Magnetic Anisotropy of Tetrahedral Co<sup>II</sup> Single-Ion Magnets: Solid-State Effects.
Sottini, Silvia; Poneti, Giordano; Ciattini, Samuele; Levesanos, Nikolaos; Ferentinos, Eleftherios; Krzystek, J.; Sorace, Lorenzo; Kyritsis, Panayotis; Inorganic chemistry 55 (2016) 9537–9548; doi:10.1021/acs.inorgchem.6b00508

data_4347709
_publ_section_title
;
 Magnetic Anisotropy of Tetrahedral Co<sup>II</sup> Single-Ion Magnets:
 Solid-State Effects.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9537
_journal_page_last               9548
_journal_paper_doi               10.1021/acs.inorgchem.6b00508
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C24 H56 Co1 N2 P4 S4'
_chemical_formula_sum            'C24 H56 Co N2 P4 S4'
_chemical_formula_weight         683.76
_space_group_IT_number           88
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_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
  1 omega   42.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       33.3877   58.0000   25.0000 45

  2 omega    4.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       33.3877   77.0000  -90.0000 92

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
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_exptl_absorpt_coefficient_mu    0.967
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_exptl_absorpt_correction_T_min  0.91479
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark intense blue'
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       prismatic
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+9.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2666
_reflns_number_total             3396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00508_si_002.cif
_cod_data_source_block           15k_secondo
_cod_original_cell_volume        3363.10(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4347709