Ionic iron(III) complexes of bis(phenol)-functionalized imidazolium cations: synthesis, structures and catalysis for aryl Grignard cross-coupling of alkyl halides.
Deng, Hai-ning; Xing, Ya-lin; Xia, Cong-liang; Sun, Hong-mei; Shen, Qi; Zhang, Yong; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11597–11607; doi:10.1039/c2dt30931a

data_7020182
_publ_section_title
;
 Ionic iron(III) complexes of bis(phenol)-functionalized imidazolium
 cations: synthesis, structures and catalysis for aryl Grignard
 cross-coupling of alkyl halides.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11597
_journal_page_last               11607
_journal_paper_doi               10.1039/c2dt30931a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C33 H49 N2 O2, Br4 Fe, 2(C4 H8 O)'
_chemical_formula_sum            'C41 H65 Br4 Fe N2 O4'
_chemical_formula_weight         1025.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.370(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.235(2)
_cell_length_b                   11.9530(11)
_cell_length_c                   18.3053(17)
_cell_measurement_reflns_used    17684
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4642.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22721
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1174P)^2^+13.2309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2661
_reflns_number_gt                5922
_reflns_number_total             8620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30931a.txt
_cod_data_source_block           shelxl2
_cod_original_cell_volume        4642.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020182