Synthesis with Structural and Electronic Characterization of Homoleptic Fe(II)- and Fe(III)-Fluorinated Phenolate Complexes
Stefanie A. Cantalupo; Helen E. Ferreira; Eman Bataineh; Annie J. King; Montana V. Petersen; Teresa Wojtasiewicz; Antonio G. DiPasquale; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 50 (2011) 6584–6596; doi:10.1021/ic2003782

data_4325594
_publ_section_title
;
 Synthesis with Structural and Electronic Characterization of Homoleptic
 Fe(II)- and Fe(III)-Fluorinated Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6584
_journal_page_last               6596
_journal_paper_doi               10.1021/ic2003782
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H24 F20 Fe K O10'
_chemical_formula_weight         1091.50
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.7070(10)
_cell_angle_beta                 110.9000(10)
_cell_angle_gamma                106.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4435(8)
_cell_length_b                   14.0079(10)
_cell_length_c                   14.5871(10)
_cell_measurement_reflns_used    6489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.73
_cell_volume                     2016.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+2.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                7282
_reflns_number_total             9019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2003782_si_002_6.cif
_cod_data_source_block           lhd72_compound_5
_cod_database_code               4325594