(H45), C14(H14), C3(H3), C34(H34),
 C19(H19), C42(H42), C43(H43), C11(H11), C13(H13), C26(H26), C12(H12), C44(H44),
  C28(H28), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C8(H8A,H8B,H8C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C23(H23A,H23B,H23C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              48452
_olex2_submission_special_instructions 'No special instructions were received'