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_7718856
_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         'C64 H68 Co4 N4 O16, 1.5(H2 O)'
_chemical_formula_sum            'C64 H71 Co4 N4 O17.5'
_chemical_formula_weight         1411.96
_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                 90.524(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2081(19)
_cell_length_b                   24.307(2)
_cell_length_c                   17.027(2)
_cell_measurement_reflns_used    592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.90
_cell_volume                     6294.0(12)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            117475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.7684
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11560
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+12.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9524
_reflns_number_total             11560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01197c2.cif
_cod_data_source_block           Complex-2_apkp994
_cod_depositor_comments
'Adding full bibliography for 7718853--7718856.cif.'
_cod_original_cell_volume        6294.1(12)
_cod_original_formula_sum        'C64 H71 Co4 N4 O17.50'
_cod_database_code               7718856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Restrained distances
 H17A-H15B
 1.9 with sigma of 0.02
 Co1-H13A \\sim Co1-H13B
 with sigma of 0.02
2. Others
 Fixed Sof: O18(0.5) H18A(0.5) H18B(0.5)
3.a Free rotating group:
 O13(H13A,H13B), O17(H17A,H17B), O18(H18A,H18B)
3.b Rotating group:
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C64(H64A,H64B), C48(H48A,H48B), C16(H16C,H16D)
3.d Aromatic/amide H refined with riding coordinates:
 C55(H55), C57(H57), C43(H43), C52(H52), C62(H62), C27(H27), C46(H46),
 C30(H30), C25(H25), C41(H41), C9(H9), C7(H7), C23(H23), C29(H29), C59(H59),
 C28(H28), C11(H11), C20(H20), C44(H44), C4(H4), C36(H36), C61(H61), C60(H60),
 C45(H45), C14(H14), C12(H12), C13(H13), C39(H39)
3.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C35(H35A,H35B,H35C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C38(H38A,H38B,
 H38C)
;
_shelx_res_checksum              43597
_shelx_hkl_checksum              75767
_olex2_submission_special_instructions 'No special instructions were received'