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_7701208
_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            'C17 H41 Fe N3 Si4'
_chemical_formula_weight         455.74
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.0457(3)
_cell_length_b                   34.2300(13)
_cell_length_c                   10.6870(3)
_cell_measurement_reflns_used    23669
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.19
_cell_volume                     4040.7(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.992
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15719
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         2.194
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       Block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6171
_reflns_number_total             7119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01702j2.cif
_cod_data_source_block           P21212
_cod_depositor_comments
'Adding full bibliography for 7701207--7701211.cif.'
_cod_database_code               7701208
_shelxl_version_number           2014-3
_shelx_res_checksum              95094