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_4347711
_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
_space_group_name_Hall           '-I 4ad'
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_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5878(3)
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_cell_length_c                   14.0473(5)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.5270
_cell_volume                     3413.21(15)
_computing_cell_refinement
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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_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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;
  1 omega   38.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013  179.0000 -150.0000 76

  2 omega   26.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013  -99.0000  -90.0000 55

  3 omega    8.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013   38.0000  -90.0000 96

  4 omega   90.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013  179.0000 -120.0000 26

  5 omega   49.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013   57.0000  -30.0000 56

  6 omega  -38.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013  -38.0000  -60.0000 50

  7 omega   12.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8013   57.0000   90.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
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_diffrn_reflns_theta_max         34.717
_diffrn_reflns_theta_min         4.182
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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    1.331
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1460
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.054
_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^)+(0.0694P)^2^+13.8591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2876
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00508_si_003.cif
_cod_data_source_block           coipr_110k
_cod_original_cell_volume        3413.21(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C24 H56 Co1 N2 P4 S4'
_cod_database_code               4347711