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_4345499
_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_sum            'C18 H39 Br Cl Co N O4 S3'
_chemical_formula_weight         603.97
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8788(13)
_cell_length_b                   28.594(2)
_cell_length_c                   11.7160(9)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(1)
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_cell_volume                     5288.2(7)
_computing_cell_refinement       'Bruker SAINT'
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_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.623
_diffrn_reflns_theta_min         2.177
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.8154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.037
_refine_diff_density_min         -3.262
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         16248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0938
_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^)+(0.0710P)^2^+64.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12599
_reflns_number_total             16248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01966_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        5288.3(7)
_cod_database_code               4345499
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2013-4
_shelx_res_checksum              46960
_shelx_hkl_checksum              14363