Magnetic Anisotropy and Relaxation of Pseudotetrahedral [N~2~O~2~] Bis-Chelate Cobalt(II) Single-Ion Magnets Controlled by Dihedral Twist Through Solvomorphism
Maximilian H. Pohle; Michael Böhme; Thomas Lohmiller; Sven Ziegenbalg; Louis Blechschmidt; Helmar Görls; Alexander Schnegg; Winfried Plass; Chemistry - A European Journal 29 (2023) e202202966(1)–e202202966(7); doi:10.1002/chem.202202966

data_1573848
_publ_contact_author
;
      Winfried Plass
      Institut f\"ur Anorganische und Analytische Chemie
      Friedrich-Schiller-Universit\"at Jena
      Humboldtstr. 8
      07743 Jena
      Germany
;
_publ_contact_author_email       sekr.plass@uni-jena.de
_publ_contact_author_fax         '03641 948 132'
_publ_contact_author_phone       '03641 948 130'
_publ_section_title
;
 Magnetic Anisotropy and Relaxation of Pseudotetrahedral [N~2~O~2~]
 Bis-Chelate Cobalt(II) Single-Ion Magnets Controlled by Dihedral Twist
 Through Solvomorphism
;
_journal_coden_ASTM              CEUJED
_journal_issue                   14
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              e202202966(1)
_journal_page_last               e202202966(7)
_journal_paper_doi               10.1002/chem.202202966
_journal_volume                  29
_journal_year                    2023
_chemical_formula_moiety         'C38 H28 Co N2 O2, 2(C H4 O)'
_chemical_formula_sum            'C40 H36 Co N2 O4'
_chemical_formula_weight         667.64
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.048(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5799(4)
_cell_length_b                   19.2608(5)
_cell_length_c                   13.4268(4)
_cell_measurement_reflns_used    36146
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.680
_cell_measurement_theta_min      1.057
_cell_volume                     3252.76(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.057
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_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     429
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0896P)^2^+15.3786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4970
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            FO5341.cif
_cod_data_source_block           FO5341_1*2MeOH
_cod_original_cell_volume        3252.75(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573848
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              40403
_shelx_hkl_checksum              86886