Structural Dependence of the Ising-type Magnetic Anisotropy and of the Relaxation Time in Mononuclear Trigonal Bipyramidal Co(II) Single Molecule Magnets.
Shao, Feng; Cahier, Benjamin; Rivière, Eric; Guillot, Régis; Guihéry, Nathalie; Campbell, Victoria E.; Mallah, Talal; Inorganic chemistry 56 (2017) 1104–1111; doi:10.1021/acs.inorgchem.6b01966

data_4345036
_publ_section_title
;
 Structural Dependence of the Ising-type Magnetic Anisotropy and of the
 Relaxation Time in Mononuclear Trigonal Bipyramidal Co(II) Single
 Molecule Magnets.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1104
_journal_page_last               1111
_journal_paper_doi               10.1021/acs.inorgchem.6b01966
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H39 Co N2 S4, Cl O4'
_chemical_formula_sum            'C19 H39 Cl Co N2 O4 S4'
_chemical_formula_weight         582.14
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1508(5)
_cell_length_b                   14.1508(5)
_cell_length_c                   14.1508(5)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.49
_cell_volume                     2833.63(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 1135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.050(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0468P)^2^+5.9343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2737
_reflns_number_total             2921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01966_si_004.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 4345036.cif.'
_cod_original_cell_volume        2833.6(3)
_cod_database_code               4345036
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
_shelx_res_checksum              37222
_shelx_hkl_checksum              75787