Ising-type magnetic anisotropy and single molecule magnet behaviour in mononuclear trigonal bipyramidal Co(ii) complexes
Ruamps, Renaud; Batchelor, Luke J.; Guillot, Régis; Zakhia, Georges; Barra, Anne-Laure; Wernsdorfer, W.; Guihéry, Nathalie; Mallah, Talal; Chemical Science 5 (2014) 3418–; doi:10.1039/C4SC00984C

data_1517338
_publ_section_title
;
 Ising-type magnetic anisotropy and single molecule magnet behaviour in
 mononuclear trigonal bipyramidal Co(ii) complexes
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3418
_journal_paper_doi               10.1039/C4SC00984C
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H30 Cl Co N4, Cl O4'
_chemical_formula_sum            'C12 H30 Cl2 Co N4 O4'
_chemical_formula_weight         424.23
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   9.891(5)
_cell_length_b                   9.891(5)
_cell_length_c                   33.183(5)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      37.32
_cell_measurement_theta_min      2.68
_cell_volume                     2811(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            13201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.32
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+4.2420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2537
_reflns_number_total             2790
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1515908
_cod_data_source_file            c4sc00984c2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1517338