Design and Magnetic Properties of a Mononuclear Co(II) Single Molecule Magnet and Its Antiferromagnetically Coupled Binuclear Derivative.
El-Khatib, Fatima; Cahier, Benjamin; Shao, Feng; López-Jordà, Maurici; Guillot, Régis; Rivière, Eric; Hafez, Hala; Saad, Zeinab; Girerd, Jean-Jacques; Guihéry, Nathalie; Mallah, Talal; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00205

data_4345974
_publ_section_title
;
 Design and Magnetic Properties of a Mononuclear Co(II) Single Molecule
 Magnet and Its Antiferromagnetically Coupled Binuclear Derivative.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00205
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H57 Co N11, 4(Cl), 2(H2 O)'
_chemical_formula_sum            'C36 H61 Cl4 Co N11 O2'
_chemical_formula_weight         880.69
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4177(5)
_cell_length_b                   16.4177(5)
_cell_length_c                   16.4177(5)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.77
_cell_volume                     4425.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_min         1.754
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.920
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 1589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+6.6800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                3946
_reflns_number_total             4361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00205_si_002.cif
_cod_data_source_block           RX2
_cod_original_cell_volume        4425.2(4)
_cod_original_formula_sum        'C36 H61 Cl4 Co N11 O2 '
_cod_database_code               4345974
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              19248
_shelx_hkl_checksum              78183