Magnetic anisotropy and slow relaxation of magnetisation in double salts containing four- and six-coordinate cobalt(II) complex ions.
Juráková, Jana; Santana, Vinicius Tadeu; Pavlik, Ján; Moncoľ, Ján; Nemec, Ivan; Clemente-León, Miguel; Kuppusamy, Senthil Kumar; Ruben, Mario; Čižmár, Erik; Šalitroš, Ivan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12962–12972; doi:10.1039/d4dt01509f

data_7716577
_publ_section_title
;
 Magnetic anisotropy and slow relaxation of magnetisation in double salts
 containing four- and six-coordinate cobalt(II) complex ions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12962
_journal_page_last               12972
_journal_paper_doi               10.1039/d4dt01509f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C94 H128 Co2 N16 O4'
_chemical_formula_weight         1663.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8535(6)
_cell_length_b                   27.2121(5)
_cell_length_c                   18.7151(4)
_cell_measurement_reflns_used    32435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6790
_cell_measurement_theta_min      2.4100
_cell_volume                     9285.3(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            170652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.602
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_min         4.481
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         16373
_refine_ls_number_restraints     1171
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+33.6816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12996
_reflns_number_total             16373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01509f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7716575--7716578.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716577
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.498
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              72451
_shelx_hkl_checksum              20466