Ising-type Magnetic Anisotropy and Slow Relaxation of the Magnetization in Four-Coordinate Amido-Pyridine Fe<sup>II</sup> Complexes.
Werncke, C. Gunnar; Bouammali, Mohammed-Amine; Baumard, Julie; Suaud, Nicolas; Martins, Cyril; Guihéry, Nathalie; Vendier, Laure; Zheng, Jianxia; Sortais, Jean-Baptiste; Darcel, Christophe; Sabo-Etienne, Sylviane; Sutter, Jean-Pascal; Bontemps, Sébastien; Pichon, Céline; Inorganic chemistry 55 (2016) 10968–10977; doi:10.1021/acs.inorgchem.6b01512

data_4348679
_publ_section_title
;
 Ising-type Magnetic Anisotropy and Slow Relaxation of the Magnetization
 in Four-Coordinate Amido-Pyridine Fe<sup>II</sup> Complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10968
_journal_page_last               10977
_journal_paper_doi               10.1021/acs.inorgchem.6b01512
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62 H84 Fe N6, C5 H12'
_chemical_formula_sum            'C67 H96 Fe N6'
_chemical_formula_weight         1041.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.427(4)
_cell_angle_beta                 91.352(3)
_cell_angle_gamma                116.232(4)
_cell_formula_units_Z            2
_cell_length_a                   15.6210(5)
_cell_length_b                   15.8880(7)
_cell_length_c                   16.1290(6)
_cell_measurement_reflns_used    25628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2876
_cell_measurement_theta_min      2.8897
_cell_measurement_wavelength     0.71073
_cell_volume                     3054.6(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0524107
_diffrn_orient_matrix_UB_12      -0.0358415
_diffrn_orient_matrix_UB_13      -0.0171503
_diffrn_orient_matrix_UB_21      0.0042239
_diffrn_orient_matrix_UB_22      -0.0275918
_diffrn_orient_matrix_UB_23      0.022712
_diffrn_orient_matrix_UB_31      -0.0049979
_diffrn_orient_matrix_UB_32      0.0370791
_diffrn_orient_matrix_UB_33      0.0431542
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90904
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                9704
_reflns_number_total             11159
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01512_si_002.cif
_cod_data_source_block           Complex3
_cod_original_cell_volume        3054.6(2)
_cod_database_code               4348679