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_4345498
_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_formula_moiety         'C18 H39 Cl Co N S3, Cl O4 '
_chemical_formula_sum            'C18 H39 Cl2 Co N O4 S3'
_chemical_formula_weight         559.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 115.0890(10)
_cell_angle_gamma                90
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_cell_length_b                   10.9170(3)
_cell_length_c                   17.0452(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(1)
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_cell_volume                     2572.41(14)
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_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
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_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       bloc
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_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0240P)^2^+2.4114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6098
_reflns_number_total             7856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01966_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2572.41(13)
_cod_database_code               4345498
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-4
_shelx_res_checksum              42600
_shelx_hkl_checksum              57642