Iron in a Trigonal Tris(alkoxide) Ligand Environment
Matthew B. Chambers; Stanislav Groysman; Dino Villagrán; Daniel G. Nocera; Inorganic Chemistry 52 (2013) 3159–3169; doi:10.1021/ic302634q

data_4334199
_publ_section_title
;
 Iron in a Trigonal Tris(alkoxide) Ligand Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3159
_journal_page_last               3169
_journal_paper_doi               10.1021/ic302634q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C38 H79 O5 Fe K'
_chemical_formula_sum            'C38 H79 Fe K O5'
_chemical_formula_weight         710.981
_chemical_name_common            Fe(Ditox)3K(THF)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.4540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4202(11)
_cell_length_b                   15.8786(10)
_cell_length_c                   16.7830(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4142.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43649
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       Block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          6.443
_refine_ls_shift/su_mean         0.281
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+2.2318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4696
_reflns_number_total             5364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302634q_si_002_03.cif
_cod_data_source_block           cmpd_4_Fe(Ditox)3K(THF)2
_cod_database_code               4334199