Experimental and theoretical insights into magnetic exchange and anisotropy in multinuclear cobalt complexes displaying slow relaxation.
Jana, Narayan Ch; Čižmár, Erik; Brandão, Paula; Pramanik, Kuheli; Panja, Anangamohan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10403–10415; doi:10.1039/d5dt01197c

data_7718854
_publ_section_title
;
 Experimental and theoretical insights into magnetic exchange and
 anisotropy in multinuclear cobalt complexes displaying slow relaxation.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10403
_journal_page_last               10415
_journal_paper_doi               10.1039/d5dt01197c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C66.5 H63.5 Co4 N6 O14 S2'
_chemical_formula_sum            'C66.5 H63.5 Co4 N6 O14 S2'
_chemical_formula_weight         1470.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-18 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.053(17)
_cell_angle_gamma                90
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_cell_length_b                   16.080(11)
_cell_length_c                   20.016(13)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.91
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_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0518
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+4.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5903
_reflns_number_total             7282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01197c2.cif
_cod_data_source_block           Complex-3_apjg289
_cod_depositor_comments
'Adding full bibliography for 7718853--7718856.cif.'
_cod_original_formula_sum        'C66.50 H63.50 Co4 N6 O14 S2'
_cod_database_code               7718854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Others
 Fixed Sof: C34(0.25) H34A(0.25) H34B(0.25) H34C(0.25)
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C)
;
_shelx_res_checksum              33545
_shelx_hkl_checksum              11281
_olex2_submission_special_instructions 'No special instructions were received'