Magnetic anisotropy in trigonal planar Fe(ii) bis(trimethylsilyl)amido complexes of the type [Fe{N(SiMe<sub>3</sub>)<sub>2</sub>}<sub>2</sub>L]-experiment and theory.
Bodenstein, Tilmann; Eichhöfer, Andreas; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15699–15712; doi:10.1039/c9dt01702j

data_7701211
_publ_section_title
;
 Magnetic anisotropy in trigonal planar Fe(ii) bis(trimethylsilyl)amido
 complexes of the type
 [Fe{N(SiMe<sub>3</sub>)<sub>2</sub>}<sub>2</sub>L]-experiment and theory.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15699
_journal_page_last               15712
_journal_paper_doi               10.1039/c9dt01702j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 H51 As Fe N2 Si4'
_chemical_formula_weight         682.85
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.654(4)
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_cell_angle_gamma                91.626(4)
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_cell_length_c                   13.8294(7)
_cell_measurement_reflns_used    19553
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_cell_measurement_theta_min      2.42
_cell_volume                     1874.95(16)
_computing_cell_refinement       'STOE X-AREA'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18246
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.746
_diffrn_reflns_theta_min         2.426
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_correction_T_min  0.6042
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_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       'irregular block'
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_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.600
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_exptl_crystal_size_min          0.100
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_refine_diff_density_rms         0.073
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6671
_reflns_number_total             7864
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           P-1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7701207--7701211.cif.'
_cod_database_code               7701211
_shelxl_version_number           2014-3
_shelx_res_checksum              49433