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_4347712
_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 Se4'
_chemical_formula_sum            'C24 H56 Co N2 P4 Se4'
_chemical_formula_weight         871.35
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-18T16:16:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.442(3)
_cell_angle_beta                 78.752(3)
_cell_angle_gamma                69.885(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2646(4)
_cell_length_b                   12.8147(5)
_cell_length_c                   16.2882(6)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      32.4970
_cell_measurement_theta_min      4.6020
_cell_volume                     1766.73(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      15(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
  1 omega  -59.00  -32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.5310  179.0000  120.0000 27

  2 omega   39.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373  179.0000    0.0000 26

  3 omega  -34.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373  -77.0000  150.0000 92

  4 omega  -25.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373  -99.0000   90.0000 94

  5 omega    3.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373   77.0000  -90.0000 95

  6 omega  -29.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373  -38.0000  -30.0000 80

  7 omega    4.00   41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373   77.0000    0.0000 37

  8 omega -103.00  -32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.5310  179.0000 -150.0000 71

  9 omega    8.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.9373   57.0000   30.0000 25

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23761
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.865
_diffrn_reflns_theta_min         4.284
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.638
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         11574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                9199
_reflns_number_total             11574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00508_si_004.cif
_cod_data_source_block           15k150220second
_cod_database_code               4347712