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_4348737
_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            'C49 H42 Cl2 Co N4 O12 P2'
_chemical_formula_weight         1070.64
_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                101.464(3)
_cell_angle_beta                 92.375(3)
_cell_angle_gamma                104.764(3)
_cell_formula_units_Z            2
_cell_length_a                   11.315(2)
_cell_length_b                   11.695(2)
_cell_length_c                   19.863(4)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.68
_cell_volume                     2479.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8535
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8661
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1148P)^2^+0.5304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                5710
_reflns_number_total             8661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01544_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2479.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348737