Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands as Models for Hemerythrin
Chuan He; Amy M. Barrios; Dongwhan Lee; Jane Kuzelka; Roman M. Davydov; Stephen J. Lippard; Journal of the American Chemical Society 122 (2000) 12683–12690; doi:10.1021/ja0026861

data_4116272
_publ_section_title
;
 Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands as
 Models for Hemerythrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12683
_journal_page_last               12690
_journal_paper_doi               10.1021/ja0026861
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C44 H47 Cl6 F9 Fe2 N8 O10 S3'
_chemical_formula_weight         1439.48
_chemical_name_common            '[Fe2(BPEAN)(OH)(OTf)](OTf)2 compound 1 '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.2960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9593(2)
_cell_length_b                   21.1150(4)
_cell_length_c                   12.75340(10)
_cell_measurement_temperature    188(2)
_cell_volume                     2912.45(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12323
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.970
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1460
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5683
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0026861.cif
_cod_data_source_block           compound1
_cod_database_code               4116272