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_7718855
_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         'C96 H90 Co7 N6 O18, 2(N O3)'
_chemical_formula_sum            'C96 H90 Co7 N8 O24'
_chemical_formula_weight         2152.26
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_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
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.8412(8)
_cell_length_b                   27.8412(8)
_cell_length_c                   10.6569(2)
_cell_measurement_reflns_used    502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     7153.8(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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.05
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28952
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             3309
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1500P)^2^+16.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2301
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01197c2.cif
_cod_data_source_block           Complex1_apkp1003
_cod_depositor_comments
'Adding full bibliography for 7718853--7718856.cif.'
_cod_original_cell_volume        7153.8(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7718855
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Restrained distances
 N2-O4
 1.3 with sigma of 0.02
 N2-O7
 1.3 with sigma of 0.02
 N2-O6
 1.3 with sigma of 0.02
 N2-O7 \\sim N2-O4 \\sim N2-O6
 with sigma of 0.002
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O4, O7, N2, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N2(0.3333) O7(0.3333) O4(0.3333) O6(0.3333)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C11(H11), C14(H14), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              20142
_shelx_hkl_checksum              27913
_olex2_submission_special_instructions 'No special instructions were received'