Water-Dependent Reactions of Diiron(II) Carboxylate Complexes
Sungho Yoon; Stephen J. Lippard; Journal of the American Chemical Society 126 (2004) 16692–16693; doi:10.1021/ja044489y

data_4113327
_publ_section_title
;
 Water-Dependent Reactions of Diiron(II) Carboxylate Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16692
_journal_page_last               16693
_journal_paper_doi               10.1021/ja044489y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C173 H136 F16 Fe4 O22'
_chemical_formula_weight         3094.22
_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                93.187(3)
_cell_angle_beta                 107.174(3)
_cell_angle_gamma                95.246(3)
_cell_formula_units_Z            1
_cell_length_a                   13.645(2)
_cell_length_b                   16.523(3)
_cell_length_c                   16.777(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3585.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27472
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.852131
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         13180
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+3.5572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                10423
_reflns_number_total             13180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044489ysi20040911_105831.cif
_cod_data_source_block           3
_cod_original_cell_volume        3585.0(10)
_cod_database_code               4113327