Experimental determination of the magnetic anisotropy in five-coordinated Co(ii) field-induced single molecule magnets.
Slavensky, Hannah H.; Parmar, Vijay S.; Leiszner, Sofie S.; Thiel, Andreas M.; Lassen, Helene; Calder, Stuart; Kibalin, Iurii; Iversen, Bo B.; Chemical science 16 (2025) 16610–16624; doi:10.1039/d5sc03103f

data_1575401
_publ_section_title
;
 Experimental determination of the magnetic anisotropy in five-coordinated
 Co(ii) field-induced single molecule magnets.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16610
_journal_page_last               16624
_journal_paper_doi               10.1039/d5sc03103f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C15 H10 Br2 Cl Co N3'
_chemical_formula_sum            'C15 H10 Br2 Cl Co N3'
_chemical_formula_weight         486.46
_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'
_audit_creation_date             '11 Nov 2020 14:03:44'
_audit_creation_method           'WinGX-routine Sortav'
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8633(3)
_cell_length_b                   8.3930(3)
_cell_length_c                   17.7573(5)
_cell_measurement_reflns_used    28390
_cell_measurement_temperature    20
_cell_measurement_theta_max      19.4748
_cell_measurement_theta_min      1.42567
_cell_volume                     1583.12(8)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      20
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2488
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            458136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        19.028
_diffrn_reflns_theta_max         19.738
_diffrn_reflns_theta_min         0.710
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.313
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   0.8639
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         28390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0095
_refine_ls_R_Fsqd_factor         0.0135
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0141
_reflns_number_gt                29237
_reflns_number_total             33624
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            d5sc03103f2.cif
_cod_data_source_block           COBR2L2
_cod_depositor_comments
'Adding full bibliography for 1575400--1575401.cif.'
_cod_database_code               1575401
_diffrn_reflns_number_extinctions 309
_diffrn_reflns_number_rejects    719
_diffrn_reflns_rejects_percent   0.157
_diffrn_reflns_number_accepted   457108