Pushing up the easy-axis magnetic anisotropy and relaxation times in trigonal prismatic Co<sup>II</sup> mononuclear SMMs by molecular structure design.
Landart-Gereka, Aritz; Quesada-Moreno, María Mar; Palacios, María A; Díaz-Ortega, Ismael F; Nojiri, Hiroyuki; Ozerov, Mykhaylo; Krzystek, J.; Colacio, Enrique; Chemical communications (Cambridge, England) 59 (2023) 952–955; doi:10.1039/d2cc06012d

data_7131143
_publ_section_title
;
 Pushing up the easy-axis magnetic anisotropy and relaxation times in
 trigonal prismatic Co<sup>II</sup> mononuclear SMMs by molecular
 structure design.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              952
_journal_page_last               955
_journal_paper_doi               10.1039/d2cc06012d
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H27 Co1 N12 P1 S1, 2(B1 F4)'
_chemical_formula_sum            'C18 H27 B2 Co F8 N12 P S'
_chemical_formula_weight         707.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.9868(4)
_cell_length_b                   9.9868(4)
_cell_length_c                   16.0438(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.791
_cell_measurement_theta_min      2.355
_cell_volume                     1385.77(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12986
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.820
_diffrn_reflns_theta_min         2.355
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8638.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             718
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0304P)^2^+0.6754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                2096
_reflns_number_total             2143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06012d2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7131143--7131144.cif.'
_cod_original_cell_volume        1385.77(13)
_cod_database_code               7131143
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) = Uanis(F4A)
3. Others
 Fixed Sof: F4(0.21667) F4A(0.35) F3A(0.11667) F3(0.65)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C2(H2)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              11455
_shelx_hkl_checksum              87497
_olex2_submission_special_instructions 'No special instructions were received'