Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency and High-Field EPR Spectroscopy.
Chen, Lei; Cui, Hui-Hui; Stavretis, Shelby E.; Hunter, Seth C.; Zhang, Yi-Quan; Chen, Xue-Tai; Sun, Yi-Chen; Wang, Zhenxing; Song, You; Podlesnyak, Andrey A.; Ouyang, Zhong-Wen; Xue, Zi-Ling; Inorganic chemistry 55 (2016) 12603–12617; doi:10.1021/acs.inorgchem.6b01544

data_4348735
_publ_section_title
;
 Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies
 of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency
 and High-Field EPR Spectroscopy.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12603
_journal_page_last               12617
_journal_paper_doi               10.1021/acs.inorgchem.6b01544
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C38 H36 Co N4 O12 P2'
_chemical_formula_weight         861.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.1580(10)
_cell_angle_beta                 78.882(2)
_cell_angle_gamma                60.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7563(8)
_cell_length_b                   10.9109(8)
_cell_length_c                   19.8578(14)
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.732
_cell_measurement_theta_min      2.184
_cell_volume                     1981.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12087
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8542
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0600P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                5796
_reflns_number_total             7751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01544_si_003.cif
_cod_data_source_block           20130424e_0m
_cod_original_cell_volume        1981.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348735