Kink distortion of the pseudo-<i>S</i><sub>4</sub> axis in pseudotetrahedral [N<sub>2</sub>O<sub>2</sub>] bis-chelate cobalt(II) single-ion magnets leads to increased magnetic anisotropy.
Lima, Sudhir; Pohle, Maximilian H.; Böhme, Michael; Görls, Helmar; Lohmiller, Thomas; Schnegg, Alexander; Dinda, Rupam; Plass, Winfried; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01604h

data_7713350
_publ_section_title
;
 Kink distortion of the pseudo-<i>S</i><sub>4</sub> axis in
 pseudotetrahedral [N<sub>2</sub>O<sub>2</sub>] bis-chelate cobalt(II)
 single-ion magnets leads to increased magnetic anisotropy.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01604h
_journal_year                    2023
_chemical_formula_moiety         'C36 H36 Co N6 O2 S2'
_chemical_formula_sum            'C36 H36 Co N6 O2 S2'
_chemical_formula_weight         707.76
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.190(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2378(6)
_cell_length_b                   11.4015(5)
_cell_length_c                   21.3970(9)
_cell_measurement_reflns_used    28598
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      1.539
_cell_volume                     3227.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6105
_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            vine-red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+8.9179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5543
_reflns_number_total             7367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01604h2.cif
_cod_data_source_block           FO7427_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713350
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              94796