A Family of Co(II)Co(III)3 Single-Ion Magnets with Zero-Field Slow Magnetic Relaxation: Fine Tuning of Energy Barrier by Remote Substituent and Counter Cation.
Zhu, Yuan-Yuan; Zhang, Yi-Quan; Yin, Ting-Ting; Gao, Chen; Wang, Bing-Wu; Gao, Song; Inorganic chemistry 54 (2015) 5475–5486; doi:10.1021/acs.inorgchem.5b00526

data_4343021
_publ_section_title
;
 A Family of Co(II)Co(III)3 Single-Ion Magnets with Zero-Field Slow
 Magnetic Relaxation: Fine Tuning of Energy Barrier by Remote Substituent
 and Counter Cation.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5475
_journal_page_last               5486
_journal_paper_doi               10.1021/acs.inorgchem.5b00526
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         C110H120Co4N17O28
_chemical_formula_sum            'C110 H120 Co4 N17 O28'
_chemical_formula_weight         2363.95
_chemical_name_common            Co4-NO2-DIPEA(R)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.583(3)
_cell_length_b                   19.120(4)
_cell_length_c                   45.556(9)
_cell_measurement_reflns_used    34919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      1.91
_cell_volume                     10960(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '140 um'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mar555
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         Wiggler
_diffrn_radiation_type           'Synchrotron Radiation'
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            34919
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4924
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_coef       0.0068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         34919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0919P)^2^+3.6491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                29500
_reflns_number_total             34919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00526_si_002.cif
_cod_data_source_block           6R(1051821)
_cod_depositor_comments
'Adding full bibliography for 4343016--4343023.cif.'
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4343021