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_7063541
_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         'C47 H57.3 Co Dy N2 O12, H O0.5'
_chemical_formula_sum            'C47 H58.3 Co Dy N2 O12.5'
_chemical_formula_weight         1072.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-03
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.215(3)
_cell_length_b                   42.917(4)
_cell_length_c                   12.7391(9)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.88
_cell_volume                     19253(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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            81576
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.187
_diffrn_reflns_theta_min         2.217
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             8757
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 4291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10399
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+42.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                9687
_reflns_number_total             10399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03979c2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7063540--7063541.cif.'
_cod_original_formula_sum        'C47 H58.30 Co Dy N2 O12.50'
_cod_database_code               7063541
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.721
_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, All O(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31
 with sigma of 0.04
 C29-C33 \\sim C29A-C33
 with sigma of 0.04
3. Rigid bond restraints
 C26, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C28 \\sim C28A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C30 \\sim C30A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C29 \\sim C29A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C28, C29, C30, O14, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28A, C26A, C29A, C30A, O14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C28(0.7) C29(0.7) H29(0.7) C30(0.7) H30(0.7) H31(0.7) H31A(0.3)
 O14(0.7) C26(0.7) H26A(0.7) H26B(0.7) C28A(0.3) C26A(0.3) H26C(0.3) H26D(0.3)
 C29A(0.3) H29A(0.3) C30A(0.3) H30A(0.3) O14A(0.3) H14A(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C26(H26A,H26B), C26A(H26C,H26D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C29(H29), C30(H30), C31(H31), C31(H31A), C32(H32), C29A(H29A),
 C30A(H30A)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C)
7.d Idealised tetrahedral OH refined as rotating group:
 O14A(H14A)
;
_shelx_res_checksum              12864
_olex2_submission_special_instructions 'No special instructions were received'