The distinguishing effect of the magnetic states of cobalt on the performance of single-molecule magnet behaviors in closely related CoIIIDyIII and CoIIDyIII complexes
Panja, Anangamohan; Jagličić, Zvonko; Herchel, Radovan; Jana, Narayan Ch.; Brandão, Paula; Pramanik, Kuheli; New Journal of Chemistry 48 (2024) 20410–20422; doi:10.1039/D4NJ03979C

data_7063540
_publ_section_title
;
 The distinguishing effect of the magnetic states of cobalt on the
 performance of single-molecule magnet behaviors in closely related
 CoIIIDyIII and CoIIDyIII complexes
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20410
_journal_page_last               20422
_journal_paper_doi               10.1039/D4NJ03979C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C35 H42 Co Dy N4 O15'
_chemical_formula_sum            'C35 H42 Co Dy N4 O15'
_chemical_formula_weight         980.15
_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             2024-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                67.7210(10)
_cell_angle_beta                 79.1420(10)
_cell_angle_gamma                66.4550(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1528(4)
_cell_length_b                   12.5134(4)
_cell_length_c                   14.9487(5)
_cell_measurement_reflns_used    568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      3.12
_cell_volume                     1926.63(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.4243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             8905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03979c2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7063540--7063541.cif.'
_cod_database_code               7063540
_shelx_shelxl_version_number     2018/3
_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 H(H) groups, All C(H,H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34B) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: C34A(0.45) H34A(0.45) H34B(0.45) H34C(0.45) C34B(0.55) H34D(0.55)
 H34E(0.55) H34F(0.55)
 Fixed X: H8(0.417399)
 Fixed Y: H8(0.9821)
 Fixed Z: H8(0.1077)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C20(H20), C9(H9), C23(H23), C7(H7A), C11(H11), C4(H4), C27(H27),
 C12(H12), C30(H30), C28(H28), C29(H29), C14(H14), C13(H13)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C35(H35A,H35B,H35C), C3(H3A,H3B,H3C),
 C33(H33A,H33B,H33C), C19(H19A,H19B,H19C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,
 H34F)
;
_shelx_res_checksum              49125
_olex2_submission_special_instructions 'No special instructions were received'