Cation-π Binding of an Alkali Metal Ion by Pendant α,α-Dimethylbenzyl Groups within a Dinuclear Iron(III) Structural Unit
Wolfgang Schmitt; Christopher E. Anson; Jonathan P. Hill; Annie K. Powell; Journal of the American Chemical Society 125 (2003) 11142–11143; doi:10.1021/ja029409+

data_4114151
_publ_contact_author
; 
'Jonathan P. Hill'
;
_publ_contact_author_email       hill@nanospace.miraikan.jst.go.jp
_publ_contact_author_phone       '+44 721 608 2135'
_publ_section_title
;
 Cation-\p Binding of an Alkali Metal Ion by Pendant \a,\a-Dimethylbenzyl
 Groups within a Dinuclear Iron(III) Structural Unit
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11142
_journal_page_last               11143
_journal_paper_doi               10.1021/ja029409+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C64 H84 Fe2 K4 N2 O24'
_chemical_formula_weight         1533.43
_chemical_name_systematic
; 
 Tripotassium [bis-{2,4-bis-((1'-methyl-1'-phenyl)methyl)
-6-(N,N-bis-(carboxymethyl)-aminomethyl)phenolato}
-bis-(\n-carbonato)potassium(I)diiron(III)] 6(water) 
 2(ethanol) solvate
;
_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                78.662(9)
_cell_angle_beta                 76.825(8)
_cell_angle_gamma                76.132(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0026(6)
_cell_length_b                   16.3913(12)
_cell_length_c                   21.9296(16)
_cell_measurement_reflns_used    7309
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.21
_cell_volume                     3360.2(4)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.2525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4672
_reflns_number_total             12236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0294092Bsi20021119_073343.cif
_cod_data_source_block           jon63
_cod_database_code               4114151